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 16:22:57 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_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.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_5.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5171.35 COOR>REMARK E-NOE_restraints: 162.303 COOR>REMARK E-CDIH_restraints: 5.902 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.826535E-02 COOR>REMARK RMS-CDIH_restraints: 0.605767 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 2 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 2 2 2 10 56 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:20:57 created by user: COOR>ATOM 1 HA1 GLY 1 4.002 -0.095 3.927 1.00 37.56 COOR>ATOM 2 HA2 GLY 1 4.130 0.934 2.507 1.00 37.56 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: waterrefine5.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 52.292000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 3.044000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.791000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.570000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.867000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.447000 X-PLOR>evaluate ($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= 2986(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 5444(MAXT= 36000) NGRP= 249(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 5660(MAXT= 36000) NGRP= 465(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3190(MAXA= 36000) NBOND= 3137(MAXB= 36000) NTHETA= 5468(MAXT= 36000) NGRP= 273(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3838(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 5684(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3295(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 5503(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3943(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 5719(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3478(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 5564(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 5780(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3443(MAXB= 36000) NTHETA= 5621(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4297(MAXA= 36000) NBOND= 3875(MAXB= 36000) NTHETA= 5837(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3709(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 5641(MAXT= 36000) NGRP= 446(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4357(MAXA= 36000) NBOND= 3915(MAXB= 36000) NTHETA= 5857(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3709(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 5641(MAXT= 36000) NGRP= 446(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4357(MAXA= 36000) NBOND= 3915(MAXB= 36000) NTHETA= 5857(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3709(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 5641(MAXT= 36000) NGRP= 446(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4357(MAXA= 36000) NBOND= 3915(MAXB= 36000) NTHETA= 5857(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3712(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 5642(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3917(MAXB= 36000) NTHETA= 5858(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3712(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 5642(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3917(MAXB= 36000) NTHETA= 5858(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3712(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 5642(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3917(MAXB= 36000) NTHETA= 5858(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 5658(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4408(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 5874(MAXT= 36000) NGRP= 679(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3853(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 5689(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4501(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 5905(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3853(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 5689(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4501(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 5905(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3913(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 5709(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4561(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 5925(MAXT= 36000) NGRP= 730(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 5780(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4774(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 5996(MAXT= 36000) NGRP= 801(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4279(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 5831(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4927(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 6047(MAXT= 36000) NGRP= 852(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 5870(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5044(MAXA= 36000) NBOND= 4373(MAXB= 36000) NTHETA= 6086(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4627(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 5947(MAXT= 36000) NGRP= 752(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5275(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 6163(MAXT= 36000) NGRP= 968(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4693(MAXA= 36000) NBOND= 4139(MAXB= 36000) NTHETA= 5969(MAXT= 36000) NGRP= 774(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4571(MAXB= 36000) NTHETA= 6185(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4750(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 5988(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5398(MAXA= 36000) NBOND= 4609(MAXB= 36000) NTHETA= 6204(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4915(MAXA= 36000) NBOND= 4287(MAXB= 36000) NTHETA= 6043(MAXT= 36000) NGRP= 848(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5563(MAXA= 36000) NBOND= 4719(MAXB= 36000) NTHETA= 6259(MAXT= 36000) NGRP= 1064(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 4301(MAXB= 36000) NTHETA= 6050(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5584(MAXA= 36000) NBOND= 4733(MAXB= 36000) NTHETA= 6266(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5056(MAXA= 36000) NBOND= 4381(MAXB= 36000) NTHETA= 6090(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5704(MAXA= 36000) NBOND= 4813(MAXB= 36000) NTHETA= 6306(MAXT= 36000) NGRP= 1111(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5185(MAXA= 36000) NBOND= 4467(MAXB= 36000) NTHETA= 6133(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5833(MAXA= 36000) NBOND= 4899(MAXB= 36000) NTHETA= 6349(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4473(MAXB= 36000) NTHETA= 6136(MAXT= 36000) NGRP= 941(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5842(MAXA= 36000) NBOND= 4905(MAXB= 36000) NTHETA= 6352(MAXT= 36000) NGRP= 1157(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4473(MAXB= 36000) NTHETA= 6136(MAXT= 36000) NGRP= 941(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5842(MAXA= 36000) NBOND= 4905(MAXB= 36000) NTHETA= 6352(MAXT= 36000) NGRP= 1157(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5302(MAXA= 36000) NBOND= 4545(MAXB= 36000) NTHETA= 6172(MAXT= 36000) NGRP= 977(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4977(MAXB= 36000) NTHETA= 6388(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5506(MAXA= 36000) NBOND= 4681(MAXB= 36000) NTHETA= 6240(MAXT= 36000) NGRP= 1045(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6154(MAXA= 36000) NBOND= 5113(MAXB= 36000) NTHETA= 6456(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5512(MAXA= 36000) NBOND= 4685(MAXB= 36000) NTHETA= 6242(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6160(MAXA= 36000) NBOND= 5117(MAXB= 36000) NTHETA= 6458(MAXT= 36000) NGRP= 1263(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5533(MAXA= 36000) NBOND= 4699(MAXB= 36000) NTHETA= 6249(MAXT= 36000) NGRP= 1054(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6181(MAXA= 36000) NBOND= 5131(MAXB= 36000) NTHETA= 6465(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6418(MAXA= 36000) NBOND= 5289(MAXB= 36000) NTHETA= 6544(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5845(MAXA= 36000) NBOND= 4907(MAXB= 36000) NTHETA= 6353(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6493(MAXA= 36000) NBOND= 5339(MAXB= 36000) NTHETA= 6569(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5980(MAXA= 36000) NBOND= 4997(MAXB= 36000) NTHETA= 6398(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6628(MAXA= 36000) NBOND= 5429(MAXB= 36000) NTHETA= 6614(MAXT= 36000) NGRP= 1419(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6085(MAXA= 36000) NBOND= 5067(MAXB= 36000) NTHETA= 6433(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6733(MAXA= 36000) NBOND= 5499(MAXB= 36000) NTHETA= 6649(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6301(MAXA= 36000) NBOND= 5211(MAXB= 36000) NTHETA= 6505(MAXT= 36000) NGRP= 1310(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6949(MAXA= 36000) NBOND= 5643(MAXB= 36000) NTHETA= 6721(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6403(MAXA= 36000) NBOND= 5279(MAXB= 36000) NTHETA= 6539(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7051(MAXA= 36000) NBOND= 5711(MAXB= 36000) NTHETA= 6755(MAXT= 36000) NGRP= 1560(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5379(MAXB= 36000) NTHETA= 6589(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7201(MAXA= 36000) NBOND= 5811(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5379(MAXB= 36000) NTHETA= 6589(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7201(MAXA= 36000) NBOND= 5811(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5431(MAXB= 36000) NTHETA= 6615(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7279(MAXA= 36000) NBOND= 5863(MAXB= 36000) NTHETA= 6831(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6805(MAXA= 36000) NBOND= 5547(MAXB= 36000) NTHETA= 6673(MAXT= 36000) NGRP= 1478(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6826(MAXA= 36000) NBOND= 5561(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1485(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7474(MAXA= 36000) NBOND= 5993(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1701(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6826(MAXA= 36000) NBOND= 5561(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1485(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7474(MAXA= 36000) NBOND= 5993(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1701(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6835(MAXA= 36000) NBOND= 5567(MAXB= 36000) NTHETA= 6683(MAXT= 36000) NGRP= 1488(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7483(MAXA= 36000) NBOND= 5999(MAXB= 36000) NTHETA= 6899(MAXT= 36000) NGRP= 1704(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6937(MAXA= 36000) NBOND= 5635(MAXB= 36000) NTHETA= 6717(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7585(MAXA= 36000) NBOND= 6067(MAXB= 36000) NTHETA= 6933(MAXT= 36000) NGRP= 1738(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6937(MAXA= 36000) NBOND= 5635(MAXB= 36000) NTHETA= 6717(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7585(MAXA= 36000) NBOND= 6067(MAXB= 36000) NTHETA= 6933(MAXT= 36000) NGRP= 1738(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6937(MAXA= 36000) NBOND= 5635(MAXB= 36000) NTHETA= 6717(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7585(MAXA= 36000) NBOND= 6067(MAXB= 36000) NTHETA= 6933(MAXT= 36000) NGRP= 1738(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6961(MAXA= 36000) NBOND= 5651(MAXB= 36000) NTHETA= 6725(MAXT= 36000) NGRP= 1530(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7609(MAXA= 36000) NBOND= 6083(MAXB= 36000) NTHETA= 6941(MAXT= 36000) NGRP= 1746(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7108(MAXA= 36000) NBOND= 5749(MAXB= 36000) NTHETA= 6774(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7756(MAXA= 36000) NBOND= 6181(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7114(MAXA= 36000) NBOND= 5753(MAXB= 36000) NTHETA= 6776(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7762(MAXA= 36000) NBOND= 6185(MAXB= 36000) NTHETA= 6992(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7114(MAXA= 36000) NBOND= 5753(MAXB= 36000) NTHETA= 6776(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7762(MAXA= 36000) NBOND= 6185(MAXB= 36000) NTHETA= 6992(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7147(MAXA= 36000) NBOND= 5775(MAXB= 36000) NTHETA= 6787(MAXT= 36000) NGRP= 1592(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7795(MAXA= 36000) NBOND= 6207(MAXB= 36000) NTHETA= 7003(MAXT= 36000) NGRP= 1808(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7276(MAXA= 36000) NBOND= 5861(MAXB= 36000) NTHETA= 6830(MAXT= 36000) NGRP= 1635(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7924(MAXA= 36000) NBOND= 6293(MAXB= 36000) NTHETA= 7046(MAXT= 36000) NGRP= 1851(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7276(MAXA= 36000) NBOND= 5861(MAXB= 36000) NTHETA= 6830(MAXT= 36000) NGRP= 1635(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7924(MAXA= 36000) NBOND= 6293(MAXB= 36000) NTHETA= 7046(MAXT= 36000) NGRP= 1851(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7276(MAXA= 36000) NBOND= 5861(MAXB= 36000) NTHETA= 6830(MAXT= 36000) NGRP= 1635(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7924(MAXA= 36000) NBOND= 6293(MAXB= 36000) NTHETA= 7046(MAXT= 36000) NGRP= 1851(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7279(MAXA= 36000) NBOND= 5863(MAXB= 36000) NTHETA= 6831(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7927(MAXA= 36000) NBOND= 6295(MAXB= 36000) NTHETA= 7047(MAXT= 36000) NGRP= 1852(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7363(MAXA= 36000) NBOND= 5919(MAXB= 36000) NTHETA= 6859(MAXT= 36000) NGRP= 1664(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8011(MAXA= 36000) NBOND= 6351(MAXB= 36000) NTHETA= 7075(MAXT= 36000) NGRP= 1880(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7363(MAXA= 36000) NBOND= 5919(MAXB= 36000) NTHETA= 6859(MAXT= 36000) NGRP= 1664(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) VECTOR: minimum of selected elements = 2942.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 7363(MAXA= 36000) NBOND= 5919(MAXB= 36000) NTHETA= 6859(MAXT= 36000) NGRP= 1664(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2941 atoms have been selected out of 7363 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/francis/znf42/9valid/160b-dup/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 12 and name HA ) (resid 12 and name HD# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 19 and name HA ) (resid 19 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 22 and name HA ) (resid 22 and name HB ) 0.000 0.000 2.560 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 28 and name HG ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HB2 ) (resid 28 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HB2 ) (resid 28 and name HD2# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD2 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 34 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 34 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 36 and name HD2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 43 and name HA ) (resid 43 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 47 and name HA ) (resid 47 and name HG2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 48 and name HA ) (resid 48 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 50 and name HG ) 0.000 0.000 2.830 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HA ) (resid 51 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HA ) (resid 52 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 52 and name HA ) (resid 52 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HA ) (resid 53 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HB1 ) (resid 53 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB2 ) (resid 59 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HG1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB1 ) (resid 80 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 80 and name HA ) (resid 80 and name HG1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 80 and name HA ) (resid 80 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HB ) (resid 66 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 67 and name HA ) (resid 67 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 43 and name HA ) (resid 43 and name HG1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 70 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 22 and name HA ) (resid 22 and name HG2# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 46 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 46 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 46 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 11 and name HA ) (resid 11 and name HG ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HA ) (resid 11 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 11 and name HA ) (resid 11 and name HD2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HA ) (resid 52 and name HG ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HA ) (resid 53 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HA ) (resid 53 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB2 ) (resid 55 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 84 and name HA ) (resid 84 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 88 and name HA ) (resid 88 and name HG ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 62 and name HD1# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 62 and name HD2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HA ) (resid 62 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HA ) (resid 62 and name HD2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 88 and name HA ) (resid 88 and name HD1# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 88 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 10 and name HD1 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 10 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HA ) (resid 12 and name HG# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 89 and name HA ) (resid 89 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 89 and name HA ) (resid 89 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 90 and name HA ) (resid 90 and name HD# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 40 and name HB2 ) (resid 40 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 40 and name HB1 ) (resid 40 and name HD# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 32 and name HA ) (resid 32 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HA ) (resid 32 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HA ) (resid 30 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HA ) (resid 37 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HA ) (resid 37 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HA ) (resid 47 and name HG1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HA ) (resid 51 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 79 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 3 and name HB1 ) (resid 4 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HB1 ) (resid 324 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HB# ) (resid 86 and name HB1 ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HB2 ) (resid 324 and name HG1 ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HB# ) (resid 86 and name HB2 ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 3 and name HB2 ) (resid 4 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 5 and name HA1 ) (resid 8 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 5 and name HA1 ) (resid 8 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 4 and name HB1 ) (resid 8 and name HB# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 3 and name HA ) (resid 4 and name HD# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 4 and name HG# ) (resid 8 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 4 and name HG# ) (resid 9 and name HB# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 4 and name HD# ) (resid 5 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HD1 ) (resid 7 and name HN ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 5 and name HN ) (resid 6 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HD2 ) (resid 7 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 5 and name HN ) (resid 6 and name HD2 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HG1 ) (resid 7 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HG2 ) (resid 7 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HA ) (resid 12 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HA ) (resid 12 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 9 and name HA ) (resid 12 and name HB# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 68 and name HA ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD2# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD1# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD2# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HB# ) (resid 27 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 19 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HG2# ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HG2# ) (resid 85 and name HG1# ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HG2# ) (resid 66 and name HG11 ) 0.000 0.000 3.300 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG2# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HG2# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 66 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 324 and name HG1 ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 324 and name HA ) 0.000 0.000 5.390 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 12 and name HB# ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 37 and name HB# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 38 and name HB1 ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HA ) (resid 9 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 38 and name HA ) 0.000 0.000 3.780 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 49 and name HE# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 41 and name HD1 ) (resid 49 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 41 and name HA ) (resid 49 and name HE# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 45 and name HA ) (resid 49 and name HE# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 48 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 44 and name HN ) (resid 49 and name HE# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 47 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 46 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 38 and name HD1 ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 38 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 12 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 82 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 82 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 82 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 27 and name HB# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 27 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 19 and name HN ) (resid 27 and name HB# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 66 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HN ) (resid 66 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HG2# ) (resid 70 and name HN ) 0.000 0.000 5.140 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 81 and name HB# ) 0.000 0.000 3.680 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HB# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB2 ) (resid 81 and name HB# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HG2 ) (resid 81 and name HB# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HD1 ) (resid 81 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 81 and name HB# ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 76 and name HN ) (resid 81 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 3.470 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HN ) (resid 29 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 19 and name HG# ) (resid 21 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD2# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 60 and name HA1 ) (resid 61 and name HB# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 318 and name HA ) 0.000 0.000 4.430 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE22 ) (resid 61 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE21 ) (resid 61 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HN ) (resid 61 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 61 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 61 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HG2 ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HG2# ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 89 and name HD# ) 0.000 0.000 4.220 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG1 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HG# ) (resid 22 and name HG2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HB# ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 22 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HN ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB1 ) (resid 39 and name HD2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HA ) (resid 39 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HN ) (resid 39 and name HD2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 68 and name HB# ) (resid 69 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 64 and name HB2 ) (resid 68 and name HB# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 8 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 13 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 13 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD1 ) (resid 55 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HZ2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD2 ) (resid 13 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 13 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HA ) (resid 57 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HA ) (resid 57 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HA ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 88 and name HB1 ) (resid 89 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 88 and name HB2 ) (resid 89 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HA ) (resid 55 and name HB2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HA ) (resid 55 and name HB1 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB1 ) (resid 39 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HN ) (resid 39 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HN ) (resid 11 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HN ) (resid 11 and name HD2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 11 and name HA ) (resid 14 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HN ) (resid 12 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 12 and name HN ) (resid 12 and name HD# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 12 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 13 and name HB1 ) (resid 38 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 14 and name HD# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 14 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 14 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 14 and name HA ) (resid 357 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HA ) (resid 357 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 14 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB2 ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HA ) (resid 16 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HA ) (resid 67 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HB# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 80 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 18 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HA ) (resid 18 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 18 and name HA ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 18 and name HA ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HB1 ) (resid 22 and name HG2# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 17 and name HB2 ) (resid 19 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 19 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 19 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 19 and name HN ) (resid 19 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 19 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HG# ) (resid 22 and name HB ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HA ) (resid 26 and name HB1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HA ) (resid 26 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 20 and name HA ) (resid 21 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HB ) (resid 23 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 23 and name HA1 ) (resid 25 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB2 ) (resid 385 and name HG2# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB1 ) (resid 385 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB1 ) (resid 385 and name HG2# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 23 and name HN ) (resid 24 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG2 ) (resid 358 and name HZ ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG2 ) (resid 25 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB2 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB2 ) (resid 358 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB1 ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB1 ) (resid 358 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 25 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 20 and name HA ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 20 and name HA ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 20 and name HA ) (resid 23 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 20 and name HA ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 20 and name HB# ) (resid 20 and name HG# ) 0.000 0.000 2.810 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 20 and name HG# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 20 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 20 and name HN ) (resid 20 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 20 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 382 and name HB# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 29 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 25 and name HG1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HG1 ) (resid 26 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HG2 ) (resid 26 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 26 and name HA ) (resid 26 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB2 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HE22 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HN ) (resid 26 and name HG1 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HN ) (resid 26 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HB1 ) (resid 28 and name HD2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HB1 ) (resid 28 and name HD1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HG ) (resid 378 and name HB1 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 28 and name HG ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HG ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HD# ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HE# ) 0.000 0.000 4.550 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HD# ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 29 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 30 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 30 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HG1 ) (resid 31 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HB2 ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG1# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 31 and name HB1 ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 31 and name HA ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 31 and name HG ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HA ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HD# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HG# ) (resid 354 and name HG1# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 29 and name HA ) (resid 32 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD1 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HA ) (resid 32 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HA ) (resid 32 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HB# ) (resid 354 and name HG1# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HD1 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 32 and name HB# ) (resid 32 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HG# ) (resid 33 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HE21 ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG1 ) (resid 34 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD2# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 34 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 34 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 34 and name HD1# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 34 and name HB1 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HB1 ) (resid 35 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HG ) (resid 35 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HD2# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HB1 ) (resid 35 and name HA ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 35 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 35 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 35 and name HB1 ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 35 and name HB2 ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG2# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG1# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 36 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HB# ) (resid 36 and name HG1 ) 0.000 0.000 2.950 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HB# ) (resid 36 and name HD1 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HB# ) (resid 36 and name HD2 ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HA ) (resid 36 and name HD1 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HA ) (resid 36 and name HD2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HN ) (resid 36 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HN ) (resid 36 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HG2 ) (resid 40 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HD1 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HD2 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HG1 ) (resid 40 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HG2 ) (resid 38 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HG1 ) (resid 38 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 38 and name HB2 ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HB1 ) (resid 38 and name HD1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HB1 ) (resid 39 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HB2 ) (resid 39 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 40 and name HA ) (resid 40 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 40 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HD1 ) (resid 350 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HD1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB2 ) (resid 41 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HD2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HD2 ) (resid 350 and name HG ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 41 and name HD2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 41 and name HD1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HB# ) (resid 346 and name HB1 ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HN ) (resid 41 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 40 and name HN ) (resid 41 and name HD1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HN ) (resid 41 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HA ) (resid 44 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HG# ) (resid 66 and name HD1# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HD# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 66 and name HD1# ) (resid 85 and name HA ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HD1# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 66 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HA ) (resid 42 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HG1 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HB1 ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD1 ) (resid 52 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD1 ) (resid 52 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD2 ) (resid 52 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HN ) (resid 44 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD2 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HE1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HE2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HE1 ) (resid 341 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 46 and name HE2 ) (resid 341 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 45 and name HA ) (resid 46 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HA ) (resid 46 and name HE2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HD# ) (resid 341 and name HB# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HD# ) (resid 47 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HN ) (resid 46 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HG2 ) (resid 48 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HN ) (resid 47 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 49 and name HG1 ) (resid 49 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 49 and name HG2 ) (resid 49 and name HE# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HG2 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HA ) (resid 49 and name HG2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HA ) (resid 52 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 49 and name HG2 ) (resid 50 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 48 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HG1 ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 52 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HN ) (resid 50 and name HG ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HA ) (resid 54 and name HG1# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 52 and name HB2 ) (resid 52 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 52 and name HB2 ) (resid 52 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD2 ) (resid 52 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 49 and name HA ) (resid 52 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HB2 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 52 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HG ) (resid 53 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 52 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 52 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HB2 ) (resid 53 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HB1 ) (resid 53 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HH2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 54 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HZ2 ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HN ) (resid 53 and name HD1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 54 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HG ) (resid 54 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HB1 ) (resid 53 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 339 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HG ) (resid 339 and name HD1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 53 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 339 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HG# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HD2 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HA ) (resid 54 and name HG2# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 313 and name HZ ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HB ) (resid 55 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 54 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 55 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HD# ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 55 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB2 ) (resid 55 and name HD2# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 55 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HA ) (resid 58 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 55 and name HD1# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 55 and name HD2# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 56 and name HA ) (resid 56 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 53 and name HA ) (resid 56 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 56 and name HB# ) (resid 338 and name HH2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 61 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 58 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB1 ) (resid 59 and name HD1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB1 ) (resid 59 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB2 ) (resid 62 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HA ) (resid 62 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HA ) (resid 62 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HG ) (resid 62 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD2# ) (resid 67 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB2 ) (resid 59 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD1# ) (resid 67 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HA ) (resid 59 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 59 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD2# ) (resid 81 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 59 and name HD2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD1# ) (resid 81 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE22 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 62 and name HG ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 62 and name HD2# ) 0.000 0.000 5.020 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HG1# ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB1 ) (resid 62 and name HD1# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 62 and name HD1# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HB2 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HG1 ) 0.000 0.000 4.660 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HA ) (resid 62 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HD2 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HA ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HA ) (resid 63 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HA ) (resid 67 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 62 and name HD1# ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HA ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG11 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HG11 ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HB ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 63 and name HG1 ) (resid 66 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HD2 ) 0.000 0.000 4.320 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HD1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HG1 ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HG2 ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 63 and name HG1 ) (resid 318 and name HD# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HD2 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HD1 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HA ) (resid 64 and name HD2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HA ) (resid 64 and name HD1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HB# ) (resid 65 and name HG# ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HG# ) (resid 66 and name HB ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HB ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HB ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 69 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HB ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG11 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HD1# ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HA ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HD1# ) (resid 318 and name HE# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 66 and name HN ) (resid 66 and name HD1# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 66 and name HD1# ) (resid 67 and name HN ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HG12 ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HG11 ) (resid 67 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HB ) (resid 67 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HA ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HB1 ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HB2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HA ) (resid 67 and name HE21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HA ) (resid 69 and name HG1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HA ) (resid 69 and name HG2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 69 and name HG2 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 69 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HA ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HN ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 70 and name HG# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 73 and name HN ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 73 and name HG# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HB ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 67 and name HG1 ) (resid 70 and name HG# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 67 and name HA ) (resid 70 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 67 and name HA ) (resid 70 and name HB ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 72 and name HA# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 73 and name HB# ) (resid 75 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HG# ) (resid 84 and name HD1# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 71 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 27 and name HA ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 31 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HD2 ) (resid 84 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HD2 ) (resid 81 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HG1 ) (resid 84 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB2 ) (resid 81 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB1 ) (resid 81 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HN ) (resid 75 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 74 and name HN ) (resid 75 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HA ) (resid 76 and name HA1 ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB1 ) (resid 78 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HA ) (resid 81 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HG1 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HG1 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB1 ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HA ) (resid 78 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HA ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 78 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HG1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HA ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HA ) (resid 81 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HA ) (resid 82 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 78 and name HG1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HG1 ) (resid 79 and name HN ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 78 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HD1 ) (resid 79 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG1 ) (resid 80 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG2 ) (resid 80 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 79 and name HG2 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG1 ) (resid 82 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG2 ) (resid 82 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 82 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HA ) (resid 80 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 77 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 76 and name HN ) (resid 80 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 75 and name HA ) (resid 80 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 80 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 76 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HA ) (resid 80 and name HG2 ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HN ) (resid 80 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 80 and name HG2 ) (resid 81 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 80 and name HB# ) (resid 84 and name HD2# ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 80 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HA ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 82 and name HA ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HN ) (resid 84 and name HG ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HE22 ) (resid 84 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 73 and name HE22 ) (resid 84 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 73 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 84 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 73 and name HB# ) (resid 84 and name HD2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 73 and name HG# ) (resid 84 and name HD2# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 73 and name HB# ) (resid 84 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 81 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HD1 ) (resid 84 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 75 and name HD1 ) (resid 84 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 81 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HG1# ) 0.000 0.000 3.840 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HG ) (resid 85 and name HG1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 81 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 85 and name HB ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 85 and name HG1# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG1# ) (resid 318 and name HE# ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 85 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 85 and name HG2# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 88 and name HN ) (resid 88 and name HB2 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 88 and name HN ) (resid 88 and name HB1 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 88 and name HN ) (resid 88 and name HG ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 88 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HA ) (resid 88 and name HG ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD1# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD2# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 89 and name HB# ) (resid 89 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 86 and name HA ) (resid 89 and name HD# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 89 and name HD# ) (resid 320 and name HG# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 86 and name HA ) (resid 89 and name HG1 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HA ) (resid 89 and name HG2 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 89 and name HD# ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 86 and name HN ) (resid 89 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 89 and name HN ) (resid 89 and name HG2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 91 and name HA ) (resid 92 and name HD1 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 91 and name HA ) (resid 92 and name HD2 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HG2 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HG2 ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HG2 ) (resid 70 and name HG# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 67 and name HG2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HG2 ) (resid 68 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HN ) (resid 67 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HD# ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 35 and name HA ) (resid 38 and name HE3 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HG1 ) (resid 68 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HA ) (resid 10 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HN ) (resid 68 and name HB# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 10 and name HB2 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HZ2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD2# ) (resid 56 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 14 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 12 and name HA ) (resid 15 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HA ) (resid 15 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HG# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 80 and name HG1 ) (resid 81 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB1 ) 0.000 0.000 4.440 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HE22 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG1 ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HA ) (resid 33 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG2# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 81 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 81 and name HA ) (resid 84 and name HB1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD1# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HG ) (resid 49 and name HE# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HA ) (resid 54 and name HB ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 55 and name HA ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HA ) (resid 58 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 4.160 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HA ) (resid 50 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 48 and name HA ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HA ) (resid 49 and name HE# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 49 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HA ) (resid 52 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HA ) (resid 52 and name HB2 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HD2# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HD1# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 57 and name HB1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 57 and name HB2 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 335 and name HB1 ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD1# ) (resid 56 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HA ) (resid 59 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 57 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 57 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 57 and name HG2 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HN ) (resid 57 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HA ) (resid 59 and name HB1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HG ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 59 and name HG ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HG2 ) (resid 318 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 64 and name HG2 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HG1 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG12 ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG11 ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HG11 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 67 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 67 and name HB1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 73 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 68 and name HA ) (resid 71 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 71 and name HB# ) (resid 71 and name HE22 ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HA ) (resid 73 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 66 and name HG2# ) (resid 85 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HG12 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 74 and name HG# ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 32 and name HD1 ) (resid 354 and name HG2# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 71 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 71 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD1 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD2 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 78 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 80 and name HG2 ) (resid 84 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HG ) (resid 85 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 85 and name HB ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HG ) (resid 85 and name HG2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HG ) (resid 378 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 6 and name HB1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HB1 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HA ) (resid 68 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 10 and name HN ) (resid 11 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HN ) (resid 10 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HN ) (resid 12 and name HN ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HA ) (resid 10 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HA ) (resid 11 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HN ) (resid 13 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HN ) (resid 18 and name HD# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 19 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 20 and name HN ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 25 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 25 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 30 and name HE21 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 358 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HN ) (resid 36 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 35 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HN ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HA ) (resid 33 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HN ) (resid 66 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HN ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HN ) (resid 66 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HN ) (resid 66 and name HG11 ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HN ) (resid 69 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HB2 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HG1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HE22 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HE21 ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HN ) (resid 37 and name HG2 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HN ) (resid 37 and name HG1 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 37 and name HB# ) (resid 37 and name HE21 ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HB# ) (resid 37 and name HE22 ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HN ) (resid 40 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HN ) (resid 40 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 40 and name HN ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HD2 ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HD2 ) (resid 42 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HD1 ) (resid 42 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 40 and name HN ) (resid 41 and name HD2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HN ) (resid 48 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HN ) (resid 47 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HN ) (resid 48 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HN ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HN ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HN ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HN ) (resid 51 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HN ) (resid 53 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 54 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 53 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 56 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HN ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 313 and name HZ ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HA ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 48 and name HA ) (resid 52 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HA ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HA ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 56 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HN ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HA ) (resid 56 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HA ) (resid 56 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HN ) (resid 58 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HA ) (resid 60 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE22 ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE21 ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HN ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HN ) (resid 67 and name HN ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE21 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE22 ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HA ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 64 and name HA ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HN ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 73 and name HE22 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 73 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 68 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 74 and name HN ) (resid 75 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HA ) (resid 73 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HA ) (resid 73 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HA ) (resid 71 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 71 and name HA ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 71 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HN ) (resid 75 and name HD2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 76 and name HN ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HA ) (resid 79 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HD2 ) (resid 79 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 76 and name HN ) (resid 77 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HN ) (resid 80 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 83 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 80 and name HA ) (resid 83 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 81 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 88 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HN ) (resid 88 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HA ) (resid 89 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 89 and name HN ) (resid 89 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 87 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HA ) (resid 87 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 3 and name HB2 ) (resid 5 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 3 and name HB1 ) (resid 5 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 5 and name HN ) (resid 8 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 10 and name HE ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HA ) (resid 10 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HN ) (resid 12 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HG ) (resid 12 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HD1# ) (resid 12 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HD2# ) (resid 12 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 13 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 8 and name HA ) (resid 11 and name HN ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HN ) (resid 11 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HN ) (resid 38 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HN ) (resid 12 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.720 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HN ) (resid 70 and name HG# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HA ) (resid 9 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HN ) (resid 14 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 10 and name HA ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 12 and name HA ) (resid 15 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HA ) (resid 15 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HG# ) (resid 15 and name HN ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HA ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 17 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 19 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 19 and name HG# ) (resid 22 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 19 and name HG# ) (resid 23 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 20 and name HG# ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 21 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 23 and name HN ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 23 and name HA1 ) (resid 25 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HD1 ) (resid 25 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HD2 ) (resid 25 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 25 and name HG2 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 28 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 382 and name HB# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE21 ) (resid 379 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE21 ) (resid 383 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE21 ) (resid 383 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE21 ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE22 ) (resid 383 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE22 ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HN ) (resid 29 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE22 ) (resid 379 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE22 ) (resid 383 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HN ) (resid 358 and name HE# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 27 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 27 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 28 and name HG ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 28 and name HD2# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 28 and name HD1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG2 ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 29 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE21 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HB# ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HB# ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HB# ) (resid 31 and name HN ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 30 and name HG2 ) (resid 31 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HN ) (resid 354 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HN ) (resid 354 and name HG1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HD2 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 82 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 38 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HB# ) (resid 40 and name HN ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB2 ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HG ) (resid 40 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 49 and name HE# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 42 and name HG2 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HN ) (resid 44 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD1 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 46 and name HN ) (resid 46 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HN ) (resid 46 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HN ) (resid 47 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 47 and name HG1 ) (resid 48 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HN ) (resid 49 and name HE# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 50 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 50 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 52 and name HB1 ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 52 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 52 and name HD2# ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HN ) (resid 53 and name HD2# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HN ) (resid 62 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HN ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 78 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HG ) (resid 56 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 331 and name HB1 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 331 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 60 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 60 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 62 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HN ) (resid 62 and name HD2# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 63 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HE21 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HE22 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 3.900 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 71 and name HB# ) (resid 71 and name HE21 ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 68 and name HB# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 71 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HN ) (resid 73 and name HG# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HD1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 73 and name HG# ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 74 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 76 and name HN ) (resid 80 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HG2 ) (resid 76 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HG1 ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 75 and name HG1 ) (resid 77 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HN ) (resid 81 and name HB# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD1# ) (resid 77 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 80 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 81 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 83 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HN ) (resid 324 and name HG1 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 89 and name HN ) (resid 89 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 84 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HB# ) (resid 87 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG1# ) (resid 88 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 88 and name HN ) (resid 88 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 91 and name HN ) (resid 91 and name HG# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 5.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 66 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HB# ) (resid 14 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HA ) (resid 14 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 61 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 60 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HN ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HA ) (resid 37 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HA ) (resid 37 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HN ) (resid 52 and name HN ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HB2 ) (resid 10 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 30 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 30 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE22 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HN ) (resid 48 and name HB# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 73 and name HB# ) (resid 73 and name HE21 ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HN ) (resid 49 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 53 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 69 and name HD# ) (resid 70 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD2# ) (resid 77 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 60 and name HN ) (resid 62 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HA ) (resid 18 and name HD# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 24 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 24 and name HA ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 362 and name HA ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 363 and name HD2 ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HN ) (resid 38 and name HD1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 19 and name HN ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 18 and name HD# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 17 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 28 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 35 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 31 and name HA ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 357 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 324 and name HA ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 318 and name HE# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 324 and name HA ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 82 and name HA ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 53 and name HA ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 53 and name HA ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 327 and name HN ) 0.000 0.000 5.190 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 14 and name HE ) (resid 38 and name HH2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 62 and name HD1# ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 85 and name HG1# ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 62 and name HD2# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 324 and name HG1 ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 61 and name HB# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 62 and name HD2# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 324 and name HG1 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 327 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 85 and name HG1# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 81 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 81 and name HB# ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 62 and name HD1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 62 and name HD2# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD2 ) (resid 38 and name HH2 ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD2 ) (resid 38 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 56 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 10 and name HG1 ) (resid 38 and name HZ2 ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HH2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 56 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 52 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 35 and name HA ) (resid 38 and name HZ3 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD2# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD1# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 10 and name HB2 ) (resid 38 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 22 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD1# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 27 and name HB# ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 363 and name HG1 ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 22 and name HG2# ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 366 and name HD1# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD2# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HB2 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 30 and name HB2 ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 19 and name HG# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 361 and name HB# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 31 and name HG ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 30 and name HB2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 27 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 31 and name HG ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 35 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD2# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD1# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 34 and name HB2 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 31 and name HG ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 31 and name HB2 ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD2# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 17 and name HN ) (resid 17 and name HD2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 38 and name HE3 ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 318 and name HE# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 52 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 358 and name HE# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 66 and name HD1# ) (resid 318 and name HD# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 49 and name HE# ) (resid 346 and name HA ) 0.000 0.000 3.460 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 325 and name HN ) 0.000 0.000 4.010 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 325 and name HB# ) 0.000 0.000 3.510 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 358 and name HE# ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 318 and name HD# ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HG ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HB# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HG1 ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HE# ) 0.000 0.000 4.550 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HE3 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 353 and name HD1# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HZ ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 332 and name HA ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 336 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HG ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 361 and name HB# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HD# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 361 and name HB# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 362 and name HG ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 362 and name HB1 ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 362 and name HB2 ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 362 and name HG ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 362 and name HA ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HB# ) (resid 361 and name HB# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HD2 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 358 and name HZ ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 363 and name HD1 ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE21 ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB2 ) (resid 385 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HB2 ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HG1 ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 353 and name HD2# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 353 and name HD2# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 353 and name HD1# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 316 and name HB1 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 317 and name HA ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG2 ) (resid 382 and name HA ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 382 and name HA ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 385 and name HB ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HA ) (resid 312 and name HD# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 319 and name HA ) (resid 319 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 322 and name HA ) (resid 322 and name HG2# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 322 and name HA ) (resid 322 and name HB ) 0.000 0.000 2.560 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 328 and name HG ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 328 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 331 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 331 and name HB1 ) (resid 331 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 334 and name HA ) (resid 334 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 334 and name HA ) (resid 334 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 334 and name HB2 ) (resid 334 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 336 and name HD2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 343 and name HA ) (resid 343 and name HG1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 346 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 347 and name HA ) (resid 347 and name HG2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 348 and name HA ) (resid 348 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 350 and name HB# ) (resid 350 and name HG ) 0.000 0.000 2.830 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HA ) (resid 351 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HA ) (resid 351 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HA ) (resid 352 and name HG ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HA ) (resid 352 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 352 and name HA ) (resid 352 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 353 and name HB1 ) (resid 353 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 354 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 356 and name HA ) (resid 356 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 359 and name HA ) (resid 359 and name HD1# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB2 ) (resid 359 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB2 ) (resid 359 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 365 and name HB# ) (resid 365 and name HG# ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 370 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 371 and name HA ) (resid 371 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 375 and name HA ) (resid 380 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB1 ) (resid 380 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 380 and name HA ) (resid 380 and name HG1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HA ) (resid 380 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HB1 ) (resid 384 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 384 and name HB1 ) (resid 384 and name HD1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 385 and name HA ) (resid 385 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 388 and name HA ) (resid 388 and name HG ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 390 and name HA ) (resid 390 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 390 and name HA ) (resid 390 and name HD# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 366 and name HB ) (resid 366 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 367 and name HA ) (resid 367 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 343 and name HA ) (resid 343 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 354 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 349 and name HA ) (resid 349 and name HG2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HA ) (resid 311 and name HD2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 311 and name HA ) (resid 311 and name HG ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HA ) (resid 311 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 328 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 328 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 331 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 350 and name HA ) (resid 350 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HA ) (resid 353 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HA ) (resid 353 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 353 and name HA ) (resid 353 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB2 ) (resid 355 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 355 and name HA ) (resid 355 and name HD2# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 355 and name HA ) (resid 355 and name HD1# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HA ) (resid 359 and name HD2# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 384 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 384 and name HA ) (resid 384 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HB2 ) (resid 384 and name HD2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HA ) (resid 362 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HA ) (resid 362 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 388 and name HA ) (resid 388 and name HD1# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 388 and name HA ) (resid 388 and name HD2# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 310 and name HD1 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 310 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HA ) (resid 312 and name HG# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 314 and name HA ) (resid 314 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 341 and name HD1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 389 and name HA ) (resid 389 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 389 and name HA ) (resid 389 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 340 and name HA ) (resid 340 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 340 and name HB2 ) (resid 340 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 374 and name HA ) (resid 374 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 374 and name HA ) (resid 374 and name HD2 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HA ) (resid 332 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HA ) (resid 332 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HA ) (resid 330 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HA ) (resid 330 and name HG1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HA ) (resid 337 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HA ) (resid 337 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HA ) (resid 333 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HA ) (resid 333 and name HG1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HA ) (resid 347 and name HG1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HA ) (resid 365 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 379 and name HA ) (resid 379 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 303 and name HB1 ) (resid 304 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 383 and name HA ) (resid 386 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 386 and name HB1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 383 and name HB# ) (resid 386 and name HB1 ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 383 and name HB# ) (resid 386 and name HB2 ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 383 and name HA ) (resid 386 and name HB2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 305 and name HA1 ) (resid 308 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 305 and name HA1 ) (resid 308 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 304 and name HB1 ) (resid 308 and name HB# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 303 and name HA ) (resid 304 and name HD# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 303 and name HA ) (resid 304 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 304 and name HG# ) (resid 308 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 304 and name HG# ) (resid 309 and name HB# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 303 and name HB2 ) (resid 304 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 304 and name HD# ) (resid 305 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HD1 ) (resid 307 and name HN ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HD2 ) (resid 307 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 305 and name HN ) (resid 306 and name HD2 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HG1 ) (resid 307 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HG2 ) (resid 307 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HA ) (resid 312 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HA ) (resid 312 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 309 and name HA ) (resid 312 and name HB# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 368 and name HA ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD2# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD1# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 327 and name HB# ) (resid 331 and name HG ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HB# ) (resid 327 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 324 and name HA ) (resid 327 and name HB# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 319 and name HG# ) (resid 327 and name HB# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 366 and name HG2# ) (resid 366 and name HG11 ) 0.000 0.000 3.300 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG2# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 366 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HB# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 382 and name HB# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 379 and name HA ) (resid 382 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 24 and name HA ) (resid 382 and name HB# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 312 and name HB# ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 337 and name HB# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 306 and name HA ) (resid 309 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 338 and name HA ) 0.000 0.000 3.780 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 349 and name HE# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 341 and name HD1 ) (resid 349 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 341 and name HA ) (resid 349 and name HE# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 345 and name HA ) (resid 349 and name HE# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 348 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 344 and name HN ) (resid 349 and name HE# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 347 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 346 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 338 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 312 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HN ) (resid 309 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 382 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 382 and name HN ) (resid 382 and name HB# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 379 and name HN ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 327 and name HB# ) (resid 328 and name HN ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HN ) (resid 327 and name HB# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 366 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 366 and name HN ) (resid 366 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 366 and name HG2# ) (resid 370 and name HN ) 0.000 0.000 5.140 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HG2# ) (resid 367 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 381 and name HB# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 381 and name HB# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 381 and name HB# ) 0.000 0.000 3.680 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HB# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB2 ) (resid 381 and name HB# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HG2 ) (resid 381 and name HB# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HD1 ) (resid 381 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 376 and name HN ) (resid 381 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 383 and name HB# ) (resid 384 and name HN ) 0.000 0.000 3.450 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 383 and name HN ) (resid 383 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 329 and name HN ) (resid 329 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 321 and name HB# ) (resid 322 and name HN ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HG# ) (resid 321 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB1 ) (resid 361 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 360 and name HA1 ) (resid 361 and name HB# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 17 and name HA ) (resid 361 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 357 and name HE22 ) (resid 361 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 357 and name HE21 ) (resid 361 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 361 and name HB# ) (resid 362 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 360 and name HN ) (resid 361 and name HB# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 343 and name HN ) (resid 343 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 343 and name HG2# ) (resid 344 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 343 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HG1# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 382 and name HA ) (resid 385 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 327 and name HB# ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 322 and name HN ) (resid 322 and name HG2# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HN ) (resid 322 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HA ) (resid 339 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 308 and name HN ) (resid 308 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 364 and name HB2 ) (resid 368 and name HB# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 308 and name HB# ) (resid 312 and name HD# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 313 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 313 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD1 ) (resid 355 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD2 ) (resid 313 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 310 and name HB1 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 313 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 313 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 312 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HB2 ) (resid 311 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HG2 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 328 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HA ) (resid 357 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HA ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HA ) (resid 360 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HB2 ) (resid 312 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 328 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HB2 ) (resid 329 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 388 and name HB1 ) (resid 389 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 388 and name HB2 ) (resid 389 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HA ) (resid 355 and name HB2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB1 ) (resid 356 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB1 ) (resid 339 and name HD2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 339 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 339 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB1 ) (resid 339 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HA ) (resid 339 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HN ) (resid 339 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HN ) (resid 311 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HN ) (resid 311 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 311 and name HD1# ) (resid 312 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HN ) (resid 311 and name HD2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 311 and name HD2# ) (resid 312 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HA ) (resid 314 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HN ) (resid 312 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 312 and name HB# ) (resid 312 and name HD# ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 313 and name HB1 ) (resid 338 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 314 and name HD# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 314 and name HN ) (resid 314 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 314 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 314 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 314 and name HB# ) (resid 315 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE22 ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE21 ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 314 and name HA ) (resid 316 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HA ) (resid 315 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HA ) (resid 315 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 316 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 316 and name HB1 ) (resid 317 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HA ) (resid 317 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HA ) (resid 367 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 317 and name HB1 ) (resid 317 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 317 and name HB1 ) (resid 318 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HB# ) 0.000 0.000 4.690 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HN ) (resid 318 and name HB# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HA ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HA ) (resid 318 and name HD# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 318 and name HA ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 318 and name HA ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HG# ) (resid 322 and name HG2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 319 and name HB1 ) (resid 322 and name HG2# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 317 and name HB2 ) (resid 319 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 319 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 319 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 319 and name HN ) (resid 319 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HG# ) (resid 322 and name HB ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HA ) (resid 326 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HA ) (resid 326 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 320 and name HA ) (resid 321 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HB ) (resid 323 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 323 and name HA1 ) (resid 325 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 323 and name HA1 ) (resid 325 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB2 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB2 ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB1 ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB1 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HD1 ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HD2 ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 323 and name HN ) (resid 324 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 324 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 324 and name HG2 ) (resid 325 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB2 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 324 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB2 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 324 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 324 and name HG1 ) (resid 325 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 324 and name HD1 ) (resid 325 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 320 and name HA ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 320 and name HA ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 320 and name HA ) (resid 323 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 320 and name HA ) (resid 322 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 320 and name HA ) (resid 320 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 320 and name HB# ) (resid 320 and name HG# ) 0.000 0.000 2.810 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 320 and name HG# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 320 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 320 and name HN ) (resid 320 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 320 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 325 and name HA ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 328 and name HB2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 325 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 325 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HB# ) (resid 326 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HB# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 328 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 329 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 325 and name HG1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HG1 ) (resid 326 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HG2 ) (resid 326 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HA ) (resid 329 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 326 and name HA ) (resid 326 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HA ) (resid 326 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG1 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HB1 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG1 ) (resid 330 and name HE21 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 326 and name HG1 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG2 ) (resid 330 and name HE21 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG2 ) (resid 330 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HA ) (resid 330 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HB2 ) (resid 327 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HB1 ) (resid 327 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HA ) (resid 331 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HG ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 78 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 328 and name HG ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 331 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 328 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HG ) (resid 329 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD1# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 328 and name HD1# ) (resid 329 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD2# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 81 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 329 and name HA ) (resid 332 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HB# ) (resid 330 and name HG2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HA ) (resid 330 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HA ) (resid 330 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HB2 ) (resid 331 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HN ) (resid 330 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HA ) (resid 330 and name HG1 ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HG1 ) (resid 331 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 331 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HB1 ) (resid 331 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD2# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 331 and name HB1 ) 0.000 0.000 5.200 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 331 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 331 and name HB1 ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 331 and name HB2 ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 331 and name HA ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 331 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 331 and name HG ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 331 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HN ) (resid 331 and name HG ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD1# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 331 and name HN ) (resid 331 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HG# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 329 and name HA ) (resid 332 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 329 and name HA ) (resid 332 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HA ) (resid 332 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HB# ) (resid 332 and name HD2 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HB# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 332 and name HB# ) (resid 332 and name HD1 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HA ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HD1 ) (resid 333 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HD2 ) (resid 333 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HN ) (resid 332 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 332 and name HB# ) (resid 332 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HA ) (resid 333 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HA ) (resid 333 and name HG2 ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 332 and name HG# ) (resid 333 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD2# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 333 and name HN ) (resid 333 and name HG1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HN ) (resid 333 and name HG2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HE21 ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG1 ) (resid 334 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD2# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 313 and name HA ) (resid 334 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 313 and name HA ) (resid 334 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 334 and name HB1 ) (resid 334 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 334 and name HB2 ) (resid 334 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 334 and name HB1 ) (resid 334 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 334 and name HN ) (resid 334 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 334 and name HD1# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HA ) (resid 337 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 334 and name HB2 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 334 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HB2 ) (resid 335 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 334 and name HB1 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 334 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HB1 ) (resid 335 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HN ) (resid 334 and name HG ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HG ) (resid 335 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HD2# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HB1 ) (resid 335 and name HA ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HA ) (resid 335 and name HB1 ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 335 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 335 and name HB1 ) (resid 336 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 335 and name HN ) (resid 335 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HA ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 335 and name HB2 ) (resid 336 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 335 and name HA ) (resid 338 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 335 and name HB2 ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 335 and name HB1 ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 336 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HB# ) (resid 336 and name HD2 ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HB# ) (resid 336 and name HG1 ) 0.000 0.000 2.950 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HB# ) (resid 336 and name HD1 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HA ) (resid 336 and name HD1 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HA ) (resid 336 and name HD2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HA ) (resid 336 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HN ) (resid 336 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HN ) (resid 336 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HG2 ) (resid 340 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HD1 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HD2 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HN ) (resid 336 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HG1 ) (resid 340 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HG2 ) (resid 338 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HN ) (resid 337 and name HG2 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HG1 ) (resid 338 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HN ) (resid 337 and name HG1 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 338 and name HB1 ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 338 and name HB2 ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 335 and name HA ) (resid 338 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HB1 ) (resid 339 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HN ) (resid 338 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HB2 ) (resid 339 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 340 and name HA ) (resid 340 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 340 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 340 and name HB1 ) (resid 340 and name HD# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 341 and name HA ) (resid 344 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HG ) (resid 341 and name HD1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HG2 ) (resid 341 and name HD1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB2 ) (resid 341 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HG2 ) (resid 341 and name HD2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HG ) (resid 341 and name HD2 ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 341 and name HD2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB1 ) (resid 341 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 339 and name HN ) (resid 341 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 340 and name HN ) (resid 341 and name HD2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HN ) (resid 341 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 341 and name HA ) (resid 344 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 341 and name HG# ) (resid 342 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HG# ) (resid 366 and name HD1# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 366 and name HD1# ) (resid 385 and name HA ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 366 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 342 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 342 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 342 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HA ) (resid 342 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HA ) (resid 342 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HG1 ) (resid 343 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 343 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 343 and name HN ) (resid 343 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HB1 ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD1 ) (resid 352 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD1 ) (resid 352 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD2 ) (resid 352 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HN ) (resid 344 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HB1 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HN ) (resid 344 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HN ) (resid 344 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD2 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HE1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HE2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HB# ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 41 and name HB# ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HA ) (resid 346 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HA ) (resid 346 and name HE2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 41 and name HB# ) (resid 346 and name HD# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB1 ) (resid 347 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB2 ) (resid 347 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HN ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HD# ) (resid 347 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 349 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HG2 ) (resid 348 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HN ) (resid 347 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HN ) (resid 347 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HG1 ) (resid 348 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HA ) (resid 350 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HB1 ) (resid 348 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HB2 ) (resid 348 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 350 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 350 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HG1 ) (resid 349 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 349 and name HG2 ) (resid 349 and name HE# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HG2 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HA ) (resid 352 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 349 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 349 and name HG2 ) (resid 350 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 348 and name HN ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HG1 ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HB1 ) (resid 350 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HB2 ) (resid 350 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 349 and name HB1 ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 349 and name HB2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HB# ) (resid 353 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB2 ) (resid 350 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 350 and name HB# ) (resid 351 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HN ) (resid 350 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 350 and name HB# ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HA ) (resid 352 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HA ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HN ) (resid 350 and name HG ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 352 and name HB2 ) (resid 352 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 352 and name HB2 ) (resid 352 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD2 ) (resid 352 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 349 and name HA ) (resid 352 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 352 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HG ) (resid 353 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 352 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 352 and name HD1# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HB1 ) (resid 353 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HA ) (resid 356 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD2# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 353 and name HN ) (resid 353 and name HD2# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 353 and name HD2# ) (resid 354 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 353 and name HN ) (resid 353 and name HD1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 353 and name HD1# ) (resid 354 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 353 and name HG ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HG ) (resid 354 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 353 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HB2 ) (resid 354 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 353 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HB1 ) (resid 354 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 353 and name HB1 ) (resid 353 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 350 and name HA ) (resid 353 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HA ) (resid 353 and name HB1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 354 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 32 and name HG# ) (resid 354 and name HG2# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HB# ) (resid 354 and name HG2# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HD2 ) (resid 354 and name HG2# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 351 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 354 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 354 and name HA ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HA ) (resid 357 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HA ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HN ) (resid 354 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG2# ) (resid 355 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG2# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG1# ) (resid 355 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HN ) (resid 354 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB2 ) (resid 355 and name HD2# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 355 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HA ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 355 and name HD1# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 355 and name HD2# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 353 and name HA ) (resid 356 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 356 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 356 and name HB# ) (resid 357 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HA ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HA ) (resid 361 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HB2 ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HB2 ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 358 and name HA ) (resid 361 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HB2 ) (resid 359 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HB1 ) (resid 359 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB1 ) (resid 359 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB1 ) (resid 359 and name HD1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD2# ) (resid 367 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD1# ) (resid 367 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD1# ) (resid 375 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD2# ) (resid 375 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HA ) (resid 359 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB1 ) (resid 360 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 359 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD2# ) (resid 360 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD2# ) (resid 381 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 359 and name HD2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 359 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE22 ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE22 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 361 and name HB# ) (resid 362 and name HG ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HG1# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HA ) (resid 362 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB2 ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB2 ) (resid 363 and name HD2 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HB# ) (resid 362 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HA ) (resid 363 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HA ) (resid 367 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 362 and name HD2# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 361 and name HN ) (resid 362 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 361 and name HN ) (resid 362 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 362 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 362 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HA ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HB ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HB# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HG11 ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HB ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HG12 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HG1 ) (resid 366 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HG1 ) (resid 366 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 363 and name HD1 ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 363 and name HD2 ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD2 ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 363 and name HG2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 368 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 367 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HD2 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HD1 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HA ) (resid 364 and name HD2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HA ) (resid 364 and name HD1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 368 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 365 and name HN ) (resid 365 and name HG# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 365 and name HB# ) (resid 366 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 369 and name HB2 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HG# ) (resid 366 and name HB ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HB ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 369 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HA ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 366 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 366 and name HN ) (resid 366 and name HD1# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 366 and name HD1# ) (resid 367 and name HN ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HN ) (resid 366 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HG12 ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HN ) (resid 366 and name HG11 ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HG11 ) (resid 367 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HB ) (resid 367 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 368 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HG2# ) (resid 367 and name HA ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HB2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HA ) (resid 369 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HN ) (resid 367 and name HB1 ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HB2 ) (resid 368 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HA ) (resid 369 and name HG1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HA ) (resid 369 and name HG2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 369 and name HG2 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 369 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HA ) (resid 369 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 369 and name HN ) (resid 369 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 369 and name HN ) (resid 369 and name HG1 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HB1 ) (resid 370 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HB2 ) (resid 370 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HA ) (resid 370 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HN ) (resid 370 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HN ) (resid 370 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 370 and name HG# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 371 and name HN ) 0.000 0.000 3.900 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HN ) (resid 370 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 373 and name HN ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 384 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 373 and name HG# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 370 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 370 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 367 and name HG1 ) (resid 370 and name HG# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 367 and name HA ) (resid 370 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 367 and name HA ) (resid 370 and name HB ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 371 and name HB# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 371 and name HN ) (resid 371 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 371 and name HN ) (resid 371 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 372 and name HA# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 373 and name HB# ) (resid 375 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HG# ) (resid 384 and name HD1# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 373 and name HN ) (resid 373 and name HB# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 371 and name HA ) (resid 374 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 374 and name HA ) (resid 374 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 374 and name HN ) (resid 374 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 375 and name HD2 ) (resid 384 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HD2 ) (resid 381 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HG1 ) (resid 384 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB2 ) (resid 384 and name HD2# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB1 ) (resid 384 and name HD2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB1 ) (resid 377 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB1 ) (resid 381 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HN ) (resid 375 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HN ) (resid 375 and name HD2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 374 and name HN ) (resid 375 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HA ) (resid 376 and name HA1 ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB1 ) (resid 378 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB2 ) (resid 378 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB1 ) (resid 378 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB1 ) (resid 378 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 378 and name HA ) (resid 381 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HB1 ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB1 ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB2 ) (resid 378 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HA ) (resid 378 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HA ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG1# ) (resid 378 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HG1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG2# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG1# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HB1 ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HB2 ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 378 and name HA ) (resid 380 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 378 and name HA ) (resid 381 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 378 and name HA ) (resid 382 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 378 and name HG1 ) (resid 379 and name HN ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 378 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 378 and name HD2 ) (resid 379 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 378 and name HD1 ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HG1 ) (resid 380 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HN ) (resid 379 and name HG1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HG2 ) (resid 380 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HN ) (resid 379 and name HG2 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HB1 ) (resid 380 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HB2 ) (resid 380 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HN ) (resid 379 and name HB2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HG1 ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 379 and name HG2 ) (resid 382 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HG ) (resid 379 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HN ) (resid 380 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 376 and name HN ) (resid 380 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 375 and name HA ) (resid 380 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 376 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HA ) (resid 380 and name HG2 ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HB# ) (resid 384 and name HD2# ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 380 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 382 and name HA ) (resid 385 and name HG1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HA ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 382 and name HA ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HB1 ) (resid 385 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HB2 ) (resid 385 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HE22 ) (resid 384 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 373 and name HE22 ) (resid 384 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 373 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 384 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 384 and name HB2 ) (resid 384 and name HD1# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 373 and name HB# ) (resid 384 and name HD2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 373 and name HG# ) (resid 384 and name HD2# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 373 and name HB# ) (resid 384 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 381 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HD1 ) (resid 384 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 375 and name HD1 ) (resid 384 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 381 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HG ) (resid 385 and name HG1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 385 and name HA ) (resid 385 and name HG1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 385 and name HB ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HN ) (resid 385 and name HB ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG2# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 385 and name HG2# ) (resid 388 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HN ) (resid 385 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 388 and name HN ) (resid 388 and name HB2 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 388 and name HN ) (resid 388 and name HD2# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 388 and name HN ) (resid 388 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 385 and name HA ) (resid 388 and name HG ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD1# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD2# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 389 and name HB# ) (resid 389 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HD# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 386 and name HA ) (resid 389 and name HD# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 20 and name HG# ) (resid 389 and name HD# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 386 and name HA ) (resid 389 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 386 and name HA ) (resid 389 and name HG1 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 389 and name HA ) (resid 389 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 386 and name HA ) (resid 389 and name HG2 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 389 and name HD# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 386 and name HN ) (resid 389 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 389 and name HN ) (resid 389 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 389 and name HN ) (resid 389 and name HG2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 390 and name HB1 ) (resid 390 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 391 and name HA ) (resid 392 and name HD1 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 391 and name HA ) (resid 392 and name HD2 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HG2 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HG2 ) (resid 370 and name HG# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 367 and name HG2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 368 and name HA ) (resid 371 and name HG# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HG1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HG2 ) (resid 368 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HN ) (resid 367 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG1# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG1# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 335 and name HA ) (resid 338 and name HE3 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HG1 ) (resid 368 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HB2 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HA ) (resid 310 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HN ) (resid 307 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HN ) (resid 368 and name HB# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 310 and name HB2 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HZ2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HN ) (resid 310 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 328 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD2# ) (resid 356 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HB2 ) (resid 314 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 314 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HG# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 380 and name HG1 ) (resid 381 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HA ) (resid 336 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HB2 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG1 ) (resid 327 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG2 ) (resid 327 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG1 ) (resid 330 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HA ) (resid 330 and name HB1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 331 and name HB2 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HA ) (resid 333 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HB1 ) (resid 331 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HA ) (resid 334 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 331 and name HB1 ) 0.000 0.000 5.200 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HA ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 335 and name HB2 ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HA ) (resid 334 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HA ) (resid 334 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 381 and name HA ) (resid 384 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HA ) (resid 334 and name HB1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 381 and name HA ) (resid 384 and name HB1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HA ) (resid 334 and name HB2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD1# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HG ) (resid 349 and name HE# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HG11 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HA ) (resid 354 and name HB ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HB# ) (resid 337 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HN ) (resid 336 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 333 and name HA ) (resid 336 and name HB# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 355 and name HA ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HA ) (resid 358 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HB# ) (resid 338 and name HN ) 0.000 0.000 4.160 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HA ) (resid 350 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 348 and name HA ) (resid 351 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HA ) (resid 349 and name HE# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 352 and name HA ) (resid 355 and name HB1 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HA ) (resid 352 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HA ) (resid 352 and name HB2 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HD2# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HD1# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 354 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HA ) (resid 357 and name HB1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HA ) (resid 357 and name HB2 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD1# ) (resid 356 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HA ) (resid 359 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HN ) (resid 356 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HG2 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 358 and name HA ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HA ) (resid 359 and name HB1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HG ) (resid 360 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 359 and name HG ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 363 and name HG2 ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HG2# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HD1# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 364 and name HG2 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HG1 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 369 and name HB1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG12 ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG11 ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG11 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 367 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 367 and name HB1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HN ) (resid 369 and name HG2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HG2 ) (resid 370 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HG1 ) (resid 370 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 373 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 368 and name HA ) (resid 371 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 373 and name HA ) (resid 373 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 348 and name HB# ) (resid 349 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 348 and name HN ) (resid 348 and name HB# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 345 and name HN ) (resid 348 and name HB# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 366 and name HG2# ) (resid 385 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HG2 ) (resid 369 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 374 and name HG# ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HD1 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HA ) (resid 374 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HA ) (resid 374 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD1 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD2 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG2# ) (resid 378 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HG2 ) (resid 384 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 382 and name HA ) (resid 385 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 383 and name HA ) (resid 386 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HG ) (resid 385 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HD1# ) (resid 385 and name HN ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HD2# ) (resid 385 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 385 and name HB ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HG ) (resid 385 and name HG2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 390 and name HB2 ) (resid 390 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 380 and name HA ) (resid 383 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 357 and name HB2 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HB1 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HA ) (resid 368 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 309 and name HN ) (resid 310 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HN ) (resid 311 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HN ) (resid 312 and name HN ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HA ) (resid 310 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HA ) (resid 311 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HN ) (resid 313 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 313 and name HN ) (resid 314 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 314 and name HN ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 314 and name HN ) (resid 315 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 315 and name HN ) (resid 316 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HN ) (resid 317 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 317 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 319 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 321 and name HN ) (resid 322 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 320 and name HN ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 327 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 325 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 325 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 328 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 327 and name HN ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 329 and name HN ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HN ) (resid 328 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HN ) (resid 330 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HA ) (resid 330 and name HE21 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 328 and name HN ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 328 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HN ) (resid 330 and name HE21 ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HN ) (resid 338 and name HN ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 335 and name HN ) (resid 336 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HN ) (resid 336 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 335 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HN ) (resid 331 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HN ) (resid 333 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HA ) (resid 333 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HA ) (resid 337 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HN ) (resid 337 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HN ) (resid 366 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HN ) (resid 339 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HN ) (resid 338 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HN ) (resid 338 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 368 and name HN ) (resid 369 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HN ) (resid 366 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 368 and name HB# ) (resid 369 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HG# ) (resid 366 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 335 and name HA ) (resid 338 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HG1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HE22 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HE21 ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HN ) (resid 337 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 337 and name HB# ) (resid 337 and name HE21 ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HB# ) (resid 337 and name HE22 ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HN ) (resid 340 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 339 and name HN ) (resid 340 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HN ) (resid 340 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 343 and name HN ) (resid 344 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 341 and name HD2 ) (resid 344 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 340 and name HN ) (resid 342 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 344 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 343 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 341 and name HD2 ) (resid 342 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 341 and name HD1 ) (resid 342 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 340 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HA ) (resid 339 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HN ) (resid 349 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HN ) (resid 345 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HN ) (resid 348 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HN ) (resid 346 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HN ) (resid 347 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HN ) (resid 348 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HN ) (resid 349 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HN ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HB2 ) (resid 347 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HB1 ) (resid 347 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 348 and name HN ) (resid 349 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HN ) (resid 350 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HN ) (resid 351 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HN ) (resid 351 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HN ) (resid 353 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HN ) (resid 352 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 354 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 353 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HN ) (resid 354 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HN ) (resid 355 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HN ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 354 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HA ) (resid 354 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 348 and name HA ) (resid 352 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HA ) (resid 352 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HN ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HA ) (resid 329 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HA ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HA ) (resid 330 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HN ) (resid 313 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 323 and name HN ) (resid 326 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 356 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HN ) (resid 357 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 356 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HN ) (resid 356 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HN ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HA ) (resid 356 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HN ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HN ) (resid 358 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HA ) (resid 357 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HN ) (resid 359 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 360 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 360 and name HN ) (resid 361 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HN ) (resid 358 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 358 and name HN ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HN ) (resid 358 and name HB1 ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 361 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 359 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HE22 ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HE21 ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 361 and name HN ) (resid 362 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 366 and name HN ) (resid 367 and name HN ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE21 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HA ) (resid 362 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HN ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HN ) (resid 368 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HA ) (resid 355 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 378 and name HD1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HA ) (resid 367 and name HE21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HA ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 364 and name HA ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HN ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HA ) (resid 368 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 373 and name HE22 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 373 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HN ) (resid 374 and name HN ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 372 and name HN ) (resid 373 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HN ) (resid 372 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 368 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HA ) (resid 374 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 374 and name HN ) (resid 375 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HA ) (resid 373 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HA ) (resid 373 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 368 and name HA ) (resid 371 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HA ) (resid 371 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HA ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 368 and name HA ) (resid 372 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HA ) (resid 373 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HN ) (resid 385 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 382 and name HN ) (resid 383 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HN ) (resid 381 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HN ) (resid 380 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 376 and name HN ) (resid 377 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 376 and name HN ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HN ) (resid 380 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HN ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HA ) (resid 379 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HA ) (resid 377 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 376 and name HN ) (resid 377 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HN ) (resid 381 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 381 and name HN ) (resid 382 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HN ) (resid 381 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HA ) (resid 380 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 383 and name HN ) (resid 384 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HA ) (resid 383 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HA ) (resid 383 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 385 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 381 and name HA ) (resid 385 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 381 and name HA ) (resid 384 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 390 and name HN ) (resid 391 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 389 and name HN ) (resid 390 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 387 and name HN ) (resid 388 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 388 and name HN ) (resid 389 and name HN ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 386 and name HN ) (resid 388 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 386 and name HN ) (resid 387 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HN ) (resid 386 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 386 and name HA ) (resid 389 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 389 and name HN ) (resid 389 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 385 and name HA ) (resid 388 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HA ) (resid 387 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HA ) (resid 387 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 382 and name HA ) (resid 386 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 386 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HN ) (resid 371 and name HN ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 305 and name HN ) (resid 306 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 303 and name HB2 ) (resid 305 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 303 and name HB1 ) (resid 305 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 305 and name HN ) (resid 308 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 310 and name HN ) (resid 338 and name HD1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HE ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HA ) (resid 310 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HN ) (resid 312 and name HD# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 312 and name HN ) (resid 312 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 311 and name HG ) (resid 312 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HB1 ) (resid 312 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HA ) (resid 313 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HB# ) (resid 313 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 313 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 308 and name HA ) (resid 311 and name HN ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HN ) (resid 311 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HN ) (resid 311 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HG1 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HN ) (resid 338 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HN ) (resid 312 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 308 and name HB# ) (resid 309 and name HN ) 0.000 0.000 3.720 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HB2 ) (resid 308 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HN ) (resid 310 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HN ) (resid 310 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 310 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HN ) (resid 370 and name HG# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 307 and name HN ) (resid 307 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HN ) (resid 307 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HN ) (resid 307 and name HB1 ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HA ) (resid 370 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HA ) (resid 309 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HB1 ) (resid 314 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HA ) (resid 314 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 314 and name HN ) (resid 314 and name HG# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 339 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 312 and name HA ) (resid 315 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HA ) (resid 315 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 315 and name HN ) (resid 315 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 314 and name HG# ) (resid 315 and name HN ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 359 and name HB2 ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HA ) (resid 316 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HN ) (resid 316 and name HB1 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 315 and name HB1 ) (resid 316 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 315 and name HB2 ) (resid 316 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HN ) (resid 316 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HB2 ) (resid 317 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 317 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 317 and name HB2 ) (resid 318 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 318 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 319 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HB# ) (resid 319 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HN ) (resid 319 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 319 and name HN ) (resid 319 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 386 and name HN ) (resid 386 and name HB2 ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HB ) (resid 386 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HG2# ) (resid 386 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HG1# ) (resid 386 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 320 and name HB# ) (resid 321 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 320 and name HG# ) (resid 321 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 321 and name HN ) (resid 321 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 319 and name HG# ) (resid 322 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HB1 ) (resid 322 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HB2 ) (resid 323 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 319 and name HG# ) (resid 323 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 320 and name HG# ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 321 and name HB# ) (resid 323 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 323 and name HN ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 324 and name HD2 ) (resid 325 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 325 and name HG2 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 325 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 325 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HA ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE22 ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 326 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 326 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 326 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 329 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HN ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 83 and name HA ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 327 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 327 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 324 and name HA ) (resid 327 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 324 and name HA ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 328 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 328 and name HG ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 328 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 327 and name HN ) (resid 327 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 327 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HB1 ) (resid 329 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HD2# ) (resid 329 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HN ) (resid 330 and name HG2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HN ) (resid 330 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HN ) (resid 330 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HB# ) (resid 330 and name HN ) 0.000 0.000 3.470 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HB2 ) (resid 330 and name HE21 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HB1 ) (resid 330 and name HE21 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HB# ) (resid 330 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 330 and name HE21 ) 0.000 0.000 4.290 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HB1 ) (resid 330 and name HE22 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HB# ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 330 and name HE22 ) 0.000 0.000 5.310 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HN ) (resid 331 and name HB2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HB# ) (resid 331 and name HN ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HN ) (resid 331 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 330 and name HG2 ) (resid 331 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HN ) (resid 332 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 331 and name HB1 ) (resid 332 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HD1# ) (resid 332 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 331 and name HD2# ) (resid 332 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HN ) (resid 333 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 332 and name HB# ) (resid 333 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HG# ) (resid 333 and name HN ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HN ) (resid 335 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HN ) (resid 334 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HN ) (resid 334 and name HD2# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 333 and name HB# ) (resid 334 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HA ) (resid 382 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 381 and name HB# ) (resid 382 and name HN ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HB1 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 340 and name HN ) (resid 341 and name HD1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HB# ) (resid 340 and name HN ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB2 ) (resid 340 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HB1 ) (resid 340 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD2# ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD1# ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HG ) (resid 340 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HG2 ) (resid 342 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 349 and name HE# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 342 and name HG2 ) (resid 343 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HB# ) (resid 343 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 343 and name HB ) (resid 344 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 343 and name HG1# ) (resid 344 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 343 and name HN ) (resid 343 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD1 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HN ) (resid 348 and name HG# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 344 and name HB2 ) (resid 345 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HN ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HN ) (resid 346 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 348 and name HN ) (resid 348 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 349 and name HN ) (resid 349 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HN ) (resid 349 and name HE# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 352 and name HB1 ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 352 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HD2# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 352 and name HB2 ) (resid 353 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HN ) (resid 353 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 361 and name HN ) (resid 361 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HB# ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HN ) (resid 378 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HN ) (resid 354 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 378 and name HG1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HB ) (resid 355 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 355 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HN ) (resid 367 and name HB2 ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HN ) (resid 356 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 355 and name HG ) (resid 356 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB2 ) (resid 356 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 357 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HN ) (resid 357 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HB1 ) (resid 358 and name HN ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 360 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HB1 ) (resid 359 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB2 ) (resid 360 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD1# ) (resid 360 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 367 and name HB2 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 362 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 363 and name HA ) (resid 365 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 365 and name HN ) (resid 365 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HE21 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HE22 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 367 and name HB1 ) (resid 367 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 368 and name HN ) (resid 368 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 367 and name HB1 ) (resid 368 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HB# ) (resid 371 and name HE21 ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 368 and name HB# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HB# ) (resid 372 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HG# ) (resid 372 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 371 and name HB# ) (resid 371 and name HE22 ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HN ) (resid 373 and name HG# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HD1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 373 and name HG# ) (resid 374 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HB# ) (resid 374 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 374 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 376 and name HN ) (resid 380 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HG2 ) (resid 376 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HG1 ) (resid 376 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HN ) (resid 380 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HN ) (resid 380 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HG1 ) (resid 377 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HN ) (resid 381 and name HB# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD1# ) (resid 377 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 379 and name HN ) (resid 379 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HN ) (resid 384 and name HD2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 380 and name HG2 ) (resid 381 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 380 and name HB# ) (resid 381 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 375 and name HB2 ) (resid 381 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 381 and name HN ) (resid 381 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD1# ) (resid 381 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD1# ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 383 and name HN ) (resid 386 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 383 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 382 and name HB# ) (resid 383 and name HN ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 389 and name HN ) (resid 389 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HN ) (resid 384 and name HB1 ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HN ) (resid 384 and name HD2# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 385 and name HN ) (resid 385 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 383 and name HB# ) (resid 387 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 388 and name HN ) (resid 388 and name HG ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 388 and name HN ) (resid 388 and name HB1 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HG1# ) (resid 388 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 391 and name HN ) (resid 391 and name HG# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 390 and name HG# ) (resid 391 and name HN ) 0.000 0.000 5.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 390 and name HN ) (resid 390 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 366 and name HD1# ) (resid 390 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 314 and name HB# ) (resid 314 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 314 and name HA ) (resid 314 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HN ) (resid 360 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 329 and name HN ) (resid 331 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 326 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HN ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 317 and name HN ) (resid 318 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HN ) (resid 319 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HA ) (resid 337 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HA ) (resid 337 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 386 and name HB2 ) (resid 387 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 386 and name HN ) (resid 386 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HB1 ) (resid 308 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HN ) (resid 352 and name HN ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HB2 ) (resid 310 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HA ) (resid 330 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 330 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HA ) (resid 330 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 336 and name HN ) (resid 336 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 373 and name HB# ) (resid 373 and name HE21 ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 384 and name HN ) (resid 384 and name HG ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 386 and name HB1 ) (resid 387 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HN ) (resid 349 and name HB1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HN ) (resid 349 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 350 and name HA ) (resid 353 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 359 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HN ) (resid 370 and name HN ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 369 and name HD# ) (resid 370 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 370 and name HB ) (resid 371 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD2# ) (resid 377 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HB1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB2 ) (resid 380 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB1 ) (resid 380 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 360 and name HN ) (resid 362 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 324 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 324 and name HA ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 62 and name HA ) (resid 318 and name HE# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 338 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 319 and name HN ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 318 and name HD# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HN ) (resid 318 and name HD# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 327 and name HA ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 317 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 328 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HA ) (resid 316 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 316 and name HE# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 57 and name HN ) (resid 313 and name HZ ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HZ ) (resid 335 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 331 and name HA ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 313 and name HE# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HN ) (resid 313 and name HE# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 313 and name HA ) (resid 313 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 358 and name HA ) (resid 358 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 24 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HA ) (resid 358 and name HZ ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 382 and name HA ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HH2 ) (resid 353 and name HA ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 353 and name HA ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 358 and name HE# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 382 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 314 and name HE ) (resid 338 and name HH2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 358 and name HD# ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD1# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD2# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 358 and name HE# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 361 and name HB# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG1# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD1# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD2# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB2 ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 358 and name HZ ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 358 and name HZ ) 0.000 0.000 4.800 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 381 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 381 and name HB# ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD2# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD2 ) (resid 338 and name HH2 ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD2 ) (resid 338 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HZ2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 356 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HB2 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HZ2 ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 310 and name HG1 ) (resid 338 and name HZ2 ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HH2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HH2 ) (resid 356 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 338 and name HH2 ) (resid 352 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HH2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HE3 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 335 and name HA ) (resid 338 and name HZ3 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HZ3 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HZ3 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HB1 ) (resid 338 and name HD1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 338 and name HD1 ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD2# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD1# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 310 and name HB2 ) (resid 338 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HE# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 322 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 318 and name HE# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 318 and name HE# ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 322 and name HG2# ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD1# ) (resid 318 and name HD# ) 0.000 0.000 4.990 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 317 and name HB1 ) (resid 317 and name HE1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HB2 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 330 and name HB2 ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 319 and name HG# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 316 and name HE# ) 0.000 0.000 3.750 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 331 and name HG ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD1# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 330 and name HB2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 316 and name HD# ) 0.000 0.000 3.390 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 331 and name HG ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HZ ) (resid 335 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD2# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD1# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HZ ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HG ) (resid 313 and name HZ ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 331 and name HB1 ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 331 and name HG ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 335 and name HB1 ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 335 and name HB2 ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD2# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 317 and name HN ) (resid 317 and name HD2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 338 and name HE3 ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 358 and name HD# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 317 and name HB2 ) (resid 317 and name HD2 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HB1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 338 and name HH2 ) (resid 352 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 318 and name HE# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HB2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 370 and name HG# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG1# ) (resid 318 and name HD# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 349 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HB# ) (resid 382 and name HB# ) 0.000 0.000 3.510 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HA ) (resid 361 and name HB# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HG ) (resid 339 and name HD2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD1# ) (resid 339 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 354 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 354 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HA ) (resid 350 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 36 and name HN ) (resid 350 and name HB# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HB2 ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD2# ) (resid 339 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD1# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD1# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD1# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HE# ) 0.000 0.000 4.190 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HG ) (resid 318 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HE# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB1 ) (resid 318 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HB2 ) (resid 318 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HG ) (resid 318 and name HD# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 62 and name HA ) (resid 318 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 318 and name HB# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 32 and name HD2 ) (resid 354 and name HG1# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 318 and name HD# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HB# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 78 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 331 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 18 and name HN ) (resid 361 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 324 and name HG2 ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 324 and name HG1 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HG2 ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HG1 ) 0.000 0.000 3.630 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 85 and name HB ) (resid 324 and name HG1 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 386 and name HB2 ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 3 and name HB# ) (resid 4 and name HD# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 3 and name HB# ) (resid 6 and name HD1 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 5 and name HA# ) (resid 6 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 5 and name HA# ) (resid 8 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 6 and name HB# ) (resid 9 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HB# ) (resid 10 and name HB2 ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HB# ) (resid 38 and name HD1 ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HB# ) (resid 52 and name HD# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 6 and name HG# ) (resid 38 and name HD1 ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 7 and name HN ) (resid 7 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 8 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 8 and name HA ) (resid 11 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 8 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 9 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 9 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 3.990 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 10 and name HD1 ) (resid 52 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 11 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 2.740 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 11 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 12 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 28 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HE# ) (resid 357 and name HB# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 13 and name HZ ) (resid 357 and name HB# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 14 and name HG# ) (resid 357 and name HE2# ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 16 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB2 ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HB1 ) (resid 34 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 16 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 17 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 18 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 18 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB# ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG# ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 22 and name HA ) (resid 26 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 22 and name HG2# ) (resid 30 and name HE2# ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 23 and name HA# ) (resid 25 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB# ) (resid 358 and name HD# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB# ) (resid 358 and name HE# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB# ) (resid 382 and name HA ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB# ) (resid 382 and name HB# ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB# ) (resid 383 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB# ) (resid 385 and name HB ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 24 and name HB# ) (resid 385 and name HG# ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG2 ) (resid 385 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 24 and name HG1 ) (resid 385 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 24 and name HD2 ) (resid 25 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 24 and name HD2 ) (resid 385 and name HG# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 24 and name HD1 ) (resid 25 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 24 and name HD1 ) (resid 385 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 25 and name HE2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 28 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 25 and name HN ) (resid 385 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 25 and name HE2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 25 and name HA ) (resid 28 and name HD# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 25 and name HB# ) (resid 25 and name HE2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 25 and name HG# ) (resid 26 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HG# ) (resid 28 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 25 and name HG# ) (resid 382 and name HB# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE2# ) (resid 28 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE2# ) (resid 379 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE2# ) (resid 382 and name HA ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE2# ) (resid 382 and name HB# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 25 and name HE2# ) (resid 383 and name HB# ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 26 and name HN ) (resid 26 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 26 and name HB1 ) (resid 30 and name HE2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG# ) (resid 27 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 26 and name HG# ) (resid 30 and name HE2# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 27 and name HA ) (resid 30 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD# ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 28 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 28 and name HD# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HG ) (resid 31 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HG ) (resid 354 and name HG# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 31 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 31 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 31 and name HG ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.780 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 32 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 354 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.080 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 355 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 355 and name HA ) 0.000 0.000 5.370 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 358 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 358 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 358 and name HB2 ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 358 and name HD# ) 0.000 0.000 3.700 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 358 and name HE# ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 358 and name HZ ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 359 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 378 and name HB1 ) 0.000 0.000 3.650 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 378 and name HG2 ) 0.000 0.000 4.260 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 379 and name HG2 ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 379 and name HG1 ) 0.000 0.000 3.970 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 4.300 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 382 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 382 and name HA ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 382 and name HB# ) 0.000 0.000 3.150 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 28 and name HD# ) (resid 383 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 29 and name HB# ) (resid 30 and name HG# ) 0.000 0.000 4.710 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 30 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 30 and name HA ) (resid 30 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 30 and name HG# ) (resid 34 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 31 and name HB2 ) (resid 354 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 4.610 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 354 and name HA ) 0.000 0.000 4.630 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 357 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 357 and name HA ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 357 and name HB# ) 0.000 0.000 4.450 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 357 and name HG2 ) 0.000 0.000 4.160 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 357 and name HG1 ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 358 and name HN ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 358 and name HA ) 0.000 0.000 3.810 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 358 and name HB2 ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.550 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 358 and name HD# ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 358 and name HE# ) 0.000 0.000 3.850 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 31 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 32 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 32 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 5.090 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 32 and name HG# ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 32 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 32 and name HD1 ) (resid 354 and name HG1# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HG# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG1 ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 34 and name HA ) (resid 37 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 34 and name HD# ) (resid 35 and name HN ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HD# ) (resid 37 and name HN ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HD# ) (resid 37 and name HG# ) 0.000 0.000 4.890 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 34 and name HD# ) (resid 37 and name HE21 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 34 and name HD# ) (resid 37 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 35 and name HN ) (resid 354 and name HG# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB2 ) (resid 353 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB1 ) (resid 353 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 36 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 36 and name HA ) (resid 350 and name HD# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 36 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 36 and name HG2 ) (resid 350 and name HD# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 36 and name HD2 ) (resid 350 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 36 and name HD1 ) (resid 350 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 37 and name HN ) (resid 37 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 37 and name HA ) (resid 37 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 37 and name HG# ) (resid 38 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 38 and name HN ) (resid 39 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HD# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HE1 ) (resid 39 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 39 and name HN ) (resid 39 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 39 and name HA ) (resid 39 and name HD# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 39 and name HA ) (resid 52 and name HD# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 39 and name HB1 ) (resid 350 and name HD# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 49 and name HA ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 49 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 49 and name HE# ) 0.000 0.000 3.340 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 52 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 52 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 52 and name HB2 ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 52 and name HB1 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 52 and name HG ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 52 and name HD# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 350 and name HA ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 350 and name HB# ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 350 and name HG ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 350 and name HD# ) 0.000 0.000 2.890 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 353 and name HN ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 353 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 353 and name HG ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 353 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 39 and name HD# ) (resid 354 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 40 and name HN ) (resid 43 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 40 and name HN ) (resid 350 and name HD# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HG# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 41 and name HA ) (resid 350 and name HD# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 41 and name HD2 ) (resid 350 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 41 and name HD1 ) (resid 350 and name HD# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 42 and name HN ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 42 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 43 and name HG# ) (resid 44 and name HG# ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 43 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD# ) (resid 48 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD# ) (resid 49 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 44 and name HD# ) (resid 52 and name HD# ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 45 and name HA ) (resid 46 and name HE# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HB# ) (resid 47 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 45 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 46 and name HA ) (resid 50 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB2 ) (resid 50 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 46 and name HB1 ) (resid 50 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 46 and name HG# ) (resid 47 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HG# ) (resid 349 and name HE# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 46 and name HD# ) (resid 50 and name HD# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 46 and name HE# ) (resid 47 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 46 and name HE# ) (resid 349 and name HE# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 47 and name HN ) (resid 50 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 49 and name HA ) (resid 52 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 49 and name HE# ) (resid 346 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 49 and name HE# ) (resid 346 and name HE# ) 0.000 0.000 4.090 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 50 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 53 and name HD# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HA ) (resid 339 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 50 and name HD# ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HB# ) (resid 339 and name HD# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HG ) (resid 339 and name HD# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 332 and name HB# ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 332 and name HG# ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 336 and name HA ) 0.000 0.000 3.490 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 336 and name HB# ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 336 and name HG2 ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 336 and name HD2 ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 336 and name HD1 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 339 and name HB1 ) 0.000 0.000 4.630 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 339 and name HD# ) 0.000 0.000 2.890 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 340 and name HN ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 341 and name HA ) 0.000 0.000 4.570 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 341 and name HD2 ) 0.000 0.000 4.170 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 341 and name HD1 ) 0.000 0.000 3.450 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 50 and name HD# ) (resid 342 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 51 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 51 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 51 and name HB# ) (resid 54 and name HG# ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 51 and name HG# ) (resid 52 and name HD# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 52 and name HN ) (resid 52 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 52 and name HA ) (resid 52 and name HD# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HN ) (resid 339 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 53 and name HB1 ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 53 and name HG ) (resid 339 and name HD# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 56 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 57 and name HN ) 0.000 0.000 4.780 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 335 and name HB2 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 335 and name HB1 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 338 and name HE3 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 338 and name HZ3 ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 338 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 338 and name HH2 ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 339 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 53 and name HD# ) (resid 353 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 54 and name HN ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 54 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 57 and name HN ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 78 and name HA ) 0.000 0.000 5.040 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 78 and name HB2 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 78 and name HB1 ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 78 and name HG2 ) 0.000 0.000 4.020 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 78 and name HG1 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 313 and name HD# ) 0.000 0.000 4.550 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 313 and name HE# ) 0.000 0.000 3.770 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 328 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 328 and name HA ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 328 and name HB1 ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 328 and name HG ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 328 and name HD# ) 0.000 0.000 3.080 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 331 and name HB2 ) 0.000 0.000 3.660 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 331 and name HB1 ) 0.000 0.000 4.330 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 331 and name HD# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 332 and name HA ) 0.000 0.000 3.350 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 332 and name HD# ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HD1 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 335 and name HN ) 0.000 0.000 4.080 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 335 and name HB2 ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 335 and name HB1 ) 0.000 0.000 3.920 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 54 and name HG# ) (resid 336 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 55 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 55 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 55 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 56 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 58 and name HB1 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 76 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 76 and name HA1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 76 and name HA1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 77 and name HN ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 77 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 78 and name HA ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 78 and name HB2 ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 78 and name HB1 ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 78 and name HD2 ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 78 and name HD1 ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 80 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 81 and name HN ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 81 and name HB# ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 55 and name HD# ) (resid 82 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 56 and name HN ) (resid 59 and name HD# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 57 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 57 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 57 and name HB# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 57 and name HB# ) (resid 313 and name HZ ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE2# ) (resid 60 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE2# ) (resid 61 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 57 and name HE2# ) (resid 314 and name HG# ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HA ) (resid 331 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HB1 ) (resid 331 and name HD# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 59 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 324 and name HB# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.480 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 59 and name HD# ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD# ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 58 and name HZ ) (resid 328 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 59 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 59 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD# ) (resid 62 and name HD1# ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD# ) (resid 67 and name HG1 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD# ) (resid 71 and name HA ) 0.000 0.000 4.390 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD# ) (resid 71 and name HE21 ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD# ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD# ) (resid 76 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD# ) (resid 78 and name HA ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 59 and name HD# ) (resid 81 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 62 and name HD2# ) (resid 324 and name HB# ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 66 and name HN ) (resid 88 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 69 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 66 and name HA ) (resid 69 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 69 and name HB# ) (resid 69 and name HG# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 69 and name HB# ) (resid 88 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 69 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 3.070 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 74 and name HB# ) (resid 74 and name HD# ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 77 and name HB# ) (resid 80 and name HB# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 79 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 82 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 324 and name HB# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 82 and name HA ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 324 and name HB# ) 0.000 0.000 3.650 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 325 and name HG# ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 3.150 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 83 and name HN ) (resid 324 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 83 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 4.770 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 85 and name HA ) (resid 88 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 85 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 85 and name HB ) (resid 324 and name HB# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB# ) 0.000 0.000 4.280 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 88 and name HN ) (resid 88 and name HD# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 88 and name HB# ) (resid 88 and name HD# ) 0.000 0.000 2.720 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 4.950 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 90 and name HB# ) (resid 90 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 91 and name HN ) (resid 91 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 91 and name HN ) (resid 92 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 303 and name HB# ) (resid 304 and name HD# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 303 and name HB# ) (resid 306 and name HD1 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 305 and name HA# ) (resid 306 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 305 and name HA# ) (resid 308 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 306 and name HB# ) (resid 309 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HB# ) (resid 310 and name HB2 ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HB# ) (resid 338 and name HD1 ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HB# ) (resid 352 and name HD# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 306 and name HG# ) (resid 307 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 306 and name HG# ) (resid 338 and name HD1 ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 307 and name HN ) (resid 307 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 308 and name HN ) (resid 311 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 308 and name HA ) (resid 311 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 308 and name HA ) (resid 311 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 309 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 309 and name HB# ) (resid 334 and name HD# ) 0.000 0.000 3.990 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 310 and name HD1 ) (resid 352 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 311 and name HN ) (resid 311 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 311 and name HA ) (resid 311 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 311 and name HB# ) (resid 311 and name HD# ) 0.000 0.000 2.740 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 311 and name HB# ) (resid 312 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 311 and name HD# ) (resid 314 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 312 and name HB# ) (resid 334 and name HD# ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HA ) (resid 331 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HB2 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HB1 ) (resid 331 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HB1 ) (resid 334 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 316 and name HE# ) (resid 334 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 317 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 318 and name HD# ) (resid 324 and name HB# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB# ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 322 and name HA ) (resid 326 and name HB# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 322 and name HA ) (resid 326 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 323 and name HA# ) (resid 325 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 324 and name HD2 ) (resid 325 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 324 and name HD1 ) (resid 325 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 325 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 325 and name HE2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 325 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 325 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 325 and name HA ) (resid 328 and name HD# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 325 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 325 and name HG# ) (resid 326 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 325 and name HG# ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 325 and name HE2# ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 326 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 326 and name HN ) (resid 326 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 326 and name HB# ) (resid 330 and name HE21 ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HB# ) (resid 330 and name HE22 ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG# ) (resid 327 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG# ) (resid 330 and name HE21 ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 326 and name HG# ) (resid 330 and name HE22 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 328 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 328 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 328 and name HD# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 328 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 328 and name HG ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 328 and name HD# ) (resid 331 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HD# ) (resid 331 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HD# ) (resid 331 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HD# ) (resid 331 and name HG ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 328 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.780 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 328 and name HD# ) (resid 332 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 330 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 330 and name HG2 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 330 and name HG1 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 331 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 331 and name HA ) (resid 331 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 331 and name HA ) (resid 334 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 331 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 331 and name HD# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 332 and name HN ) (resid 332 and name HD# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HG# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG1 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 334 and name HN ) (resid 334 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 334 and name HA ) (resid 334 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 334 and name HA ) (resid 337 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 334 and name HD# ) (resid 335 and name HN ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HD# ) (resid 337 and name HN ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HD# ) (resid 337 and name HG# ) 0.000 0.000 4.890 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 334 and name HD# ) (resid 337 and name HE21 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 334 and name HD# ) (resid 337 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HN ) (resid 337 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 337 and name HA ) (resid 337 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 337 and name HG# ) (resid 338 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 337 and name HG# ) (resid 340 and name HG# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 338 and name HN ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HD# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 338 and name HE1 ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 339 and name HN ) (resid 339 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 339 and name HA ) (resid 339 and name HD# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 339 and name HA ) (resid 352 and name HD# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 349 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 349 and name HA ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 349 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 349 and name HE# ) 0.000 0.000 3.340 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 352 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 352 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 352 and name HB2 ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 352 and name HB1 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 352 and name HG ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 339 and name HD# ) (resid 352 and name HD# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 340 and name HN ) (resid 343 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HG# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 342 and name HN ) (resid 343 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 342 and name HA ) (resid 342 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 342 and name HG# ) (resid 343 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 342 and name HG# ) (resid 343 and name HG# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 343 and name HG# ) (resid 344 and name HG# ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 343 and name HG# ) (resid 345 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HN ) (resid 344 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 344 and name HA ) (resid 344 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 344 and name HG# ) (resid 345 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD# ) (resid 348 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD# ) (resid 349 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD# ) (resid 349 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 344 and name HD# ) (resid 352 and name HD# ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 345 and name HA ) (resid 346 and name HE# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 345 and name HB# ) (resid 346 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HB# ) (resid 347 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 345 and name HB# ) (resid 348 and name HN ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HN ) (resid 346 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 346 and name HA ) (resid 350 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB2 ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 346 and name HB1 ) (resid 350 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 346 and name HG# ) (resid 347 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 346 and name HD# ) (resid 350 and name HD# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 346 and name HE# ) (resid 347 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HN ) (resid 347 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 347 and name HN ) (resid 350 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 347 and name HA ) (resid 347 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 347 and name HB# ) (resid 348 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 347 and name HG# ) (resid 348 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 349 and name HA ) (resid 352 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 350 and name HN ) (resid 350 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 350 and name HN ) (resid 353 and name HD# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 350 and name HA ) (resid 350 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 350 and name HA ) (resid 353 and name HD# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 350 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 350 and name HD# ) (resid 351 and name HN ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 351 and name HN ) (resid 351 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 351 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 351 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 351 and name HB# ) (resid 354 and name HG# ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 351 and name HG# ) (resid 352 and name HD# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 352 and name HN ) (resid 352 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 352 and name HA ) (resid 352 and name HD# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 352 and name HD# ) (resid 353 and name HN ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HA ) (resid 353 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 353 and name HD# ) (resid 354 and name HN ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HD# ) (resid 356 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 353 and name HD# ) (resid 357 and name HN ) 0.000 0.000 4.780 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HN ) (resid 354 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG# ) (resid 355 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG# ) (resid 357 and name HN ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG# ) (resid 358 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG# ) (resid 378 and name HA ) 0.000 0.000 5.040 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG# ) (resid 378 and name HB2 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG# ) (resid 378 and name HB1 ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG# ) (resid 378 and name HG2 ) 0.000 0.000 4.020 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 354 and name HG# ) (resid 378 and name HG1 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HN ) (resid 355 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 355 and name HA ) (resid 355 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 356 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 376 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 376 and name HA1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 376 and name HA1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 377 and name HN ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 377 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 378 and name HB2 ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 378 and name HB1 ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 378 and name HD2 ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 378 and name HD1 ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 380 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 381 and name HN ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 355 and name HD# ) (resid 382 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 356 and name HN ) (resid 359 and name HD# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 357 and name HE2# ) (resid 360 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 357 and name HE2# ) (resid 361 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 359 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 358 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 359 and name HD# ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD# ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG# ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 359 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HN ) (resid 362 and name HD# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HA ) (resid 359 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HA ) (resid 362 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB2 ) (resid 362 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HB1 ) (resid 362 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HG ) (resid 362 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 3.530 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD# ) (resid 367 and name HG1 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD# ) (resid 371 and name HA ) 0.000 0.000 4.390 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD# ) (resid 371 and name HE21 ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD# ) (resid 375 and name HG1 ) 0.000 0.000 4.320 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD# ) (resid 376 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD# ) (resid 378 and name HA ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 359 and name HD# ) (resid 381 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 360 and name HN ) (resid 362 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 361 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.970 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 362 and name HN ) (resid 362 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 362 and name HA ) (resid 362 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 362 and name HG ) (resid 385 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 363 and name HG2 ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 363 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 363 and name HD2 ) 0.000 0.000 4.170 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 363 and name HD1 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 366 and name HB ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 366 and name HG2# ) 0.000 0.000 3.170 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 366 and name HG11 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 366 and name HD1# ) 0.000 0.000 3.950 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 3 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 367 and name HN ) 0.000 0.000 4.770 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 367 and name HA ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 367 and name HB2 ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 367 and name HB1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 367 and name HG2 ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 367 and name HG1 ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 367 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 368 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 370 and name HN ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 370 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 370 and name HB ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 370 and name HG# ) 0.000 0.000 3.490 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 371 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 362 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 3.100 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 366 and name HN ) (resid 388 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 369 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 366 and name HA ) (resid 369 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 366 and name HG2# ) (resid 385 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 369 and name HB# ) (resid 369 and name HG# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 369 and name HB# ) (resid 388 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 369 and name HG# ) (resid 388 and name HD# ) 0.000 0.000 3.070 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 371 and name HA ) (resid 374 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 374 and name HA ) (resid 374 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 374 and name HB# ) (resid 374 and name HD# ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB# ) (resid 379 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB# ) (resid 380 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 377 and name HB# ) (resid 380 and name HB# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 381 and name HA ) (resid 385 and name HG# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 382 and name HA ) (resid 385 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 385 and name HN ) (resid 385 and name HG# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 385 and name HA ) (resid 388 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 385 and name HA ) (resid 388 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 385 and name HG# ) (resid 386 and name HN ) 0.000 0.000 4.000 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HG# ) (resid 386 and name HA ) 0.000 0.000 4.640 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HG# ) (resid 386 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 385 and name HG# ) (resid 389 and name HD# ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 387 and name HN ) (resid 388 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 388 and name HN ) (resid 388 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 388 and name HN ) (resid 388 and name HD# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 388 and name HA ) (resid 388 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 388 and name HB# ) (resid 388 and name HD# ) 0.000 0.000 2.720 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 6 atoms have been selected out of 7363 NOE>assign (resid 388 and name HD# ) (resid 389 and name HN ) 0.000 0.000 4.950 SELRPN: 6 atoms have been selected out of 7363 SELRPN: 1 atoms have been selected out of 7363 NOE>assign (resid 390 and name HB# ) (resid 390 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 391 and name HN ) (resid 391 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE>assign (resid 391 and name HN ) (resid 392 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/francis/znf42/9valid/160b-dup/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 19 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 97 PRO PSI 132.2 154.9 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 98 PRO PSI -46.0 -28.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 99 GLU PHI -76.0 -56.0 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -26 29 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: #second molecule DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #397 and name ca ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #397 and name c ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi 1 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 143.55 11.35 2 DIHEDRAL>assign SELRPN> (segi " " and resi #398 and name n ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #398 and name ca ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #398 and name c ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi 1 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name n ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name ca ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name c ) SELRPN: 0 atoms have been selected out of 7363 %CSTRAN-ERR: selection has to contain exactly one atom. force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -26 29 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>#{ncs constraints for symmetric dimer} %X-PLOR-ERR: unrecognized command: #{ncs constraints for symmetric dimer} ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ X-PLOR> X-PLOR>#evaluate ($kncs=0.1) %X-PLOR-ERR: unrecognized command: #evaluate ^^^^^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($ ^ %WDSUB-ERR: symbol not found: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0 ^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^ X-PLOR>#ncs restraints %X-PLOR-ERR: unrecognized command: #ncs ^^^^ RESTraints> RESTraints>#initialize %RSTRAN-ERR: Unkown Restraints Option.: #initialize ^^^^^^^^^^^ X-PLOR>#group %X-PLOR-ERR: unrecognized command: #group ^^^^^^ X-PLOR>#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6: ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:1 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:5 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:6 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:7 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:8 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^ X-PLOR>#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^ X-PLOR>#weight = $kncs %X-PLOR-ERR: unrecognized command: #weight ^^^^^^^ %X-PLOR-ERR: unrecognized command: #weight = ^ %WDSUB-ERR: symbol not found: #weight = $kncs ^^^^^ %X-PLOR-ERR: unrecognized command: #weight = $kncs ^^^^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR>#? %X-PLOR-ERR: unrecognized command: #? ^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4422 atoms have been selected out of 7363 SELRPN: 4422 atoms have been selected out of 7363 SELRPN: 4422 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2941 atoms have been selected out of 7363 SELRPN: 2941 atoms have been selected out of 7363 SELRPN: 2941 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2941 atoms have been selected out of 7363 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13266 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20887 exclusions, 7575 interactions(1-4) and 13312 GB exclusions NBONDS: found 778020 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15394.484 grad(E)=10.011 E(BOND)=2.909 E(ANGL)=6.691 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=835.104 E(ELEC)=-17594.900 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15485.335 grad(E)=8.688 E(BOND)=6.536 E(ANGL)=12.111 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=827.381 E(ELEC)=-17687.075 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15669.031 grad(E)=7.621 E(BOND)=114.657 E(ANGL)=168.912 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=794.302 E(ELEC)=-18102.616 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15866.555 grad(E)=6.114 E(BOND)=262.218 E(ANGL)=77.364 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=770.980 E(ELEC)=-18332.830 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15956.173 grad(E)=6.513 E(BOND)=548.237 E(ANGL)=18.313 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=744.730 E(ELEC)=-18623.166 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16222.597 grad(E)=5.970 E(BOND)=599.382 E(ANGL)=21.135 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=752.190 E(ELEC)=-18951.017 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-16388.994 grad(E)=8.138 E(BOND)=948.732 E(ANGL)=43.790 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=781.704 E(ELEC)=-19518.933 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16838.311 grad(E)=10.731 E(BOND)=769.533 E(ANGL)=103.996 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=850.367 E(ELEC)=-19917.921 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16838.691 grad(E)=10.989 E(BOND)=768.904 E(ANGL)=112.789 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=853.626 E(ELEC)=-19929.722 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-17286.261 grad(E)=9.253 E(BOND)=762.569 E(ANGL)=120.434 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=938.494 E(ELEC)=-20463.470 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17291.859 grad(E)=8.595 E(BOND)=747.660 E(ANGL)=90.699 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=926.380 E(ELEC)=-20412.311 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17467.578 grad(E)=6.893 E(BOND)=476.920 E(ANGL)=63.825 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=911.047 E(ELEC)=-20275.082 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17475.332 grad(E)=6.025 E(BOND)=510.630 E(ANGL)=43.583 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=913.284 E(ELEC)=-20298.542 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17553.108 grad(E)=5.325 E(BOND)=407.724 E(ANGL)=23.211 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=908.825 E(ELEC)=-20248.580 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17578.998 grad(E)=5.915 E(BOND)=333.577 E(ANGL)=25.463 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=905.019 E(ELEC)=-20198.770 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17645.088 grad(E)=6.547 E(BOND)=253.524 E(ANGL)=134.555 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=885.508 E(ELEC)=-20274.387 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17652.112 grad(E)=5.749 E(BOND)=268.326 E(ANGL)=90.700 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=889.642 E(ELEC)=-20256.493 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17756.011 grad(E)=5.501 E(BOND)=214.280 E(ANGL)=86.762 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=881.992 E(ELEC)=-20294.758 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778255 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17875.534 grad(E)=6.956 E(BOND)=198.606 E(ANGL)=89.564 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=877.877 E(ELEC)=-20397.293 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-18141.872 grad(E)=7.269 E(BOND)=353.357 E(ANGL)=55.169 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=854.997 E(ELEC)=-20761.108 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-18151.549 grad(E)=8.017 E(BOND)=414.461 E(ANGL)=69.480 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=855.036 E(ELEC)=-20846.239 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-18184.740 grad(E)=8.904 E(BOND)=895.073 E(ANGL)=120.789 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=830.012 E(ELEC)=-21386.327 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-18299.037 grad(E)=5.423 E(BOND)=614.702 E(ANGL)=28.162 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=836.692 E(ELEC)=-21134.306 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-18345.535 grad(E)=5.113 E(BOND)=550.645 E(ANGL)=25.983 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=833.339 E(ELEC)=-21111.215 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-18384.463 grad(E)=5.747 E(BOND)=464.337 E(ANGL)=32.228 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=827.341 E(ELEC)=-21064.082 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-18450.863 grad(E)=6.613 E(BOND)=398.839 E(ANGL)=84.825 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=842.221 E(ELEC)=-21132.460 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-18454.884 grad(E)=5.947 E(BOND)=408.082 E(ANGL)=61.781 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=838.816 E(ELEC)=-21119.275 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-18551.996 grad(E)=5.927 E(BOND)=370.992 E(ANGL)=79.567 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=873.027 E(ELEC)=-21231.295 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18566.627 grad(E)=6.576 E(BOND)=376.006 E(ANGL)=102.111 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=899.405 E(ELEC)=-21299.861 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-18618.933 grad(E)=6.791 E(BOND)=334.882 E(ANGL)=52.869 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=926.674 E(ELEC)=-21289.071 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-18638.129 grad(E)=5.360 E(BOND)=343.576 E(ANGL)=38.908 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=916.490 E(ELEC)=-21292.817 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18685.339 grad(E)=5.112 E(BOND)=355.302 E(ANGL)=34.204 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=923.510 E(ELEC)=-21354.067 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-18772.550 grad(E)=6.130 E(BOND)=484.482 E(ANGL)=52.420 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=965.475 E(ELEC)=-21630.639 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779018 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-18820.965 grad(E)=7.922 E(BOND)=677.116 E(ANGL)=93.926 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=1008.276 E(ELEC)=-21955.996 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-18855.712 grad(E)=5.884 E(BOND)=578.728 E(ANGL)=47.162 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=987.089 E(ELEC)=-21824.404 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-18980.176 grad(E)=5.231 E(BOND)=492.230 E(ANGL)=34.004 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=1006.941 E(ELEC)=-21869.063 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-19052.720 grad(E)=5.971 E(BOND)=436.941 E(ANGL)=40.151 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=1051.114 E(ELEC)=-21936.638 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-18974.640 grad(E)=10.656 E(BOND)=434.364 E(ANGL)=310.228 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=1113.370 E(ELEC)=-22188.316 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-19138.282 grad(E)=5.519 E(BOND)=407.029 E(ANGL)=75.020 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=1070.467 E(ELEC)=-22046.510 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-19197.071 grad(E)=4.946 E(BOND)=348.077 E(ANGL)=46.889 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=1079.170 E(ELEC)=-22026.920 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (refx=x) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7363 SELRPN: 0 atoms have been selected out of 7363 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22089 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20887 exclusions, 7575 interactions(1-4) and 13312 GB exclusions NBONDS: found 779310 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 =-19197.071 grad(E)=4.946 E(BOND)=348.077 E(ANGL)=46.889 | | E(DIHE)=1187.490 E(IMPR)=0.019 E(VDW )=1079.170 E(ELEC)=-22026.920 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=162.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19206.856 grad(E)=4.739 E(BOND)=348.328 E(ANGL)=46.813 | | E(DIHE)=1187.171 E(IMPR)=0.019 E(VDW )=1075.610 E(ELEC)=-22031.555 | | E(HARM)=0.001 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=161.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-19275.600 grad(E)=3.562 E(BOND)=365.508 E(ANGL)=48.782 | | E(DIHE)=1184.313 E(IMPR)=0.091 E(VDW )=1044.194 E(ELEC)=-22073.239 | | E(HARM)=0.130 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=151.709 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-19313.850 grad(E)=5.061 E(BOND)=440.341 E(ANGL)=60.511 | | E(DIHE)=1180.112 E(IMPR)=0.435 E(VDW )=999.609 E(ELEC)=-22134.934 | | E(HARM)=0.708 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=138.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19501.690 grad(E)=3.798 E(BOND)=453.823 E(ANGL)=76.548 | | E(DIHE)=1173.152 E(IMPR)=3.108 E(VDW )=918.274 E(ELEC)=-22237.680 | | E(HARM)=3.003 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=106.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19619.476 grad(E)=6.149 E(BOND)=577.273 E(ANGL)=143.144 | | E(DIHE)=1162.459 E(IMPR)=12.940 E(VDW )=805.510 E(ELEC)=-22403.207 | | E(HARM)=11.536 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=65.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-19708.681 grad(E)=9.294 E(BOND)=674.072 E(ANGL)=292.436 | | E(DIHE)=1147.857 E(IMPR)=47.618 E(VDW )=667.997 E(ELEC)=-22627.146 | | E(HARM)=40.278 E(CDIH)=21.630 E(NCS )=0.000 E(NOE )=26.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-19800.141 grad(E)=4.820 E(BOND)=544.184 E(ANGL)=213.711 | | E(DIHE)=1153.476 E(IMPR)=30.673 E(VDW )=718.457 E(ELEC)=-22535.488 | | E(HARM)=25.857 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=39.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-19930.716 grad(E)=3.590 E(BOND)=469.938 E(ANGL)=246.718 | | E(DIHE)=1146.409 E(IMPR)=42.053 E(VDW )=678.439 E(ELEC)=-22587.705 | | E(HARM)=36.994 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=30.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19937.512 grad(E)=4.315 E(BOND)=472.299 E(ANGL)=259.881 | | E(DIHE)=1144.505 E(IMPR)=45.682 E(VDW )=668.000 E(ELEC)=-22602.571 | | E(HARM)=40.750 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=27.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-20036.899 grad(E)=4.095 E(BOND)=423.162 E(ANGL)=275.708 | | E(DIHE)=1139.515 E(IMPR)=53.561 E(VDW )=639.713 E(ELEC)=-22649.286 | | E(HARM)=53.714 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=23.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20037.736 grad(E)=3.753 E(BOND)=419.860 E(ANGL)=273.314 | | E(DIHE)=1139.905 E(IMPR)=52.853 E(VDW )=641.905 E(ELEC)=-22645.387 | | E(HARM)=52.493 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=23.963 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-20128.338 grad(E)=3.134 E(BOND)=392.578 E(ANGL)=248.442 | | E(DIHE)=1138.391 E(IMPR)=53.691 E(VDW )=621.743 E(ELEC)=-22670.873 | | E(HARM)=61.689 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=24.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20131.837 grad(E)=3.746 E(BOND)=399.846 E(ANGL)=245.380 | | E(DIHE)=1138.098 E(IMPR)=54.013 E(VDW )=617.313 E(ELEC)=-22676.909 | | E(HARM)=64.183 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=24.260 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-20224.383 grad(E)=3.800 E(BOND)=405.502 E(ANGL)=231.640 | | E(DIHE)=1136.594 E(IMPR)=52.476 E(VDW )=599.159 E(ELEC)=-22756.624 | | E(HARM)=78.681 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=26.915 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20224.420 grad(E)=3.725 E(BOND)=404.022 E(ANGL)=231.563 | | E(DIHE)=1136.616 E(IMPR)=52.487 E(VDW )=599.474 E(ELEC)=-22755.055 | | E(HARM)=78.357 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=26.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-20313.989 grad(E)=3.776 E(BOND)=424.900 E(ANGL)=227.587 | | E(DIHE)=1137.011 E(IMPR)=51.360 E(VDW )=590.364 E(ELEC)=-22873.202 | | E(HARM)=96.312 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=29.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20314.081 grad(E)=3.659 E(BOND)=422.215 E(ANGL)=227.131 | | E(DIHE)=1136.988 E(IMPR)=51.359 E(VDW )=590.578 E(ELEC)=-22869.539 | | E(HARM)=95.689 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=29.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-20393.259 grad(E)=3.338 E(BOND)=456.216 E(ANGL)=218.361 | | E(DIHE)=1137.184 E(IMPR)=52.315 E(VDW )=579.804 E(ELEC)=-22987.281 | | E(HARM)=116.975 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=31.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20393.918 grad(E)=3.049 E(BOND)=447.948 E(ANGL)=217.937 | | E(DIHE)=1137.154 E(IMPR)=52.153 E(VDW )=580.505 E(ELEC)=-22977.490 | | E(HARM)=115.037 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=31.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-20449.700 grad(E)=3.166 E(BOND)=471.819 E(ANGL)=214.142 | | E(DIHE)=1135.227 E(IMPR)=53.690 E(VDW )=573.881 E(ELEC)=-23061.917 | | E(HARM)=131.486 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=30.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20449.701 grad(E)=3.182 E(BOND)=472.173 E(ANGL)=214.158 | | E(DIHE)=1135.218 E(IMPR)=53.700 E(VDW )=573.853 E(ELEC)=-23062.351 | | E(HARM)=131.576 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=30.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20523.473 grad(E)=2.666 E(BOND)=470.185 E(ANGL)=211.307 | | E(DIHE)=1133.374 E(IMPR)=56.354 E(VDW )=570.600 E(ELEC)=-23147.263 | | E(HARM)=150.461 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=28.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-20531.698 grad(E)=3.589 E(BOND)=486.678 E(ANGL)=214.919 | | E(DIHE)=1132.563 E(IMPR)=57.802 E(VDW )=569.990 E(ELEC)=-23186.780 | | E(HARM)=160.124 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=27.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20607.751 grad(E)=3.467 E(BOND)=470.074 E(ANGL)=225.521 | | E(DIHE)=1129.413 E(IMPR)=62.110 E(VDW )=568.559 E(ELEC)=-23287.439 | | E(HARM)=192.340 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=25.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20608.131 grad(E)=3.236 E(BOND)=467.333 E(ANGL)=223.803 | | E(DIHE)=1129.607 E(IMPR)=61.792 E(VDW )=568.481 E(ELEC)=-23280.804 | | E(HARM)=190.043 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=25.828 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-20665.390 grad(E)=3.047 E(BOND)=439.701 E(ANGL)=231.865 | | E(DIHE)=1126.362 E(IMPR)=63.770 E(VDW )=569.536 E(ELEC)=-23338.697 | | E(HARM)=215.515 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=23.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20665.683 grad(E)=2.840 E(BOND)=438.437 E(ANGL)=230.698 | | E(DIHE)=1126.568 E(IMPR)=63.619 E(VDW )=569.359 E(ELEC)=-23334.834 | | E(HARM)=213.712 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=23.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20714.393 grad(E)=2.395 E(BOND)=413.995 E(ANGL)=233.393 | | E(DIHE)=1125.424 E(IMPR)=64.356 E(VDW )=574.375 E(ELEC)=-23380.688 | | E(HARM)=231.147 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=22.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20714.997 grad(E)=2.661 E(BOND)=415.203 E(ANGL)=234.453 | | E(DIHE)=1125.295 E(IMPR)=64.479 E(VDW )=575.113 E(ELEC)=-23386.396 | | E(HARM)=233.444 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=22.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20757.866 grad(E)=2.775 E(BOND)=411.582 E(ANGL)=231.395 | | E(DIHE)=1124.475 E(IMPR)=64.777 E(VDW )=584.992 E(ELEC)=-23447.165 | | E(HARM)=249.905 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=21.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20757.870 grad(E)=2.749 E(BOND)=411.287 E(ANGL)=231.366 | | E(DIHE)=1124.482 E(IMPR)=64.772 E(VDW )=584.891 E(ELEC)=-23446.585 | | E(HARM)=249.739 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=21.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20810.816 grad(E)=2.323 E(BOND)=419.363 E(ANGL)=223.288 | | E(DIHE)=1122.639 E(IMPR)=64.970 E(VDW )=593.596 E(ELEC)=-23522.892 | | E(HARM)=266.507 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=20.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20813.687 grad(E)=2.889 E(BOND)=430.414 E(ANGL)=223.615 | | E(DIHE)=1122.121 E(IMPR)=65.166 E(VDW )=596.470 E(ELEC)=-23545.393 | | E(HARM)=271.837 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=20.149 | | 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 779661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20865.702 grad(E)=2.799 E(BOND)=458.894 E(ANGL)=227.060 | | E(DIHE)=1120.278 E(IMPR)=66.377 E(VDW )=605.823 E(ELEC)=-23662.358 | | E(HARM)=295.027 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=20.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20865.945 grad(E)=2.616 E(BOND)=454.468 E(ANGL)=226.196 | | E(DIHE)=1120.390 E(IMPR)=66.268 E(VDW )=605.146 E(ELEC)=-23654.874 | | E(HARM)=293.439 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=20.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20903.772 grad(E)=2.779 E(BOND)=479.015 E(ANGL)=231.029 | | E(DIHE)=1118.950 E(IMPR)=67.301 E(VDW )=613.512 E(ELEC)=-23748.443 | | E(HARM)=311.605 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=21.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20904.335 grad(E)=2.465 E(BOND)=472.621 E(ANGL)=229.890 | | E(DIHE)=1119.102 E(IMPR)=67.159 E(VDW )=612.529 E(ELEC)=-23738.292 | | E(HARM)=309.530 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=21.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20947.487 grad(E)=2.097 E(BOND)=474.670 E(ANGL)=228.408 | | E(DIHE)=1117.338 E(IMPR)=67.613 E(VDW )=616.521 E(ELEC)=-23799.037 | | E(HARM)=324.761 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=21.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20950.885 grad(E)=2.717 E(BOND)=484.939 E(ANGL)=229.695 | | E(DIHE)=1116.702 E(IMPR)=67.884 E(VDW )=618.308 E(ELEC)=-23821.701 | | E(HARM)=330.816 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=21.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22089 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21281.702 grad(E)=2.812 E(BOND)=484.939 E(ANGL)=229.695 | | E(DIHE)=1116.702 E(IMPR)=67.884 E(VDW )=618.308 E(ELEC)=-23821.701 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=21.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-21290.784 grad(E)=2.323 E(BOND)=476.656 E(ANGL)=229.073 | | E(DIHE)=1116.620 E(IMPR)=67.944 E(VDW )=617.768 E(ELEC)=-23821.028 | | E(HARM)=0.004 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=20.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-21308.938 grad(E)=1.911 E(BOND)=459.389 E(ANGL)=228.404 | | E(DIHE)=1116.262 E(IMPR)=68.231 E(VDW )=615.449 E(ELEC)=-23818.037 | | E(HARM)=0.119 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=20.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21327.658 grad(E)=1.357 E(BOND)=444.011 E(ANGL)=226.412 | | E(DIHE)=1115.755 E(IMPR)=68.717 E(VDW )=613.603 E(ELEC)=-23817.112 | | E(HARM)=0.266 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=19.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-21333.480 grad(E)=1.927 E(BOND)=438.767 E(ANGL)=226.442 | | E(DIHE)=1115.287 E(IMPR)=69.232 E(VDW )=611.972 E(ELEC)=-23816.231 | | E(HARM)=0.532 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=19.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21362.170 grad(E)=1.844 E(BOND)=424.674 E(ANGL)=232.398 | | E(DIHE)=1113.968 E(IMPR)=71.138 E(VDW )=606.070 E(ELEC)=-23832.808 | | E(HARM)=1.569 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=18.343 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21362.934 grad(E)=2.165 E(BOND)=425.102 E(ANGL)=234.635 | | E(DIHE)=1113.732 E(IMPR)=71.553 E(VDW )=605.030 E(ELEC)=-23835.994 | | E(HARM)=1.862 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=18.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-21394.025 grad(E)=2.106 E(BOND)=419.799 E(ANGL)=248.000 | | E(DIHE)=1112.288 E(IMPR)=74.723 E(VDW )=597.385 E(ELEC)=-23872.530 | | E(HARM)=4.438 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=17.964 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21394.127 grad(E)=2.228 E(BOND)=420.625 E(ANGL)=249.235 | | E(DIHE)=1112.209 E(IMPR)=74.937 E(VDW )=596.964 E(ELEC)=-23874.753 | | E(HARM)=4.642 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=17.964 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21428.191 grad(E)=2.047 E(BOND)=434.121 E(ANGL)=266.063 | | E(DIHE)=1110.340 E(IMPR)=78.223 E(VDW )=591.146 E(ELEC)=-23938.314 | | E(HARM)=8.915 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=18.404 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21428.509 grad(E)=2.247 E(BOND)=437.889 E(ANGL)=268.425 | | E(DIHE)=1110.157 E(IMPR)=78.606 E(VDW )=590.616 E(ELEC)=-23945.066 | | E(HARM)=9.473 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=18.473 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21464.299 grad(E)=2.347 E(BOND)=464.515 E(ANGL)=281.863 | | E(DIHE)=1108.731 E(IMPR)=82.411 E(VDW )=588.940 E(ELEC)=-24028.623 | | E(HARM)=16.283 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=19.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-21464.372 grad(E)=2.453 E(BOND)=466.972 E(ANGL)=282.734 | | E(DIHE)=1108.668 E(IMPR)=82.603 E(VDW )=588.903 E(ELEC)=-24032.567 | | E(HARM)=16.663 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=19.695 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21502.739 grad(E)=2.339 E(BOND)=487.317 E(ANGL)=290.006 | | E(DIHE)=1107.401 E(IMPR)=86.600 E(VDW )=591.408 E(ELEC)=-24114.484 | | E(HARM)=26.372 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=20.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-21502.933 grad(E)=2.509 E(BOND)=490.878 E(ANGL)=291.031 | | E(DIHE)=1107.309 E(IMPR)=86.925 E(VDW )=591.674 E(ELEC)=-24120.781 | | E(HARM)=27.236 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=20.945 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21549.909 grad(E)=2.226 E(BOND)=494.587 E(ANGL)=299.528 | | E(DIHE)=1105.604 E(IMPR)=90.987 E(VDW )=596.951 E(ELEC)=-24201.466 | | E(HARM)=40.731 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(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 =-21552.187 grad(E)=2.750 E(BOND)=502.746 E(ANGL)=304.106 | | E(DIHE)=1105.172 E(IMPR)=92.188 E(VDW )=598.752 E(ELEC)=-24223.711 | | E(HARM)=45.041 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=21.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21599.189 grad(E)=2.747 E(BOND)=491.465 E(ANGL)=318.448 | | E(DIHE)=1103.640 E(IMPR)=97.669 E(VDW )=607.178 E(ELEC)=-24309.999 | | E(HARM)=67.795 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=22.236 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21599.302 grad(E)=2.616 E(BOND)=490.355 E(ANGL)=317.356 | | E(DIHE)=1103.704 E(IMPR)=97.394 E(VDW )=606.712 E(ELEC)=-24305.919 | | E(HARM)=66.601 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=22.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21640.230 grad(E)=2.631 E(BOND)=469.583 E(ANGL)=325.850 | | E(DIHE)=1102.106 E(IMPR)=101.102 E(VDW )=616.914 E(ELEC)=-24370.318 | | E(HARM)=89.549 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=22.205 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.285 grad(E)=2.537 E(BOND)=469.149 E(ANGL)=325.356 | | E(DIHE)=1102.159 E(IMPR)=100.961 E(VDW )=616.508 E(ELEC)=-24368.006 | | E(HARM)=88.659 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=22.197 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21688.126 grad(E)=2.366 E(BOND)=447.788 E(ANGL)=325.141 | | E(DIHE)=1100.340 E(IMPR)=102.803 E(VDW )=630.765 E(ELEC)=-24431.064 | | E(HARM)=111.696 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=21.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21691.062 grad(E)=3.001 E(BOND)=449.871 E(ANGL)=326.758 | | E(DIHE)=1099.791 E(IMPR)=103.481 E(VDW )=635.728 E(ELEC)=-24451.264 | | E(HARM)=119.721 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=21.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21746.709 grad(E)=2.713 E(BOND)=440.901 E(ANGL)=319.762 | | E(DIHE)=1097.723 E(IMPR)=104.984 E(VDW )=658.057 E(ELEC)=-24547.888 | | E(HARM)=155.012 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=21.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.245 grad(E)=2.978 E(BOND)=443.745 E(ANGL)=319.866 | | E(DIHE)=1097.511 E(IMPR)=105.192 E(VDW )=660.725 E(ELEC)=-24558.475 | | E(HARM)=159.194 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=21.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21801.427 grad(E)=2.705 E(BOND)=453.390 E(ANGL)=309.990 | | E(DIHE)=1095.134 E(IMPR)=105.558 E(VDW )=688.764 E(ELEC)=-24680.306 | | E(HARM)=202.233 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=21.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21801.454 grad(E)=2.646 E(BOND)=452.328 E(ANGL)=309.979 | | E(DIHE)=1095.185 E(IMPR)=105.541 E(VDW )=688.085 E(ELEC)=-24677.596 | | E(HARM)=201.210 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=21.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21838.133 grad(E)=2.545 E(BOND)=476.537 E(ANGL)=307.289 | | E(DIHE)=1093.154 E(IMPR)=104.642 E(VDW )=710.207 E(ELEC)=-24787.734 | | E(HARM)=235.122 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=20.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21838.891 grad(E)=2.207 E(BOND)=469.515 E(ANGL)=306.743 | | E(DIHE)=1093.400 E(IMPR)=104.720 E(VDW )=707.292 E(ELEC)=-24773.932 | | E(HARM)=230.685 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=21.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21866.812 grad(E)=1.806 E(BOND)=488.482 E(ANGL)=302.495 | | E(DIHE)=1092.573 E(IMPR)=103.330 E(VDW )=715.759 E(ELEC)=-24841.851 | | E(HARM)=249.863 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=21.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21866.964 grad(E)=1.940 E(BOND)=491.601 E(ANGL)=302.446 | | E(DIHE)=1092.509 E(IMPR)=103.234 E(VDW )=716.467 E(ELEC)=-24847.266 | | E(HARM)=251.447 E(CDIH)=1.494 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21891.905 grad(E)=1.785 E(BOND)=498.794 E(ANGL)=293.539 | | E(DIHE)=1091.661 E(IMPR)=101.482 E(VDW )=719.583 E(ELEC)=-24886.293 | | E(HARM)=266.152 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=21.144 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21892.484 grad(E)=2.076 E(BOND)=502.919 E(ANGL)=292.583 | | E(DIHE)=1091.516 E(IMPR)=101.212 E(VDW )=720.208 E(ELEC)=-24893.235 | | E(HARM)=268.870 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=21.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21920.227 grad(E)=2.059 E(BOND)=498.691 E(ANGL)=286.000 | | E(DIHE)=1089.716 E(IMPR)=99.589 E(VDW )=723.144 E(ELEC)=-24927.667 | | E(HARM)=285.715 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=21.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21920.429 grad(E)=2.243 E(BOND)=499.954 E(ANGL)=285.841 | | E(DIHE)=1089.552 E(IMPR)=99.473 E(VDW )=723.487 E(ELEC)=-24930.877 | | E(HARM)=287.357 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=21.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-21953.647 grad(E)=1.722 E(BOND)=473.322 E(ANGL)=281.070 | | E(DIHE)=1088.501 E(IMPR)=98.747 E(VDW )=730.358 E(ELEC)=-24957.539 | | E(HARM)=305.606 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=23.872 | | 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 780871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21954.846 grad(E)=2.049 E(BOND)=471.345 E(ANGL)=281.347 | | E(DIHE)=1088.270 E(IMPR)=98.697 E(VDW )=732.208 E(ELEC)=-24963.714 | | E(HARM)=310.064 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=24.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21968.693 grad(E)=2.722 E(BOND)=455.354 E(ANGL)=273.854 | | E(DIHE)=1087.945 E(IMPR)=99.030 E(VDW )=742.625 E(ELEC)=-24984.817 | | E(HARM)=328.354 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=26.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-21973.688 grad(E)=1.674 E(BOND)=453.441 E(ANGL)=274.968 | | E(DIHE)=1088.047 E(IMPR)=98.832 E(VDW )=738.826 E(ELEC)=-24977.584 | | E(HARM)=321.892 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=25.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21990.946 grad(E)=1.283 E(BOND)=455.213 E(ANGL)=272.500 | | E(DIHE)=1087.223 E(IMPR)=99.439 E(VDW )=738.863 E(ELEC)=-25000.655 | | E(HARM)=328.755 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=26.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.44757 4.07288 -12.72061 velocity [A/ps] : 0.00458 -0.00330 0.01191 ang. mom. [amu A/ps] : -3746.47010 194462.90768 59122.30529 kin. ener. [Kcal/mol] : 0.07649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.44757 4.07288 -12.72061 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)=-20134.914 E(kin)=2184.787 temperature=99.546 | | Etotal =-22319.701 grad(E)=1.382 E(BOND)=455.213 E(ANGL)=272.500 | | E(DIHE)=1087.223 E(IMPR)=99.439 E(VDW )=738.863 E(ELEC)=-25000.655 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=26.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18057.137 E(kin)=1941.882 temperature=88.478 | | Etotal =-19999.020 grad(E)=16.537 E(BOND)=1182.477 E(ANGL)=781.681 | | E(DIHE)=1084.890 E(IMPR)=142.205 E(VDW )=707.487 E(ELEC)=-24622.544 | | E(HARM)=689.009 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=30.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18840.114 E(kin)=1859.474 temperature=84.724 | | Etotal =-20699.588 grad(E)=13.817 E(BOND)=918.357 E(ANGL)=652.515 | | E(DIHE)=1085.147 E(IMPR)=121.519 E(VDW )=786.964 E(ELEC)=-24826.674 | | E(HARM)=524.537 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=33.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=654.354 E(kin)=220.152 temperature=10.031 | | Etotal =532.285 grad(E)=2.343 E(BOND)=121.008 E(ANGL)=115.293 | | E(DIHE)=2.051 E(IMPR)=11.512 E(VDW )=42.496 E(ELEC)=149.338 | | E(HARM)=234.264 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18290.998 E(kin)=2220.148 temperature=101.157 | | Etotal =-20511.146 grad(E)=15.937 E(BOND)=945.485 E(ANGL)=784.034 | | E(DIHE)=1089.510 E(IMPR)=173.894 E(VDW )=831.009 E(ELEC)=-24993.470 | | E(HARM)=615.957 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=36.487 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18123.676 E(kin)=2243.112 temperature=102.203 | | Etotal =-20366.787 grad(E)=15.198 E(BOND)=989.491 E(ANGL)=749.918 | | E(DIHE)=1086.399 E(IMPR)=166.688 E(VDW )=745.411 E(ELEC)=-24829.308 | | E(HARM)=687.218 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=31.912 | | 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)=84.413 E(kin)=140.935 temperature=6.421 | | Etotal =167.281 grad(E)=1.316 E(BOND)=101.556 E(ANGL)=74.660 | | E(DIHE)=1.152 E(IMPR)=9.599 E(VDW )=49.262 E(ELEC)=135.678 | | E(HARM)=38.312 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=1.607 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18481.895 E(kin)=2051.293 temperature=93.463 | | Etotal =-20533.188 grad(E)=14.508 E(BOND)=953.924 E(ANGL)=701.216 | | E(DIHE)=1085.773 E(IMPR)=144.104 E(VDW )=766.188 E(ELEC)=-24827.991 | | E(HARM)=605.877 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=32.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=588.195 E(kin)=266.382 temperature=12.137 | | Etotal =428.187 grad(E)=2.022 E(BOND)=117.232 E(ANGL)=108.651 | | E(DIHE)=1.777 E(IMPR)=24.947 E(VDW )=50.477 E(ELEC)=142.678 | | E(HARM)=186.521 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=2.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18296.662 E(kin)=2275.625 temperature=103.685 | | Etotal =-20572.287 grad(E)=14.039 E(BOND)=892.164 E(ANGL)=674.792 | | E(DIHE)=1102.468 E(IMPR)=164.169 E(VDW )=695.211 E(ELEC)=-24772.441 | | E(HARM)=633.334 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=33.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18305.190 E(kin)=2197.123 temperature=100.108 | | Etotal =-20502.313 grad(E)=14.797 E(BOND)=963.119 E(ANGL)=713.615 | | E(DIHE)=1095.594 E(IMPR)=169.188 E(VDW )=791.723 E(ELEC)=-24882.443 | | E(HARM)=608.738 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=33.052 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.338 E(kin)=118.777 temperature=5.412 | | Etotal =114.399 grad(E)=1.204 E(BOND)=89.773 E(ANGL)=53.575 | | E(DIHE)=3.647 E(IMPR)=6.323 E(VDW )=40.661 E(ELEC)=50.049 | | E(HARM)=12.276 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=2.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18422.993 E(kin)=2099.903 temperature=95.678 | | Etotal =-20522.896 grad(E)=14.604 E(BOND)=956.989 E(ANGL)=705.349 | | E(DIHE)=1089.047 E(IMPR)=152.465 E(VDW )=774.699 E(ELEC)=-24846.142 | | E(HARM)=606.831 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=32.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=487.532 E(kin)=238.190 temperature=10.853 | | Etotal =356.095 grad(E)=1.797 E(BOND)=108.937 E(ANGL)=94.133 | | E(DIHE)=5.289 E(IMPR)=23.834 E(VDW )=48.935 E(ELEC)=122.740 | | E(HARM)=152.464 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18388.264 E(kin)=2136.700 temperature=97.355 | | Etotal =-20524.964 grad(E)=14.880 E(BOND)=982.172 E(ANGL)=694.069 | | E(DIHE)=1096.864 E(IMPR)=143.963 E(VDW )=760.918 E(ELEC)=-24866.813 | | E(HARM)=627.518 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=30.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18336.341 E(kin)=2208.781 temperature=100.639 | | Etotal =-20545.122 grad(E)=14.782 E(BOND)=945.271 E(ANGL)=689.899 | | E(DIHE)=1098.622 E(IMPR)=154.028 E(VDW )=734.495 E(ELEC)=-24846.779 | | E(HARM)=640.477 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=33.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.438 E(kin)=83.551 temperature=3.807 | | Etotal =81.648 grad(E)=0.656 E(BOND)=75.581 E(ANGL)=34.783 | | E(DIHE)=1.615 E(IMPR)=5.201 E(VDW )=36.542 E(ELEC)=54.862 | | E(HARM)=10.653 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=2.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18401.330 E(kin)=2127.122 temperature=96.919 | | Etotal =-20528.453 grad(E)=14.649 E(BOND)=954.059 E(ANGL)=701.487 | | E(DIHE)=1091.441 E(IMPR)=152.856 E(VDW )=764.648 E(ELEC)=-24846.301 | | E(HARM)=615.243 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=32.965 | | 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 200 steps ----------------------- | E(kin)+E(total)=424.041 E(kin)=215.682 temperature=9.827 | | Etotal =311.227 grad(E)=1.592 E(BOND)=101.757 E(ANGL)=83.624 | | E(DIHE)=6.231 E(IMPR)=20.815 E(VDW )=49.324 E(ELEC)=109.779 | | E(HARM)=132.946 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.575 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.44865 4.07456 -12.72405 velocity [A/ps] : 0.03574 0.01870 0.01598 ang. mom. [amu A/ps] : 9734.71619 -4585.65672 -45156.65682 kin. ener. [Kcal/mol] : 0.82827 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.44865 4.07456 -12.72405 velocity [A/ps] : 0.01519 0.00020 -0.00422 ang. mom. [amu A/ps] : 166258.43365 4379.34767 -75891.22911 kin. ener. [Kcal/mol] : 0.10939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.44865 4.07456 -12.72405 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)=-16722.574 E(kin)=4429.908 temperature=201.841 | | Etotal =-21152.482 grad(E)=14.607 E(BOND)=982.172 E(ANGL)=694.069 | | E(DIHE)=1096.864 E(IMPR)=143.963 E(VDW )=760.918 E(ELEC)=-24866.813 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=30.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13796.234 E(kin)=4164.883 temperature=189.765 | | Etotal =-17961.117 grad(E)=23.897 E(BOND)=1906.330 E(ANGL)=1307.836 | | E(DIHE)=1097.212 E(IMPR)=173.834 E(VDW )=653.557 E(ELEC)=-24415.689 | | E(HARM)=1262.087 E(CDIH)=10.273 E(NCS )=0.000 E(NOE )=43.443 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14940.259 E(kin)=3912.515 temperature=178.267 | | Etotal =-18852.775 grad(E)=21.669 E(BOND)=1581.577 E(ANGL)=1149.280 | | E(DIHE)=1094.612 E(IMPR)=156.839 E(VDW )=747.219 E(ELEC)=-24641.659 | | E(HARM)=1004.398 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=46.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=941.216 E(kin)=280.748 temperature=12.792 | | Etotal =780.335 grad(E)=1.883 E(BOND)=157.890 E(ANGL)=142.062 | | E(DIHE)=2.362 E(IMPR)=10.996 E(VDW )=76.831 E(ELEC)=194.871 | | E(HARM)=420.603 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=6.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13902.742 E(kin)=4434.710 temperature=202.060 | | Etotal =-18337.452 grad(E)=23.863 E(BOND)=1682.944 E(ANGL)=1340.696 | | E(DIHE)=1085.902 E(IMPR)=189.441 E(VDW )=911.578 E(ELEC)=-24733.148 | | E(HARM)=1119.935 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=53.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13798.493 E(kin)=4415.459 temperature=201.182 | | Etotal =-18213.952 grad(E)=23.249 E(BOND)=1736.733 E(ANGL)=1279.282 | | E(DIHE)=1090.617 E(IMPR)=181.819 E(VDW )=812.028 E(ELEC)=-24568.293 | | E(HARM)=1202.614 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=41.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.065 E(kin)=141.068 temperature=6.427 | | Etotal =148.013 grad(E)=0.943 E(BOND)=107.350 E(ANGL)=81.989 | | E(DIHE)=2.665 E(IMPR)=7.092 E(VDW )=77.358 E(ELEC)=131.542 | | E(HARM)=35.746 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=5.846 | | 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)=-14369.376 E(kin)=4163.987 temperature=189.725 | | Etotal =-18533.363 grad(E)=22.459 E(BOND)=1659.155 E(ANGL)=1214.281 | | E(DIHE)=1092.614 E(IMPR)=169.329 E(VDW )=779.624 E(ELEC)=-24604.976 | | E(HARM)=1103.506 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=43.947 | | 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 100 steps ----------------------- | E(kin)+E(total)=877.322 E(kin)=335.556 temperature=15.289 | | Etotal =646.095 grad(E)=1.686 E(BOND)=155.708 E(ANGL)=132.955 | | E(DIHE)=3.214 E(IMPR)=15.544 E(VDW )=83.628 E(ELEC)=170.249 | | E(HARM)=314.507 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13806.724 E(kin)=4371.673 temperature=199.187 | | Etotal =-18178.397 grad(E)=23.152 E(BOND)=1697.644 E(ANGL)=1241.042 | | E(DIHE)=1091.582 E(IMPR)=169.546 E(VDW )=763.742 E(ELEC)=-24375.438 | | E(HARM)=1176.557 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=48.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13927.969 E(kin)=4370.837 temperature=199.149 | | Etotal =-18298.806 grad(E)=23.055 E(BOND)=1705.798 E(ANGL)=1242.915 | | E(DIHE)=1087.420 E(IMPR)=175.748 E(VDW )=794.765 E(ELEC)=-24472.400 | | E(HARM)=1106.517 E(CDIH)=9.554 E(NCS )=0.000 E(NOE )=50.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.870 E(kin)=112.735 temperature=5.137 | | Etotal =129.062 grad(E)=0.742 E(BOND)=86.159 E(ANGL)=61.271 | | E(DIHE)=1.186 E(IMPR)=4.153 E(VDW )=59.387 E(ELEC)=92.785 | | E(HARM)=40.097 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=3.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14222.240 E(kin)=4232.937 temperature=192.866 | | Etotal =-18455.178 grad(E)=22.657 E(BOND)=1674.703 E(ANGL)=1223.826 | | E(DIHE)=1090.883 E(IMPR)=171.469 E(VDW )=784.671 E(ELEC)=-24560.784 | | E(HARM)=1104.510 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=46.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=746.496 E(kin)=298.010 temperature=13.578 | | Etotal =544.124 grad(E)=1.469 E(BOND)=138.280 E(ANGL)=114.971 | | E(DIHE)=3.654 E(IMPR)=13.265 E(VDW )=76.740 E(ELEC)=161.551 | | E(HARM)=257.839 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13969.087 E(kin)=4517.654 temperature=205.839 | | Etotal =-18486.741 grad(E)=22.273 E(BOND)=1657.631 E(ANGL)=1142.612 | | E(DIHE)=1101.765 E(IMPR)=159.173 E(VDW )=839.357 E(ELEC)=-24537.484 | | E(HARM)=1087.705 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=52.584 | | 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)=-13876.197 E(kin)=4420.438 temperature=201.409 | | Etotal =-18296.635 grad(E)=23.094 E(BOND)=1711.530 E(ANGL)=1254.353 | | E(DIHE)=1099.341 E(IMPR)=164.541 E(VDW )=798.980 E(ELEC)=-24526.988 | | E(HARM)=1142.613 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=49.083 | | 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)=45.078 E(kin)=84.837 temperature=3.865 | | Etotal =96.248 grad(E)=0.577 E(BOND)=78.174 E(ANGL)=53.581 | | E(DIHE)=2.888 E(IMPR)=5.561 E(VDW )=25.758 E(ELEC)=69.798 | | E(HARM)=21.001 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=5.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14135.730 E(kin)=4279.812 temperature=195.002 | | Etotal =-18415.542 grad(E)=22.766 E(BOND)=1683.909 E(ANGL)=1231.458 | | E(DIHE)=1092.997 E(IMPR)=169.737 E(VDW )=788.248 E(ELEC)=-24552.335 | | E(HARM)=1114.035 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=46.964 | | 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 200 steps ----------------------- | E(kin)+E(total)=664.005 E(kin)=273.858 temperature=12.478 | | Etotal =478.625 grad(E)=1.318 E(BOND)=126.977 E(ANGL)=103.953 | | E(DIHE)=5.051 E(IMPR)=12.195 E(VDW )=67.978 E(ELEC)=144.935 | | E(HARM)=224.150 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=6.543 | | 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] : 29.45105 4.07488 -12.72104 velocity [A/ps] : 0.03499 -0.04488 -0.02519 ang. mom. [amu A/ps] : 23404.05400-140105.66828 -44224.30312 kin. ener. [Kcal/mol] : 1.70396 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45105 4.07488 -12.72104 velocity [A/ps] : 0.00764 0.01149 -0.00696 ang. mom. [amu A/ps] : 212998.83326 -52313.48161-395536.62007 kin. ener. [Kcal/mol] : 0.10507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45105 4.07488 -12.72104 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)=-13023.948 E(kin)=6550.499 temperature=298.462 | | Etotal =-19574.446 grad(E)=21.856 E(BOND)=1657.631 E(ANGL)=1142.612 | | E(DIHE)=1101.765 E(IMPR)=159.173 E(VDW )=839.357 E(ELEC)=-24537.484 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=52.584 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9283.974 E(kin)=6345.260 temperature=289.110 | | Etotal =-15629.234 grad(E)=30.017 E(BOND)=2697.747 E(ANGL)=1858.926 | | E(DIHE)=1100.964 E(IMPR)=203.349 E(VDW )=677.561 E(ELEC)=-23999.714 | | E(HARM)=1766.644 E(CDIH)=14.834 E(NCS )=0.000 E(NOE )=50.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10797.535 E(kin)=5972.575 temperature=272.130 | | Etotal =-16770.111 grad(E)=27.884 E(BOND)=2325.379 E(ANGL)=1652.274 | | E(DIHE)=1103.548 E(IMPR)=172.264 E(VDW )=825.481 E(ELEC)=-24313.911 | | E(HARM)=1396.283 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=56.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1219.859 E(kin)=309.730 temperature=14.112 | | Etotal =1035.757 grad(E)=1.690 E(BOND)=188.606 E(ANGL)=156.567 | | E(DIHE)=1.891 E(IMPR)=13.652 E(VDW )=85.602 E(ELEC)=232.882 | | E(HARM)=596.214 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=3.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9375.436 E(kin)=6649.311 temperature=302.964 | | Etotal =-16024.747 grad(E)=30.204 E(BOND)=2557.598 E(ANGL)=1870.209 | | E(DIHE)=1106.422 E(IMPR)=200.547 E(VDW )=884.001 E(ELEC)=-24293.608 | | E(HARM)=1570.428 E(CDIH)=14.866 E(NCS )=0.000 E(NOE )=64.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9255.563 E(kin)=6609.336 temperature=301.143 | | Etotal =-15864.898 grad(E)=29.653 E(BOND)=2556.276 E(ANGL)=1822.119 | | E(DIHE)=1102.947 E(IMPR)=203.835 E(VDW )=788.158 E(ELEC)=-24060.397 | | E(HARM)=1652.955 E(CDIH)=13.786 E(NCS )=0.000 E(NOE )=55.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.169 E(kin)=119.006 temperature=5.422 | | Etotal =131.883 grad(E)=0.593 E(BOND)=90.999 E(ANGL)=73.680 | | E(DIHE)=1.683 E(IMPR)=5.012 E(VDW )=58.691 E(ELEC)=105.931 | | E(HARM)=44.381 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=6.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10026.549 E(kin)=6290.955 temperature=286.636 | | Etotal =-16317.504 grad(E)=28.768 E(BOND)=2440.827 E(ANGL)=1737.197 | | E(DIHE)=1103.247 E(IMPR)=188.050 E(VDW )=806.820 E(ELEC)=-24187.154 | | E(HARM)=1524.619 E(CDIH)=12.714 E(NCS )=0.000 E(NOE )=56.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1157.228 E(kin)=395.491 temperature=18.020 | | Etotal =865.994 grad(E)=1.544 E(BOND)=187.763 E(ANGL)=148.939 | | E(DIHE)=1.815 E(IMPR)=18.839 E(VDW )=75.726 E(ELEC)=220.895 | | E(HARM)=441.804 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=5.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9483.410 E(kin)=6540.885 temperature=298.024 | | Etotal =-16024.295 grad(E)=29.382 E(BOND)=2493.444 E(ANGL)=1829.807 | | E(DIHE)=1115.927 E(IMPR)=193.827 E(VDW )=818.952 E(ELEC)=-24134.483 | | E(HARM)=1589.784 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=61.144 | | 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)=-9472.662 E(kin)=6596.308 temperature=300.549 | | Etotal =-16068.971 grad(E)=29.400 E(BOND)=2521.706 E(ANGL)=1779.369 | | E(DIHE)=1112.521 E(IMPR)=195.438 E(VDW )=852.532 E(ELEC)=-24172.747 | | E(HARM)=1565.001 E(CDIH)=13.682 E(NCS )=0.000 E(NOE )=63.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.099 E(kin)=87.134 temperature=3.970 | | Etotal =83.029 grad(E)=0.510 E(BOND)=75.493 E(ANGL)=62.624 | | E(DIHE)=2.594 E(IMPR)=2.479 E(VDW )=21.711 E(ELEC)=55.832 | | E(HARM)=15.705 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=4.161 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9841.920 E(kin)=6392.740 temperature=291.274 | | Etotal =-16234.660 grad(E)=28.979 E(BOND)=2467.787 E(ANGL)=1751.254 | | E(DIHE)=1106.339 E(IMPR)=190.512 E(VDW )=822.057 E(ELEC)=-24182.352 | | E(HARM)=1538.080 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=58.627 | | 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 150 steps ----------------------- | E(kin)+E(total)=980.402 E(kin)=357.108 temperature=16.271 | | Etotal =718.323 grad(E)=1.329 E(BOND)=163.880 E(ANGL)=128.417 | | E(DIHE)=4.853 E(IMPR)=15.836 E(VDW )=66.667 E(ELEC)=183.344 | | E(HARM)=361.347 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=5.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9523.605 E(kin)=6792.171 temperature=309.473 | | Etotal =-16315.776 grad(E)=28.035 E(BOND)=2365.567 E(ANGL)=1732.184 | | E(DIHE)=1110.475 E(IMPR)=186.421 E(VDW )=812.519 E(ELEC)=-24160.351 | | E(HARM)=1566.438 E(CDIH)=14.773 E(NCS )=0.000 E(NOE )=56.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9450.317 E(kin)=6596.098 temperature=300.539 | | Etotal =-16046.415 grad(E)=29.369 E(BOND)=2515.125 E(ANGL)=1791.693 | | E(DIHE)=1117.042 E(IMPR)=183.983 E(VDW )=794.101 E(ELEC)=-24122.395 | | E(HARM)=1602.797 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=57.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.454 E(kin)=91.693 temperature=4.178 | | Etotal =100.690 grad(E)=0.588 E(BOND)=82.392 E(ANGL)=51.240 | | E(DIHE)=3.786 E(IMPR)=10.079 E(VDW )=11.770 E(ELEC)=57.227 | | E(HARM)=28.707 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=7.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9744.019 E(kin)=6443.579 temperature=293.590 | | Etotal =-16187.599 grad(E)=29.076 E(BOND)=2479.621 E(ANGL)=1761.364 | | E(DIHE)=1109.014 E(IMPR)=188.880 E(VDW )=815.068 E(ELEC)=-24167.363 | | E(HARM)=1554.259 E(CDIH)=13.102 E(NCS )=0.000 E(NOE )=58.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=865.954 E(kin)=324.809 temperature=14.799 | | Etotal =629.420 grad(E)=1.200 E(BOND)=149.197 E(ANGL)=115.461 | | E(DIHE)=6.537 E(IMPR)=14.882 E(VDW )=59.283 E(ELEC)=163.414 | | E(HARM)=314.516 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=6.320 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45155 4.07590 -12.72366 velocity [A/ps] : 0.02677 -0.01694 -0.04403 ang. mom. [amu A/ps] : 89346.31106-148620.43241 -2028.60105 kin. ener. [Kcal/mol] : 1.29443 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45155 4.07590 -12.72366 velocity [A/ps] : -0.03491 -0.01539 0.01378 ang. mom. [amu A/ps] :-117819.18991 203313.22713-474041.67182 kin. ener. [Kcal/mol] : 0.72405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45155 4.07590 -12.72366 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)=-9067.024 E(kin)=8815.190 temperature=401.648 | | Etotal =-17882.214 grad(E)=27.547 E(BOND)=2365.567 E(ANGL)=1732.184 | | E(DIHE)=1110.475 E(IMPR)=186.421 E(VDW )=812.519 E(ELEC)=-24160.351 | | E(HARM)=0.000 E(CDIH)=14.773 E(NCS )=0.000 E(NOE )=56.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4707.688 E(kin)=8591.225 temperature=391.444 | | Etotal =-13298.914 grad(E)=34.511 E(BOND)=3341.018 E(ANGL)=2434.102 | | E(DIHE)=1116.138 E(IMPR)=239.950 E(VDW )=608.048 E(ELEC)=-23438.574 | | E(HARM)=2315.304 E(CDIH)=11.706 E(NCS )=0.000 E(NOE )=73.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6558.361 E(kin)=8063.010 temperature=367.377 | | Etotal =-14621.371 grad(E)=32.608 E(BOND)=3003.470 E(ANGL)=2210.350 | | E(DIHE)=1116.424 E(IMPR)=210.747 E(VDW )=754.272 E(ELEC)=-23812.697 | | E(HARM)=1804.364 E(CDIH)=15.847 E(NCS )=0.000 E(NOE )=75.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1469.910 E(kin)=360.417 temperature=16.422 | | Etotal =1302.819 grad(E)=1.618 E(BOND)=227.879 E(ANGL)=197.228 | | E(DIHE)=4.242 E(IMPR)=22.456 E(VDW )=120.716 E(ELEC)=259.035 | | E(HARM)=775.216 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=7.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4808.246 E(kin)=8848.677 temperature=403.174 | | Etotal =-13656.922 grad(E)=34.722 E(BOND)=3269.668 E(ANGL)=2485.682 | | E(DIHE)=1127.095 E(IMPR)=225.513 E(VDW )=925.759 E(ELEC)=-23847.640 | | E(HARM)=2063.289 E(CDIH)=19.845 E(NCS )=0.000 E(NOE )=73.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4748.596 E(kin)=8804.046 temperature=401.141 | | Etotal =-13552.642 grad(E)=34.381 E(BOND)=3274.083 E(ANGL)=2394.737 | | E(DIHE)=1124.944 E(IMPR)=234.841 E(VDW )=738.359 E(ELEC)=-23503.989 | | E(HARM)=2097.014 E(CDIH)=18.948 E(NCS )=0.000 E(NOE )=68.422 | | 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)=51.986 E(kin)=86.965 temperature=3.962 | | Etotal =98.595 grad(E)=0.424 E(BOND)=84.864 E(ANGL)=71.152 | | E(DIHE)=4.223 E(IMPR)=7.588 E(VDW )=89.792 E(ELEC)=131.879 | | E(HARM)=65.357 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=4.433 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5653.479 E(kin)=8433.528 temperature=384.259 | | Etotal =-14087.006 grad(E)=33.494 E(BOND)=3138.777 E(ANGL)=2302.543 | | E(DIHE)=1120.684 E(IMPR)=222.794 E(VDW )=746.315 E(ELEC)=-23658.343 | | E(HARM)=1950.689 E(CDIH)=17.397 E(NCS )=0.000 E(NOE )=72.137 | | 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 100 steps ----------------------- | E(kin)+E(total)=1378.579 E(kin)=453.889 temperature=20.681 | | Etotal =1067.275 grad(E)=1.478 E(BOND)=218.800 E(ANGL)=174.586 | | E(DIHE)=6.005 E(IMPR)=20.641 E(VDW )=106.681 E(ELEC)=257.042 | | E(HARM)=569.233 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=7.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4871.989 E(kin)=8683.284 temperature=395.638 | | Etotal =-13555.274 grad(E)=34.389 E(BOND)=3250.284 E(ANGL)=2386.315 | | E(DIHE)=1131.193 E(IMPR)=201.729 E(VDW )=801.254 E(ELEC)=-23537.934 | | E(HARM)=2123.114 E(CDIH)=14.725 E(NCS )=0.000 E(NOE )=74.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4929.484 E(kin)=8783.777 temperature=400.217 | | Etotal =-13713.262 grad(E)=34.197 E(BOND)=3247.206 E(ANGL)=2359.359 | | E(DIHE)=1132.296 E(IMPR)=213.931 E(VDW )=844.563 E(ELEC)=-23670.877 | | E(HARM)=2067.004 E(CDIH)=17.106 E(NCS )=0.000 E(NOE )=76.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.856 E(kin)=99.552 temperature=4.536 | | Etotal =100.538 grad(E)=0.489 E(BOND)=78.041 E(ANGL)=50.727 | | E(DIHE)=2.505 E(IMPR)=7.278 E(VDW )=51.065 E(ELEC)=82.183 | | E(HARM)=21.683 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=5.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5412.147 E(kin)=8550.278 temperature=389.578 | | Etotal =-13962.425 grad(E)=33.729 E(BOND)=3174.920 E(ANGL)=2321.482 | | E(DIHE)=1124.554 E(IMPR)=219.840 E(VDW )=779.064 E(ELEC)=-23662.521 | | E(HARM)=1989.461 E(CDIH)=17.300 E(NCS )=0.000 E(NOE )=73.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1176.458 E(kin)=409.766 temperature=18.670 | | Etotal =890.951 grad(E)=1.283 E(BOND)=191.202 E(ANGL)=147.971 | | E(DIHE)=7.490 E(IMPR)=17.865 E(VDW )=102.963 E(ELEC)=215.252 | | E(HARM)=468.168 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=7.043 | | 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 782526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5021.497 E(kin)=8929.077 temperature=406.837 | | Etotal =-13950.574 grad(E)=33.552 E(BOND)=3112.368 E(ANGL)=2305.571 | | E(DIHE)=1127.462 E(IMPR)=200.290 E(VDW )=776.366 E(ELEC)=-23543.562 | | E(HARM)=1967.530 E(CDIH)=16.785 E(NCS )=0.000 E(NOE )=86.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4901.095 E(kin)=8809.203 temperature=401.376 | | Etotal =-13710.299 grad(E)=34.208 E(BOND)=3241.232 E(ANGL)=2357.646 | | E(DIHE)=1129.998 E(IMPR)=203.665 E(VDW )=737.097 E(ELEC)=-23541.458 | | E(HARM)=2068.724 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=76.149 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.981 E(kin)=67.899 temperature=3.094 | | Etotal =100.017 grad(E)=0.371 E(BOND)=73.115 E(ANGL)=47.751 | | E(DIHE)=3.842 E(IMPR)=3.885 E(VDW )=29.864 E(ELEC)=44.855 | | E(HARM)=43.807 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=5.035 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5284.384 E(kin)=8615.009 temperature=392.527 | | Etotal =-13899.393 grad(E)=33.849 E(BOND)=3191.498 E(ANGL)=2330.523 | | E(DIHE)=1125.915 E(IMPR)=215.796 E(VDW )=768.573 E(ELEC)=-23632.255 | | E(HARM)=2009.277 E(CDIH)=17.137 E(NCS )=0.000 E(NOE )=74.144 | | 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 200 steps ----------------------- | E(kin)+E(total)=1042.987 E(kin)=373.703 temperature=17.027 | | Etotal =780.875 grad(E)=1.146 E(BOND)=171.987 E(ANGL)=131.289 | | E(DIHE)=7.164 E(IMPR)=17.094 E(VDW )=92.218 E(ELEC)=194.939 | | E(HARM)=407.484 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=6.699 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45183 4.07446 -12.72558 velocity [A/ps] : -0.04037 0.04405 0.03770 ang. mom. [amu A/ps] : 20548.27600 184226.36778-359733.64397 kin. ener. [Kcal/mol] : 2.19597 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45183 4.07446 -12.72558 velocity [A/ps] : -0.01029 -0.00556 0.04563 ang. mom. [amu A/ps] :-307948.44528-541379.62730 -53820.12022 kin. ener. [Kcal/mol] : 0.97621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45183 4.07446 -12.72558 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)=-4896.747 E(kin)=11021.357 temperature=502.168 | | Etotal =-15918.104 grad(E)=33.028 E(BOND)=3112.368 E(ANGL)=2305.571 | | E(DIHE)=1127.462 E(IMPR)=200.290 E(VDW )=776.366 E(ELEC)=-23543.562 | | E(HARM)=0.000 E(CDIH)=16.785 E(NCS )=0.000 E(NOE )=86.617 | | 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 783177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-169.612 E(kin)=10636.054 temperature=484.613 | | Etotal =-10805.666 grad(E)=39.322 E(BOND)=4165.036 E(ANGL)=2996.765 | | E(DIHE)=1131.648 E(IMPR)=237.143 E(VDW )=622.772 E(ELEC)=-22938.254 | | E(HARM)=2847.298 E(CDIH)=17.412 E(NCS )=0.000 E(NOE )=114.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2250.287 E(kin)=10192.169 temperature=464.388 | | Etotal =-12442.456 grad(E)=37.235 E(BOND)=3756.396 E(ANGL)=2791.980 | | E(DIHE)=1126.221 E(IMPR)=210.531 E(VDW )=738.997 E(ELEC)=-23338.689 | | E(HARM)=2147.842 E(CDIH)=24.489 E(NCS )=0.000 E(NOE )=99.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1595.844 E(kin)=366.229 temperature=16.687 | | Etotal =1451.746 grad(E)=1.538 E(BOND)=267.380 E(ANGL)=186.272 | | E(DIHE)=3.299 E(IMPR)=19.292 E(VDW )=103.074 E(ELEC)=224.303 | | E(HARM)=944.836 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=5.339 | | 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 783553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-282.962 E(kin)=10921.717 temperature=497.629 | | Etotal =-11204.679 grad(E)=39.268 E(BOND)=4047.888 E(ANGL)=3099.607 | | E(DIHE)=1124.726 E(IMPR)=234.972 E(VDW )=767.706 E(ELEC)=-23121.048 | | E(HARM)=2526.538 E(CDIH)=36.470 E(NCS )=0.000 E(NOE )=78.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-220.867 E(kin)=11000.631 temperature=501.224 | | Etotal =-11221.498 grad(E)=39.020 E(BOND)=4053.140 E(ANGL)=3041.244 | | E(DIHE)=1133.632 E(IMPR)=245.294 E(VDW )=645.924 E(ELEC)=-22979.049 | | E(HARM)=2524.845 E(CDIH)=24.008 E(NCS )=0.000 E(NOE )=89.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.086 E(kin)=119.084 temperature=5.426 | | Etotal =147.393 grad(E)=0.354 E(BOND)=90.529 E(ANGL)=56.386 | | E(DIHE)=5.524 E(IMPR)=9.144 E(VDW )=49.261 E(ELEC)=64.391 | | E(HARM)=105.241 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=10.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1235.577 E(kin)=10596.400 temperature=482.806 | | Etotal =-11831.977 grad(E)=38.127 E(BOND)=3904.768 E(ANGL)=2916.612 | | E(DIHE)=1129.927 E(IMPR)=227.912 E(VDW )=692.460 E(ELEC)=-23158.869 | | E(HARM)=2336.344 E(CDIH)=24.249 E(NCS )=0.000 E(NOE )=94.620 | | 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 100 steps ----------------------- | E(kin)+E(total)=1519.450 E(kin)=487.396 temperature=22.207 | | Etotal =1198.887 grad(E)=1.429 E(BOND)=248.713 E(ANGL)=185.665 | | E(DIHE)=5.868 E(IMPR)=23.022 E(VDW )=93.226 E(ELEC)=244.058 | | E(HARM)=698.160 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=9.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-380.053 E(kin)=10895.958 temperature=496.455 | | Etotal =-11276.012 grad(E)=38.953 E(BOND)=4058.496 E(ANGL)=3017.027 | | E(DIHE)=1123.726 E(IMPR)=226.722 E(VDW )=778.593 E(ELEC)=-23057.211 | | E(HARM)=2474.830 E(CDIH)=22.475 E(NCS )=0.000 E(NOE )=79.332 | | 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)=-349.713 E(kin)=10989.296 temperature=500.708 | | Etotal =-11339.009 grad(E)=38.832 E(BOND)=4025.405 E(ANGL)=2988.834 | | E(DIHE)=1122.038 E(IMPR)=236.103 E(VDW )=803.166 E(ELEC)=-23096.293 | | E(HARM)=2467.323 E(CDIH)=27.468 E(NCS )=0.000 E(NOE )=86.947 | | 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)=32.234 E(kin)=80.559 temperature=3.671 | | Etotal =79.187 grad(E)=0.367 E(BOND)=68.915 E(ANGL)=56.171 | | E(DIHE)=2.863 E(IMPR)=5.055 E(VDW )=26.808 E(ELEC)=58.620 | | E(HARM)=19.165 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=11.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-940.289 E(kin)=10727.365 temperature=488.773 | | Etotal =-11667.655 grad(E)=38.362 E(BOND)=3944.980 E(ANGL)=2940.686 | | E(DIHE)=1127.297 E(IMPR)=230.643 E(VDW )=729.362 E(ELEC)=-23138.010 | | E(HARM)=2380.004 E(CDIH)=25.322 E(NCS )=0.000 E(NOE )=92.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1309.156 E(kin)=441.404 temperature=20.112 | | Etotal =1007.132 grad(E)=1.232 E(BOND)=214.606 E(ANGL)=158.719 | | E(DIHE)=6.286 E(IMPR)=19.410 E(VDW )=93.579 E(ELEC)=204.267 | | E(HARM)=573.486 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=10.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-480.650 E(kin)=11266.423 temperature=513.334 | | Etotal =-11747.073 grad(E)=37.900 E(BOND)=3975.794 E(ANGL)=2842.570 | | E(DIHE)=1129.763 E(IMPR)=226.637 E(VDW )=709.256 E(ELEC)=-23071.190 | | E(HARM)=2341.582 E(CDIH)=18.708 E(NCS )=0.000 E(NOE )=79.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-367.791 E(kin)=10997.869 temperature=501.098 | | Etotal =-11365.661 grad(E)=38.830 E(BOND)=4022.507 E(ANGL)=2998.642 | | E(DIHE)=1134.170 E(IMPR)=227.148 E(VDW )=703.621 E(ELEC)=-23067.068 | | E(HARM)=2503.401 E(CDIH)=22.522 E(NCS )=0.000 E(NOE )=89.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.806 E(kin)=91.810 temperature=4.183 | | Etotal =110.553 grad(E)=0.434 E(BOND)=80.992 E(ANGL)=54.040 | | E(DIHE)=8.228 E(IMPR)=8.863 E(VDW )=52.363 E(ELEC)=55.805 | | E(HARM)=59.058 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=7.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-797.165 E(kin)=10794.991 temperature=491.854 | | Etotal =-11592.156 grad(E)=38.479 E(BOND)=3964.362 E(ANGL)=2955.175 | | E(DIHE)=1129.015 E(IMPR)=229.769 E(VDW )=722.927 E(ELEC)=-23120.275 | | E(HARM)=2410.853 E(CDIH)=24.622 E(NCS )=0.000 E(NOE )=91.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1160.650 E(kin)=402.436 temperature=18.336 | | Etotal =883.681 grad(E)=1.107 E(BOND)=193.155 E(ANGL)=142.316 | | E(DIHE)=7.445 E(IMPR)=17.450 E(VDW )=85.893 E(ELEC)=181.703 | | E(HARM)=500.392 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=10.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.01000 -0.06288 0.05114 ang. mom. [amu A/ps] : -93480.74594-136767.02010 -31752.87832 kin. ener. [Kcal/mol] : 2.93388 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7363 SELRPN: 0 atoms have been selected out of 7363 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.02850 0.00038 0.03313 ang. mom. [amu A/ps] :-399236.01547 291016.02075 477814.91599 kin. ener. [Kcal/mol] : 0.84035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20887 exclusions, 7575 interactions(1-4) and 13312 GB exclusions NBONDS: found 783276 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)=-871.080 E(kin)=10958.050 temperature=499.284 | | Etotal =-11829.130 grad(E)=37.410 E(BOND)=3975.794 E(ANGL)=2842.570 | | E(DIHE)=3389.288 E(IMPR)=226.637 E(VDW )=709.256 E(ELEC)=-23071.190 | | E(HARM)=0.000 E(CDIH)=18.708 E(NCS )=0.000 E(NOE )=79.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-406.150 E(kin)=11066.719 temperature=504.235 | | Etotal =-11472.869 grad(E)=37.574 E(BOND)=3851.147 E(ANGL)=3180.805 | | E(DIHE)=2967.572 E(IMPR)=265.260 E(VDW )=549.307 E(ELEC)=-22432.598 | | E(HARM)=0.000 E(CDIH)=39.960 E(NCS )=0.000 E(NOE )=105.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-552.816 E(kin)=10919.049 temperature=497.507 | | Etotal =-11471.865 grad(E)=37.566 E(BOND)=3853.514 E(ANGL)=3152.591 | | E(DIHE)=3150.247 E(IMPR)=259.038 E(VDW )=794.819 E(ELEC)=-22804.775 | | E(HARM)=0.000 E(CDIH)=28.943 E(NCS )=0.000 E(NOE )=93.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.718 E(kin)=123.617 temperature=5.632 | | Etotal =208.799 grad(E)=0.365 E(BOND)=83.917 E(ANGL)=124.578 | | E(DIHE)=121.008 E(IMPR)=10.327 E(VDW )=97.547 E(ELEC)=216.855 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=9.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-863.228 E(kin)=10879.623 temperature=495.711 | | Etotal =-11742.851 grad(E)=37.915 E(BOND)=3803.337 E(ANGL)=3349.163 | | E(DIHE)=2792.675 E(IMPR)=297.864 E(VDW )=352.120 E(ELEC)=-22475.198 | | E(HARM)=0.000 E(CDIH)=32.269 E(NCS )=0.000 E(NOE )=104.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-693.273 E(kin)=11027.875 temperature=502.465 | | Etotal =-11721.148 grad(E)=37.472 E(BOND)=3805.108 E(ANGL)=3258.339 | | E(DIHE)=2847.591 E(IMPR)=286.885 E(VDW )=303.778 E(ELEC)=-22375.320 | | E(HARM)=0.000 E(CDIH)=28.392 E(NCS )=0.000 E(NOE )=124.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.043 E(kin)=100.929 temperature=4.599 | | Etotal =147.756 grad(E)=0.469 E(BOND)=79.891 E(ANGL)=71.036 | | E(DIHE)=48.724 E(IMPR)=11.386 E(VDW )=66.273 E(ELEC)=91.679 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-623.045 E(kin)=10973.462 temperature=499.986 | | Etotal =-11596.507 grad(E)=37.519 E(BOND)=3829.311 E(ANGL)=3205.465 | | E(DIHE)=2998.919 E(IMPR)=272.962 E(VDW )=549.299 E(ELEC)=-22590.047 | | E(HARM)=0.000 E(CDIH)=28.667 E(NCS )=0.000 E(NOE )=108.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.278 E(kin)=125.278 temperature=5.708 | | Etotal =219.659 grad(E)=0.423 E(BOND)=85.429 E(ANGL)=114.361 | | E(DIHE)=177.225 E(IMPR)=17.664 E(VDW )=259.295 E(ELEC)=271.704 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=17.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-887.954 E(kin)=11018.487 temperature=502.038 | | Etotal =-11906.441 grad(E)=37.940 E(BOND)=3815.132 E(ANGL)=3395.339 | | E(DIHE)=2780.098 E(IMPR)=321.374 E(VDW )=512.210 E(ELEC)=-22871.929 | | E(HARM)=0.000 E(CDIH)=21.684 E(NCS )=0.000 E(NOE )=119.651 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-838.922 E(kin)=10983.163 temperature=500.428 | | Etotal =-11822.085 grad(E)=37.391 E(BOND)=3795.310 E(ANGL)=3332.228 | | E(DIHE)=2787.453 E(IMPR)=309.182 E(VDW )=462.752 E(ELEC)=-22657.250 | | E(HARM)=0.000 E(CDIH)=27.879 E(NCS )=0.000 E(NOE )=120.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.413 E(kin)=99.184 temperature=4.519 | | Etotal =110.284 grad(E)=0.545 E(BOND)=70.862 E(ANGL)=75.989 | | E(DIHE)=10.692 E(IMPR)=11.809 E(VDW )=47.121 E(ELEC)=112.769 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=8.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-695.004 E(kin)=10976.696 temperature=500.134 | | Etotal =-11671.700 grad(E)=37.476 E(BOND)=3817.978 E(ANGL)=3247.719 | | E(DIHE)=2928.430 E(IMPR)=285.035 E(VDW )=520.450 E(ELEC)=-22612.448 | | E(HARM)=0.000 E(CDIH)=28.404 E(NCS )=0.000 E(NOE )=112.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.873 E(kin)=117.317 temperature=5.345 | | Etotal =218.011 grad(E)=0.471 E(BOND)=82.439 E(ANGL)=119.225 | | E(DIHE)=175.825 E(IMPR)=23.367 E(VDW )=217.318 E(ELEC)=233.363 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=16.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1414.639 E(kin)=10933.152 temperature=498.149 | | Etotal =-12347.791 grad(E)=37.078 E(BOND)=3778.306 E(ANGL)=3298.724 | | E(DIHE)=2761.256 E(IMPR)=317.204 E(VDW )=520.158 E(ELEC)=-23195.342 | | E(HARM)=0.000 E(CDIH)=38.828 E(NCS )=0.000 E(NOE )=133.073 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1142.706 E(kin)=11034.647 temperature=502.774 | | Etotal =-12177.352 grad(E)=37.158 E(BOND)=3748.505 E(ANGL)=3294.638 | | E(DIHE)=2762.831 E(IMPR)=312.775 E(VDW )=514.318 E(ELEC)=-22982.399 | | E(HARM)=0.000 E(CDIH)=32.165 E(NCS )=0.000 E(NOE )=139.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.224 E(kin)=90.369 temperature=4.117 | | Etotal =177.937 grad(E)=0.470 E(BOND)=75.070 E(ANGL)=75.378 | | E(DIHE)=11.737 E(IMPR)=5.899 E(VDW )=11.663 E(ELEC)=104.082 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=10.905 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-806.929 E(kin)=10991.183 temperature=500.794 | | Etotal =-11798.113 grad(E)=37.397 E(BOND)=3800.610 E(ANGL)=3259.449 | | E(DIHE)=2887.030 E(IMPR)=291.970 E(VDW )=518.917 E(ELEC)=-22704.936 | | E(HARM)=0.000 E(CDIH)=29.345 E(NCS )=0.000 E(NOE )=119.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.232 E(kin)=113.990 temperature=5.194 | | Etotal =302.494 grad(E)=0.490 E(BOND)=86.087 E(ANGL)=111.777 | | E(DIHE)=168.411 E(IMPR)=23.717 E(VDW )=188.312 E(ELEC)=263.085 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=19.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1565.059 E(kin)=11038.172 temperature=502.935 | | Etotal =-12603.231 grad(E)=36.510 E(BOND)=3719.081 E(ANGL)=3272.212 | | E(DIHE)=2738.970 E(IMPR)=329.210 E(VDW )=558.597 E(ELEC)=-23363.812 | | E(HARM)=0.000 E(CDIH)=20.005 E(NCS )=0.000 E(NOE )=122.505 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1501.426 E(kin)=10992.169 temperature=500.839 | | Etotal =-12493.595 grad(E)=36.888 E(BOND)=3713.489 E(ANGL)=3291.220 | | E(DIHE)=2742.839 E(IMPR)=327.327 E(VDW )=601.549 E(ELEC)=-23333.349 | | E(HARM)=0.000 E(CDIH)=30.048 E(NCS )=0.000 E(NOE )=133.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.880 E(kin)=63.430 temperature=2.890 | | Etotal =82.222 grad(E)=0.263 E(BOND)=73.829 E(ANGL)=59.377 | | E(DIHE)=10.340 E(IMPR)=11.422 E(VDW )=35.841 E(ELEC)=87.794 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=13.909 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-945.829 E(kin)=10991.381 temperature=500.803 | | Etotal =-11937.209 grad(E)=37.295 E(BOND)=3783.185 E(ANGL)=3265.803 | | E(DIHE)=2858.192 E(IMPR)=299.041 E(VDW )=535.443 E(ELEC)=-22830.619 | | E(HARM)=0.000 E(CDIH)=29.485 E(NCS )=0.000 E(NOE )=122.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=364.525 E(kin)=105.829 temperature=4.822 | | Etotal =389.802 grad(E)=0.498 E(BOND)=90.737 E(ANGL)=104.221 | | E(DIHE)=161.362 E(IMPR)=26.002 E(VDW )=172.391 E(ELEC)=346.550 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=18.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1792.405 E(kin)=10984.501 temperature=500.489 | | Etotal =-12776.906 grad(E)=36.804 E(BOND)=3816.501 E(ANGL)=3279.674 | | E(DIHE)=2683.766 E(IMPR)=331.458 E(VDW )=510.060 E(ELEC)=-23544.044 | | E(HARM)=0.000 E(CDIH)=25.792 E(NCS )=0.000 E(NOE )=119.888 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1673.731 E(kin)=11002.939 temperature=501.329 | | Etotal =-12676.670 grad(E)=36.739 E(BOND)=3688.860 E(ANGL)=3246.926 | | E(DIHE)=2720.854 E(IMPR)=325.881 E(VDW )=505.902 E(ELEC)=-23321.143 | | E(HARM)=0.000 E(CDIH)=27.605 E(NCS )=0.000 E(NOE )=128.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.528 E(kin)=62.977 temperature=2.869 | | Etotal =92.277 grad(E)=0.230 E(BOND)=63.567 E(ANGL)=53.511 | | E(DIHE)=20.251 E(IMPR)=8.142 E(VDW )=25.395 E(ELEC)=75.700 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1067.146 E(kin)=10993.307 temperature=500.890 | | Etotal =-12060.453 grad(E)=37.202 E(BOND)=3767.465 E(ANGL)=3262.657 | | E(DIHE)=2835.302 E(IMPR)=303.515 E(VDW )=530.520 E(ELEC)=-22912.373 | | E(HARM)=0.000 E(CDIH)=29.172 E(NCS )=0.000 E(NOE )=123.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=430.210 E(kin)=100.064 temperature=4.559 | | Etotal =451.647 grad(E)=0.508 E(BOND)=93.650 E(ANGL)=97.869 | | E(DIHE)=156.161 E(IMPR)=25.972 E(VDW )=158.096 E(ELEC)=366.680 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=17.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1984.687 E(kin)=10911.904 temperature=497.181 | | Etotal =-12896.590 grad(E)=36.902 E(BOND)=3724.102 E(ANGL)=3349.991 | | E(DIHE)=2667.387 E(IMPR)=323.172 E(VDW )=577.254 E(ELEC)=-23681.445 | | E(HARM)=0.000 E(CDIH)=25.510 E(NCS )=0.000 E(NOE )=117.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1882.671 E(kin)=10995.923 temperature=501.010 | | Etotal =-12878.594 grad(E)=36.512 E(BOND)=3658.086 E(ANGL)=3265.533 | | E(DIHE)=2676.902 E(IMPR)=331.010 E(VDW )=589.515 E(ELEC)=-23542.064 | | E(HARM)=0.000 E(CDIH)=29.332 E(NCS )=0.000 E(NOE )=113.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.159 E(kin)=71.704 temperature=3.267 | | Etotal =95.698 grad(E)=0.299 E(BOND)=73.106 E(ANGL)=38.823 | | E(DIHE)=21.359 E(IMPR)=11.239 E(VDW )=39.847 E(ELEC)=67.454 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=9.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1183.649 E(kin)=10993.681 temperature=500.907 | | Etotal =-12177.330 grad(E)=37.104 E(BOND)=3751.839 E(ANGL)=3263.068 | | E(DIHE)=2812.674 E(IMPR)=307.442 E(VDW )=538.948 E(ELEC)=-23002.329 | | E(HARM)=0.000 E(CDIH)=29.195 E(NCS )=0.000 E(NOE )=121.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=490.597 E(kin)=96.528 temperature=4.398 | | Etotal =508.050 grad(E)=0.541 E(BOND)=98.721 E(ANGL)=91.795 | | E(DIHE)=155.048 E(IMPR)=26.245 E(VDW )=148.582 E(ELEC)=405.523 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=17.108 | | 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 834278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 839490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 842307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2182.347 E(kin)=11070.643 temperature=504.414 | | Etotal =-13252.990 grad(E)=36.061 E(BOND)=3534.469 E(ANGL)=3198.339 | | E(DIHE)=2645.471 E(IMPR)=309.942 E(VDW )=542.329 E(ELEC)=-23612.572 | | E(HARM)=0.000 E(CDIH)=27.408 E(NCS )=0.000 E(NOE )=101.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2085.614 E(kin)=11000.710 temperature=501.228 | | Etotal =-13086.324 grad(E)=36.339 E(BOND)=3608.354 E(ANGL)=3225.349 | | E(DIHE)=2666.380 E(IMPR)=314.335 E(VDW )=598.432 E(ELEC)=-23649.607 | | E(HARM)=0.000 E(CDIH)=37.434 E(NCS )=0.000 E(NOE )=112.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.495 E(kin)=55.374 temperature=2.523 | | Etotal =76.017 grad(E)=0.221 E(BOND)=60.253 E(ANGL)=37.134 | | E(DIHE)=20.873 E(IMPR)=5.367 E(VDW )=42.996 E(ELEC)=61.242 | | E(HARM)=0.000 E(CDIH)=7.970 E(NCS )=0.000 E(NOE )=9.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1296.395 E(kin)=10994.559 temperature=500.947 | | Etotal =-12290.954 grad(E)=37.008 E(BOND)=3733.903 E(ANGL)=3258.353 | | E(DIHE)=2794.387 E(IMPR)=308.304 E(VDW )=546.383 E(ELEC)=-23083.238 | | E(HARM)=0.000 E(CDIH)=30.225 E(NCS )=0.000 E(NOE )=120.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=547.667 E(kin)=92.421 temperature=4.211 | | Etotal =562.980 grad(E)=0.571 E(BOND)=105.987 E(ANGL)=87.756 | | E(DIHE)=153.069 E(IMPR)=24.728 E(VDW )=141.192 E(ELEC)=436.104 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=16.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 847536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 852751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2253.167 E(kin)=10924.171 temperature=497.740 | | Etotal =-13177.339 grad(E)=36.249 E(BOND)=3590.621 E(ANGL)=3266.253 | | E(DIHE)=2718.136 E(IMPR)=312.759 E(VDW )=365.887 E(ELEC)=-23587.197 | | E(HARM)=0.000 E(CDIH)=36.557 E(NCS )=0.000 E(NOE )=119.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2268.108 E(kin)=10979.473 temperature=500.260 | | Etotal =-13247.581 grad(E)=36.137 E(BOND)=3560.636 E(ANGL)=3238.294 | | E(DIHE)=2682.446 E(IMPR)=305.008 E(VDW )=462.116 E(ELEC)=-23641.253 | | E(HARM)=0.000 E(CDIH)=33.845 E(NCS )=0.000 E(NOE )=111.328 | | 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)=27.211 E(kin)=35.465 temperature=1.616 | | Etotal =36.751 grad(E)=0.151 E(BOND)=52.872 E(ANGL)=33.867 | | E(DIHE)=23.034 E(IMPR)=8.623 E(VDW )=35.683 E(ELEC)=44.291 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=10.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1404.363 E(kin)=10992.883 temperature=500.871 | | Etotal =-12397.246 grad(E)=36.911 E(BOND)=3714.651 E(ANGL)=3256.124 | | E(DIHE)=2781.949 E(IMPR)=307.938 E(VDW )=537.020 E(ELEC)=-23145.240 | | E(HARM)=0.000 E(CDIH)=30.627 E(NCS )=0.000 E(NOE )=119.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=599.960 E(kin)=88.062 temperature=4.012 | | Etotal =610.134 grad(E)=0.606 E(BOND)=115.155 E(ANGL)=83.741 | | E(DIHE)=148.740 E(IMPR)=23.513 E(VDW )=136.246 E(ELEC)=447.243 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=16.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 858310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 861088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 864194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2428.914 E(kin)=10987.760 temperature=500.638 | | Etotal =-13416.674 grad(E)=36.087 E(BOND)=3493.662 E(ANGL)=3218.409 | | E(DIHE)=2705.773 E(IMPR)=335.057 E(VDW )=438.955 E(ELEC)=-23766.727 | | E(HARM)=0.000 E(CDIH)=28.673 E(NCS )=0.000 E(NOE )=129.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.803 E(kin)=10996.943 temperature=501.056 | | Etotal =-13321.746 grad(E)=36.082 E(BOND)=3552.306 E(ANGL)=3253.877 | | E(DIHE)=2703.466 E(IMPR)=317.315 E(VDW )=419.537 E(ELEC)=-23718.121 | | E(HARM)=0.000 E(CDIH)=29.278 E(NCS )=0.000 E(NOE )=120.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.259 E(kin)=49.457 temperature=2.253 | | Etotal =97.361 grad(E)=0.170 E(BOND)=57.330 E(ANGL)=54.612 | | E(DIHE)=9.497 E(IMPR)=8.911 E(VDW )=21.946 E(ELEC)=85.050 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1496.407 E(kin)=10993.289 temperature=500.890 | | Etotal =-12489.696 grad(E)=36.828 E(BOND)=3698.417 E(ANGL)=3255.899 | | E(DIHE)=2774.101 E(IMPR)=308.876 E(VDW )=525.272 E(ELEC)=-23202.528 | | E(HARM)=0.000 E(CDIH)=30.492 E(NCS )=0.000 E(NOE )=119.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=633.152 E(kin)=85.003 temperature=3.873 | | Etotal =642.579 grad(E)=0.629 E(BOND)=120.977 E(ANGL)=81.302 | | E(DIHE)=143.089 E(IMPR)=22.659 E(VDW )=134.153 E(ELEC)=458.568 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=15.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 872282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2502.072 E(kin)=11031.163 temperature=502.615 | | Etotal =-13533.235 grad(E)=35.526 E(BOND)=3516.952 E(ANGL)=3196.723 | | E(DIHE)=2673.226 E(IMPR)=298.978 E(VDW )=457.698 E(ELEC)=-23819.240 | | E(HARM)=0.000 E(CDIH)=36.592 E(NCS )=0.000 E(NOE )=105.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.184 E(kin)=10982.039 temperature=500.377 | | Etotal =-13447.223 grad(E)=35.889 E(BOND)=3521.945 E(ANGL)=3225.365 | | E(DIHE)=2681.113 E(IMPR)=311.248 E(VDW )=461.114 E(ELEC)=-23793.251 | | E(HARM)=0.000 E(CDIH)=31.224 E(NCS )=0.000 E(NOE )=114.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.709 E(kin)=63.175 temperature=2.878 | | Etotal =62.451 grad(E)=0.204 E(BOND)=60.270 E(ANGL)=37.673 | | E(DIHE)=10.494 E(IMPR)=10.463 E(VDW )=18.872 E(ELEC)=37.664 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=9.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1584.478 E(kin)=10992.266 temperature=500.843 | | Etotal =-12576.744 grad(E)=36.743 E(BOND)=3682.374 E(ANGL)=3253.124 | | E(DIHE)=2765.647 E(IMPR)=309.091 E(VDW )=519.439 E(ELEC)=-23256.230 | | E(HARM)=0.000 E(CDIH)=30.558 E(NCS )=0.000 E(NOE )=119.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=664.859 E(kin)=83.318 temperature=3.796 | | Etotal =671.937 grad(E)=0.660 E(BOND)=127.314 E(ANGL)=78.836 | | E(DIHE)=139.060 E(IMPR)=21.844 E(VDW )=129.358 E(ELEC)=469.186 | | E(HARM)=0.000 E(CDIH)=6.934 E(NCS )=0.000 E(NOE )=15.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 886789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2713.062 E(kin)=11110.021 temperature=506.208 | | Etotal =-13823.084 grad(E)=35.086 E(BOND)=3414.406 E(ANGL)=3166.329 | | E(DIHE)=2718.622 E(IMPR)=323.715 E(VDW )=614.311 E(ELEC)=-24200.502 | | E(HARM)=0.000 E(CDIH)=29.053 E(NCS )=0.000 E(NOE )=110.982 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2584.030 E(kin)=11001.159 temperature=501.248 | | Etotal =-13585.189 grad(E)=35.803 E(BOND)=3534.648 E(ANGL)=3209.845 | | E(DIHE)=2708.797 E(IMPR)=306.196 E(VDW )=535.487 E(ELEC)=-24020.467 | | E(HARM)=0.000 E(CDIH)=30.795 E(NCS )=0.000 E(NOE )=109.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.821 E(kin)=63.704 temperature=2.903 | | Etotal =92.652 grad(E)=0.333 E(BOND)=64.746 E(ANGL)=41.385 | | E(DIHE)=18.936 E(IMPR)=6.067 E(VDW )=37.617 E(ELEC)=89.617 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=5.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1667.774 E(kin)=10993.007 temperature=500.877 | | Etotal =-12660.781 grad(E)=36.665 E(BOND)=3670.063 E(ANGL)=3249.517 | | E(DIHE)=2760.910 E(IMPR)=308.850 E(VDW )=520.777 E(ELEC)=-23319.917 | | E(HARM)=0.000 E(CDIH)=30.578 E(NCS )=0.000 E(NOE )=118.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=694.105 E(kin)=81.900 temperature=3.732 | | Etotal =701.622 grad(E)=0.690 E(BOND)=129.902 E(ANGL)=77.350 | | E(DIHE)=134.176 E(IMPR)=21.003 E(VDW )=124.405 E(ELEC)=497.067 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=14.930 | | 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 896671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2709.000 E(kin)=11053.989 temperature=503.655 | | Etotal =-13762.989 grad(E)=35.523 E(BOND)=3501.347 E(ANGL)=3219.264 | | E(DIHE)=2690.608 E(IMPR)=290.866 E(VDW )=481.197 E(ELEC)=-24079.271 | | E(HARM)=0.000 E(CDIH)=34.931 E(NCS )=0.000 E(NOE )=98.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2756.694 E(kin)=10973.880 temperature=500.005 | | Etotal =-13730.574 grad(E)=35.647 E(BOND)=3507.499 E(ANGL)=3186.379 | | E(DIHE)=2708.782 E(IMPR)=311.481 E(VDW )=571.673 E(ELEC)=-24165.004 | | E(HARM)=0.000 E(CDIH)=32.832 E(NCS )=0.000 E(NOE )=115.784 | | 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)=50.452 E(kin)=72.843 temperature=3.319 | | Etotal =82.017 grad(E)=0.216 E(BOND)=46.802 E(ANGL)=57.830 | | E(DIHE)=10.005 E(IMPR)=6.136 E(VDW )=41.694 E(ELEC)=62.238 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1751.537 E(kin)=10991.536 temperature=500.810 | | Etotal =-12743.073 grad(E)=36.586 E(BOND)=3657.559 E(ANGL)=3244.660 | | E(DIHE)=2756.900 E(IMPR)=309.052 E(VDW )=524.692 E(ELEC)=-23384.923 | | E(HARM)=0.000 E(CDIH)=30.752 E(NCS )=0.000 E(NOE )=118.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=727.401 E(kin)=81.399 temperature=3.709 | | Etotal =732.248 grad(E)=0.719 E(BOND)=132.746 E(ANGL)=77.866 | | E(DIHE)=129.688 E(IMPR)=20.263 E(VDW )=120.846 E(ELEC)=528.279 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=14.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 906367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2680.985 E(kin)=10941.119 temperature=498.513 | | Etotal =-13622.104 grad(E)=35.615 E(BOND)=3448.192 E(ANGL)=3210.278 | | E(DIHE)=2666.727 E(IMPR)=296.330 E(VDW )=573.737 E(ELEC)=-23959.415 | | E(HARM)=0.000 E(CDIH)=31.078 E(NCS )=0.000 E(NOE )=110.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2734.673 E(kin)=10967.268 temperature=499.704 | | Etotal =-13701.941 grad(E)=35.635 E(BOND)=3515.409 E(ANGL)=3213.546 | | E(DIHE)=2668.176 E(IMPR)=301.256 E(VDW )=580.582 E(ELEC)=-24120.002 | | E(HARM)=0.000 E(CDIH)=29.399 E(NCS )=0.000 E(NOE )=109.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.071 E(kin)=69.061 temperature=3.147 | | Etotal =74.897 grad(E)=0.229 E(BOND)=55.510 E(ANGL)=49.049 | | E(DIHE)=16.837 E(IMPR)=7.989 E(VDW )=42.589 E(ELEC)=73.224 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=4.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1821.761 E(kin)=10989.803 temperature=500.731 | | Etotal =-12811.564 grad(E)=36.518 E(BOND)=3647.405 E(ANGL)=3242.438 | | E(DIHE)=2750.563 E(IMPR)=308.496 E(VDW )=528.684 E(ELEC)=-23437.429 | | E(HARM)=0.000 E(CDIH)=30.655 E(NCS )=0.000 E(NOE )=117.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=745.329 E(kin)=80.822 temperature=3.683 | | Etotal =747.844 grad(E)=0.737 E(BOND)=133.877 E(ANGL)=76.591 | | E(DIHE)=127.122 E(IMPR)=19.744 E(VDW )=117.887 E(ELEC)=543.476 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=14.184 | | 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 915940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2759.393 E(kin)=10924.160 temperature=497.740 | | Etotal =-13683.553 grad(E)=36.067 E(BOND)=3476.534 E(ANGL)=3307.983 | | E(DIHE)=2628.636 E(IMPR)=313.282 E(VDW )=410.977 E(ELEC)=-23988.111 | | E(HARM)=0.000 E(CDIH)=36.691 E(NCS )=0.000 E(NOE )=130.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2708.737 E(kin)=10985.374 temperature=500.529 | | Etotal =-13694.111 grad(E)=35.670 E(BOND)=3520.878 E(ANGL)=3243.345 | | E(DIHE)=2645.724 E(IMPR)=298.814 E(VDW )=439.710 E(ELEC)=-23978.591 | | E(HARM)=0.000 E(CDIH)=27.538 E(NCS )=0.000 E(NOE )=108.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.314 E(kin)=71.511 temperature=3.258 | | Etotal =89.104 grad(E)=0.287 E(BOND)=53.624 E(ANGL)=54.580 | | E(DIHE)=16.641 E(IMPR)=7.526 E(VDW )=63.505 E(ELEC)=75.704 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=10.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1880.893 E(kin)=10989.507 temperature=500.717 | | Etotal =-12870.400 grad(E)=36.462 E(BOND)=3638.970 E(ANGL)=3242.498 | | E(DIHE)=2743.573 E(IMPR)=307.850 E(VDW )=522.752 E(ELEC)=-23473.506 | | E(HARM)=0.000 E(CDIH)=30.447 E(NCS )=0.000 E(NOE )=117.015 | | 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 750 steps ----------------------- | E(kin)+E(total)=753.431 E(kin)=80.243 temperature=3.656 | | Etotal =755.632 grad(E)=0.747 E(BOND)=133.851 E(ANGL)=75.324 | | E(DIHE)=125.638 E(IMPR)=19.325 E(VDW )=117.185 E(ELEC)=542.475 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=14.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 923650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2748.122 E(kin)=10880.971 temperature=495.772 | | Etotal =-13629.093 grad(E)=36.281 E(BOND)=3483.500 E(ANGL)=3278.639 | | E(DIHE)=2666.908 E(IMPR)=292.579 E(VDW )=376.619 E(ELEC)=-23898.573 | | E(HARM)=0.000 E(CDIH)=42.562 E(NCS )=0.000 E(NOE )=128.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2783.547 E(kin)=10971.592 temperature=499.901 | | Etotal =-13755.139 grad(E)=35.652 E(BOND)=3508.470 E(ANGL)=3244.819 | | E(DIHE)=2654.014 E(IMPR)=307.995 E(VDW )=354.862 E(ELEC)=-23972.551 | | E(HARM)=0.000 E(CDIH)=30.143 E(NCS )=0.000 E(NOE )=117.107 | | 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)=30.465 E(kin)=60.783 temperature=2.769 | | Etotal =68.950 grad(E)=0.328 E(BOND)=36.907 E(ANGL)=50.431 | | E(DIHE)=13.270 E(IMPR)=5.938 E(VDW )=31.666 E(ELEC)=62.801 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=8.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1937.309 E(kin)=10988.388 temperature=500.666 | | Etotal =-12925.696 grad(E)=36.411 E(BOND)=3630.814 E(ANGL)=3242.643 | | E(DIHE)=2737.976 E(IMPR)=307.859 E(VDW )=512.259 E(ELEC)=-23504.697 | | E(HARM)=0.000 E(CDIH)=30.428 E(NCS )=0.000 E(NOE )=117.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=761.564 E(kin)=79.285 temperature=3.612 | | Etotal =762.533 grad(E)=0.754 E(BOND)=133.713 E(ANGL)=74.016 | | E(DIHE)=123.610 E(IMPR)=18.770 E(VDW )=120.782 E(ELEC)=539.190 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=13.867 | | 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 929485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2847.436 E(kin)=10940.850 temperature=498.500 | | Etotal =-13788.285 grad(E)=36.053 E(BOND)=3555.078 E(ANGL)=3109.719 | | E(DIHE)=2702.904 E(IMPR)=296.427 E(VDW )=326.670 E(ELEC)=-23926.334 | | E(HARM)=0.000 E(CDIH)=38.066 E(NCS )=0.000 E(NOE )=109.185 | | 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)=-2807.380 E(kin)=10988.124 temperature=500.654 | | Etotal =-13795.504 grad(E)=35.722 E(BOND)=3503.362 E(ANGL)=3162.246 | | E(DIHE)=2694.328 E(IMPR)=299.420 E(VDW )=411.685 E(ELEC)=-24001.714 | | E(HARM)=0.000 E(CDIH)=31.660 E(NCS )=0.000 E(NOE )=103.509 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.226 E(kin)=61.477 temperature=2.801 | | Etotal =76.515 grad(E)=0.348 E(BOND)=54.985 E(ANGL)=48.789 | | E(DIHE)=12.533 E(IMPR)=5.265 E(VDW )=39.966 E(ELEC)=82.963 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=10.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1988.489 E(kin)=10988.372 temperature=500.666 | | Etotal =-12976.861 grad(E)=36.371 E(BOND)=3623.316 E(ANGL)=3237.914 | | E(DIHE)=2735.408 E(IMPR)=307.363 E(VDW )=506.343 E(ELEC)=-23533.933 | | E(HARM)=0.000 E(CDIH)=30.501 E(NCS )=0.000 E(NOE )=116.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=766.746 E(kin)=78.350 temperature=3.570 | | Etotal =767.778 grad(E)=0.754 E(BOND)=133.809 E(ANGL)=75.193 | | E(DIHE)=120.396 E(IMPR)=18.362 E(VDW )=119.934 E(ELEC)=536.382 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=14.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 936328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2744.115 E(kin)=11040.091 temperature=503.022 | | Etotal =-13784.207 grad(E)=35.720 E(BOND)=3520.187 E(ANGL)=3180.065 | | E(DIHE)=2648.716 E(IMPR)=312.589 E(VDW )=319.176 E(ELEC)=-23872.977 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=86.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2780.361 E(kin)=10960.769 temperature=499.408 | | Etotal =-13741.130 grad(E)=35.876 E(BOND)=3526.977 E(ANGL)=3205.488 | | E(DIHE)=2682.195 E(IMPR)=306.120 E(VDW )=318.560 E(ELEC)=-23908.878 | | E(HARM)=0.000 E(CDIH)=26.668 E(NCS )=0.000 E(NOE )=101.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.683 E(kin)=48.430 temperature=2.207 | | Etotal =68.401 grad(E)=0.268 E(BOND)=41.044 E(ANGL)=56.812 | | E(DIHE)=13.404 E(IMPR)=5.045 E(VDW )=41.343 E(ELEC)=59.809 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=8.138 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2032.482 E(kin)=10986.839 temperature=500.596 | | Etotal =-13019.321 grad(E)=36.343 E(BOND)=3617.964 E(ANGL)=3236.113 | | E(DIHE)=2732.452 E(IMPR)=307.294 E(VDW )=495.911 E(ELEC)=-23554.763 | | E(HARM)=0.000 E(CDIH)=30.288 E(NCS )=0.000 E(NOE )=115.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=767.011 E(kin)=77.253 temperature=3.520 | | Etotal =766.578 grad(E)=0.744 E(BOND)=132.252 E(ANGL)=74.661 | | E(DIHE)=117.680 E(IMPR)=17.887 E(VDW )=124.620 E(ELEC)=528.485 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=14.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2879.735 E(kin)=10996.700 temperature=501.045 | | Etotal =-13876.435 grad(E)=35.753 E(BOND)=3514.810 E(ANGL)=3174.021 | | E(DIHE)=2632.705 E(IMPR)=300.482 E(VDW )=291.345 E(ELEC)=-23940.208 | | E(HARM)=0.000 E(CDIH)=31.182 E(NCS )=0.000 E(NOE )=119.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2807.424 E(kin)=10990.280 temperature=500.752 | | Etotal =-13797.704 grad(E)=35.875 E(BOND)=3517.724 E(ANGL)=3234.976 | | E(DIHE)=2650.852 E(IMPR)=309.338 E(VDW )=277.786 E(ELEC)=-23919.788 | | E(HARM)=0.000 E(CDIH)=28.702 E(NCS )=0.000 E(NOE )=102.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.537 E(kin)=50.148 temperature=2.285 | | Etotal =64.468 grad(E)=0.187 E(BOND)=44.374 E(ANGL)=45.501 | | E(DIHE)=6.001 E(IMPR)=6.353 E(VDW )=18.758 E(ELEC)=59.060 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=8.258 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2073.268 E(kin)=10987.020 temperature=500.604 | | Etotal =-13060.288 grad(E)=36.319 E(BOND)=3612.689 E(ANGL)=3236.053 | | E(DIHE)=2728.157 E(IMPR)=307.401 E(VDW )=484.430 E(ELEC)=-23573.975 | | E(HARM)=0.000 E(CDIH)=30.204 E(NCS )=0.000 E(NOE )=114.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=766.408 E(kin)=76.071 temperature=3.466 | | Etotal =766.252 grad(E)=0.733 E(BOND)=131.052 E(ANGL)=73.416 | | E(DIHE)=115.990 E(IMPR)=17.477 E(VDW )=130.781 E(ELEC)=520.984 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=14.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2932.372 E(kin)=10978.267 temperature=500.205 | | Etotal =-13910.640 grad(E)=35.790 E(BOND)=3500.378 E(ANGL)=3230.524 | | E(DIHE)=2661.991 E(IMPR)=297.666 E(VDW )=382.971 E(ELEC)=-24121.250 | | E(HARM)=0.000 E(CDIH)=26.724 E(NCS )=0.000 E(NOE )=110.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2884.848 E(kin)=10979.932 temperature=500.281 | | Etotal =-13864.780 grad(E)=35.822 E(BOND)=3518.066 E(ANGL)=3198.232 | | E(DIHE)=2640.801 E(IMPR)=302.366 E(VDW )=372.705 E(ELEC)=-24043.857 | | E(HARM)=0.000 E(CDIH)=28.335 E(NCS )=0.000 E(NOE )=118.572 | | 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)=26.079 E(kin)=61.221 temperature=2.789 | | Etotal =66.657 grad(E)=0.262 E(BOND)=60.604 E(ANGL)=42.608 | | E(DIHE)=16.143 E(IMPR)=7.952 E(VDW )=82.833 E(ELEC)=83.484 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=7.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2113.847 E(kin)=10986.665 temperature=500.588 | | Etotal =-13100.513 grad(E)=36.294 E(BOND)=3607.957 E(ANGL)=3234.162 | | E(DIHE)=2723.790 E(IMPR)=307.149 E(VDW )=478.844 E(ELEC)=-23597.469 | | E(HARM)=0.000 E(CDIH)=30.111 E(NCS )=0.000 E(NOE )=114.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=767.680 E(kin)=75.414 temperature=3.436 | | Etotal =767.300 grad(E)=0.725 E(BOND)=130.096 E(ANGL)=72.658 | | E(DIHE)=114.701 E(IMPR)=17.162 E(VDW )=131.090 E(ELEC)=518.352 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=13.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3122.617 E(kin)=10858.816 temperature=494.763 | | Etotal =-13981.433 grad(E)=36.320 E(BOND)=3552.499 E(ANGL)=3234.919 | | E(DIHE)=2598.140 E(IMPR)=310.290 E(VDW )=402.528 E(ELEC)=-24207.866 | | E(HARM)=0.000 E(CDIH)=31.349 E(NCS )=0.000 E(NOE )=96.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3032.865 E(kin)=10998.008 temperature=501.105 | | Etotal =-14030.873 grad(E)=35.721 E(BOND)=3509.610 E(ANGL)=3188.951 | | E(DIHE)=2646.749 E(IMPR)=304.101 E(VDW )=339.137 E(ELEC)=-24163.843 | | E(HARM)=0.000 E(CDIH)=26.781 E(NCS )=0.000 E(NOE )=117.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.824 E(kin)=76.045 temperature=3.465 | | Etotal =109.985 grad(E)=0.338 E(BOND)=71.311 E(ANGL)=40.015 | | E(DIHE)=24.359 E(IMPR)=10.344 E(VDW )=32.511 E(ELEC)=66.359 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=13.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2157.610 E(kin)=10987.206 temperature=500.612 | | Etotal =-13144.816 grad(E)=36.266 E(BOND)=3603.274 E(ANGL)=3232.009 | | E(DIHE)=2720.121 E(IMPR)=307.004 E(VDW )=472.191 E(ELEC)=-23624.439 | | E(HARM)=0.000 E(CDIH)=29.952 E(NCS )=0.000 E(NOE )=115.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=774.537 E(kin)=75.483 temperature=3.439 | | Etotal =774.948 grad(E)=0.722 E(BOND)=129.614 E(ANGL)=72.089 | | E(DIHE)=113.258 E(IMPR)=16.912 E(VDW )=131.536 E(ELEC)=520.242 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=13.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2977.595 E(kin)=10905.102 temperature=496.871 | | Etotal =-13882.697 grad(E)=35.937 E(BOND)=3532.084 E(ANGL)=3277.788 | | E(DIHE)=2654.454 E(IMPR)=297.637 E(VDW )=220.787 E(ELEC)=-24004.444 | | E(HARM)=0.000 E(CDIH)=31.822 E(NCS )=0.000 E(NOE )=107.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3089.442 E(kin)=10954.203 temperature=499.109 | | Etotal =-14043.645 grad(E)=35.721 E(BOND)=3492.762 E(ANGL)=3187.562 | | E(DIHE)=2627.418 E(IMPR)=294.988 E(VDW )=360.485 E(ELEC)=-24152.545 | | E(HARM)=0.000 E(CDIH)=28.872 E(NCS )=0.000 E(NOE )=116.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.447 E(kin)=70.671 temperature=3.220 | | Etotal =96.819 grad(E)=0.252 E(BOND)=54.867 E(ANGL)=57.998 | | E(DIHE)=23.203 E(IMPR)=6.357 E(VDW )=75.647 E(ELEC)=102.156 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=12.309 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2199.966 E(kin)=10985.705 temperature=500.544 | | Etotal =-13185.672 grad(E)=36.242 E(BOND)=3598.251 E(ANGL)=3229.989 | | E(DIHE)=2715.907 E(IMPR)=306.458 E(VDW )=467.114 E(ELEC)=-23648.444 | | E(HARM)=0.000 E(CDIH)=29.903 E(NCS )=0.000 E(NOE )=115.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=781.332 E(kin)=75.584 temperature=3.444 | | Etotal =780.209 grad(E)=0.716 E(BOND)=129.239 E(ANGL)=72.105 | | E(DIHE)=112.435 E(IMPR)=16.767 E(VDW )=131.593 E(ELEC)=520.504 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=13.898 | | 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 951787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2857.707 E(kin)=10943.031 temperature=498.600 | | Etotal =-13800.737 grad(E)=35.674 E(BOND)=3541.332 E(ANGL)=3234.640 | | E(DIHE)=2668.874 E(IMPR)=287.887 E(VDW )=146.204 E(ELEC)=-23811.959 | | E(HARM)=0.000 E(CDIH)=20.458 E(NCS )=0.000 E(NOE )=111.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2917.894 E(kin)=10959.621 temperature=499.356 | | Etotal =-13877.515 grad(E)=35.756 E(BOND)=3502.397 E(ANGL)=3226.782 | | E(DIHE)=2668.208 E(IMPR)=302.040 E(VDW )=200.406 E(ELEC)=-23916.444 | | E(HARM)=0.000 E(CDIH)=26.041 E(NCS )=0.000 E(NOE )=113.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.654 E(kin)=52.026 temperature=2.370 | | Etotal =57.649 grad(E)=0.182 E(BOND)=57.527 E(ANGL)=33.984 | | E(DIHE)=6.098 E(IMPR)=7.514 E(VDW )=60.076 E(ELEC)=106.203 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=9.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2231.180 E(kin)=10984.571 temperature=500.492 | | Etotal =-13215.752 grad(E)=36.220 E(BOND)=3594.083 E(ANGL)=3229.849 | | E(DIHE)=2713.833 E(IMPR)=306.266 E(VDW )=455.518 E(ELEC)=-23660.096 | | E(HARM)=0.000 E(CDIH)=29.735 E(NCS )=0.000 E(NOE )=115.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=778.078 E(kin)=74.903 temperature=3.413 | | Etotal =776.087 grad(E)=0.708 E(BOND)=128.463 E(ANGL)=70.878 | | E(DIHE)=110.400 E(IMPR)=16.497 E(VDW )=140.282 E(ELEC)=512.467 | | E(HARM)=0.000 E(CDIH)=6.678 E(NCS )=0.000 E(NOE )=13.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 953715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2903.349 E(kin)=10894.706 temperature=496.398 | | Etotal =-13798.054 grad(E)=36.031 E(BOND)=3628.981 E(ANGL)=3200.721 | | E(DIHE)=2667.753 E(IMPR)=299.791 E(VDW )=365.716 E(ELEC)=-24098.240 | | E(HARM)=0.000 E(CDIH)=31.809 E(NCS )=0.000 E(NOE )=105.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2881.229 E(kin)=10978.812 temperature=500.230 | | Etotal =-13860.041 grad(E)=35.837 E(BOND)=3517.114 E(ANGL)=3214.394 | | E(DIHE)=2661.433 E(IMPR)=291.836 E(VDW )=247.433 E(ELEC)=-23939.173 | | E(HARM)=0.000 E(CDIH)=33.685 E(NCS )=0.000 E(NOE )=113.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.934 E(kin)=46.591 temperature=2.123 | | Etotal =54.668 grad(E)=0.170 E(BOND)=56.491 E(ANGL)=36.850 | | E(DIHE)=8.346 E(IMPR)=5.055 E(VDW )=42.060 E(ELEC)=63.495 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=8.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2258.266 E(kin)=10984.331 temperature=500.481 | | Etotal =-13242.597 grad(E)=36.204 E(BOND)=3590.876 E(ANGL)=3229.205 | | E(DIHE)=2711.650 E(IMPR)=305.665 E(VDW )=446.848 E(ELEC)=-23671.725 | | E(HARM)=0.000 E(CDIH)=29.900 E(NCS )=0.000 E(NOE )=114.984 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=772.724 E(kin)=73.949 temperature=3.369 | | Etotal =770.658 grad(E)=0.699 E(BOND)=127.219 E(ANGL)=69.861 | | E(DIHE)=108.595 E(IMPR)=16.438 E(VDW )=143.742 E(ELEC)=504.934 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=13.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2980.744 E(kin)=11022.119 temperature=502.203 | | Etotal =-14002.863 grad(E)=35.663 E(BOND)=3511.777 E(ANGL)=3192.889 | | E(DIHE)=2651.461 E(IMPR)=326.516 E(VDW )=262.704 E(ELEC)=-24079.282 | | E(HARM)=0.000 E(CDIH)=23.049 E(NCS )=0.000 E(NOE )=108.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2926.713 E(kin)=10985.628 temperature=500.540 | | Etotal =-13912.341 grad(E)=35.789 E(BOND)=3512.193 E(ANGL)=3250.016 | | E(DIHE)=2656.299 E(IMPR)=306.020 E(VDW )=320.404 E(ELEC)=-24094.622 | | E(HARM)=0.000 E(CDIH)=26.734 E(NCS )=0.000 E(NOE )=110.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.280 E(kin)=44.127 temperature=2.011 | | Etotal =52.507 grad(E)=0.097 E(BOND)=43.614 E(ANGL)=46.707 | | E(DIHE)=9.230 E(IMPR)=7.213 E(VDW )=54.426 E(ELEC)=50.464 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=11.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2285.004 E(kin)=10984.383 temperature=500.484 | | Etotal =-13269.387 grad(E)=36.188 E(BOND)=3587.729 E(ANGL)=3230.038 | | E(DIHE)=2709.436 E(IMPR)=305.679 E(VDW )=441.790 E(ELEC)=-23688.640 | | E(HARM)=0.000 E(CDIH)=29.773 E(NCS )=0.000 E(NOE )=114.809 | | 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 1250 steps ----------------------- | E(kin)+E(total)=768.386 E(kin)=72.991 temperature=3.326 | | Etotal =766.481 grad(E)=0.689 E(BOND)=125.901 E(ANGL)=69.204 | | E(DIHE)=106.968 E(IMPR)=16.170 E(VDW )=143.415 E(ELEC)=501.726 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=13.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3048.652 E(kin)=10949.676 temperature=498.902 | | Etotal =-13998.328 grad(E)=35.446 E(BOND)=3512.950 E(ANGL)=3150.001 | | E(DIHE)=2640.766 E(IMPR)=317.213 E(VDW )=301.807 E(ELEC)=-24078.003 | | E(HARM)=0.000 E(CDIH)=30.711 E(NCS )=0.000 E(NOE )=126.228 | | 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)=-3043.005 E(kin)=10979.994 temperature=500.284 | | Etotal =-14022.999 grad(E)=35.703 E(BOND)=3504.326 E(ANGL)=3212.467 | | E(DIHE)=2645.517 E(IMPR)=315.080 E(VDW )=336.478 E(ELEC)=-24167.973 | | E(HARM)=0.000 E(CDIH)=23.861 E(NCS )=0.000 E(NOE )=107.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.268 E(kin)=52.866 temperature=2.409 | | Etotal =50.841 grad(E)=0.198 E(BOND)=54.074 E(ANGL)=41.930 | | E(DIHE)=13.482 E(IMPR)=4.603 E(VDW )=47.430 E(ELEC)=65.101 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=7.752 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2314.158 E(kin)=10984.214 temperature=500.476 | | Etotal =-13298.372 grad(E)=36.169 E(BOND)=3584.521 E(ANGL)=3229.362 | | E(DIHE)=2706.977 E(IMPR)=306.041 E(VDW )=437.739 E(ELEC)=-23707.076 | | E(HARM)=0.000 E(CDIH)=29.546 E(NCS )=0.000 E(NOE )=114.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=767.452 E(kin)=72.326 temperature=3.295 | | Etotal =765.506 grad(E)=0.684 E(BOND)=124.944 E(ANGL)=68.440 | | E(DIHE)=105.642 E(IMPR)=15.984 E(VDW )=142.384 E(ELEC)=500.707 | | E(HARM)=0.000 E(CDIH)=6.721 E(NCS )=0.000 E(NOE )=13.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2935.513 E(kin)=10898.848 temperature=496.587 | | Etotal =-13834.361 grad(E)=36.197 E(BOND)=3559.645 E(ANGL)=3314.548 | | E(DIHE)=2630.631 E(IMPR)=302.332 E(VDW )=284.825 E(ELEC)=-24077.990 | | E(HARM)=0.000 E(CDIH)=40.832 E(NCS )=0.000 E(NOE )=110.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2953.331 E(kin)=10960.819 temperature=499.410 | | Etotal =-13914.150 grad(E)=35.821 E(BOND)=3506.071 E(ANGL)=3207.457 | | E(DIHE)=2651.249 E(IMPR)=305.391 E(VDW )=315.310 E(ELEC)=-24042.976 | | E(HARM)=0.000 E(CDIH)=31.501 E(NCS )=0.000 E(NOE )=111.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.765 E(kin)=60.523 temperature=2.758 | | Etotal =55.418 grad(E)=0.266 E(BOND)=59.651 E(ANGL)=44.490 | | E(DIHE)=9.667 E(IMPR)=8.660 E(VDW )=10.323 E(ELEC)=37.956 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=12.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2337.831 E(kin)=10983.348 temperature=500.437 | | Etotal =-13321.179 grad(E)=36.156 E(BOND)=3581.616 E(ANGL)=3228.551 | | E(DIHE)=2704.913 E(IMPR)=306.017 E(VDW )=433.205 E(ELEC)=-23719.517 | | E(HARM)=0.000 E(CDIH)=29.618 E(NCS )=0.000 E(NOE )=114.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=762.729 E(kin)=72.059 temperature=3.283 | | Etotal =760.219 grad(E)=0.676 E(BOND)=124.033 E(ANGL)=67.831 | | E(DIHE)=104.217 E(IMPR)=15.774 E(VDW )=141.637 E(ELEC)=495.479 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=13.407 | | 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 953560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2925.356 E(kin)=10924.398 temperature=497.751 | | Etotal =-13849.754 grad(E)=36.140 E(BOND)=3511.545 E(ANGL)=3301.727 | | E(DIHE)=2641.461 E(IMPR)=291.373 E(VDW )=282.488 E(ELEC)=-23998.789 | | E(HARM)=0.000 E(CDIH)=28.448 E(NCS )=0.000 E(NOE )=91.992 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2931.268 E(kin)=10973.270 temperature=499.977 | | Etotal =-13904.538 grad(E)=35.835 E(BOND)=3510.180 E(ANGL)=3238.889 | | E(DIHE)=2629.948 E(IMPR)=297.589 E(VDW )=313.382 E(ELEC)=-24035.622 | | E(HARM)=0.000 E(CDIH)=28.069 E(NCS )=0.000 E(NOE )=113.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.025 E(kin)=46.309 temperature=2.110 | | Etotal =50.909 grad(E)=0.169 E(BOND)=49.539 E(ANGL)=43.928 | | E(DIHE)=8.429 E(IMPR)=9.069 E(VDW )=36.474 E(ELEC)=48.725 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=9.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2359.025 E(kin)=10982.988 temperature=500.420 | | Etotal =-13342.013 grad(E)=36.145 E(BOND)=3579.064 E(ANGL)=3228.920 | | E(DIHE)=2702.236 E(IMPR)=305.716 E(VDW )=428.926 E(ELEC)=-23730.807 | | E(HARM)=0.000 E(CDIH)=29.563 E(NCS )=0.000 E(NOE )=114.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=757.055 E(kin)=71.324 temperature=3.250 | | Etotal =754.391 grad(E)=0.667 E(BOND)=122.874 E(ANGL)=67.151 | | E(DIHE)=103.292 E(IMPR)=15.663 E(VDW )=141.020 E(ELEC)=490.161 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=13.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 951663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2928.758 E(kin)=11038.129 temperature=502.933 | | Etotal =-13966.887 grad(E)=35.579 E(BOND)=3448.075 E(ANGL)=3186.886 | | E(DIHE)=2635.750 E(IMPR)=297.021 E(VDW )=232.880 E(ELEC)=-23910.106 | | E(HARM)=0.000 E(CDIH)=40.363 E(NCS )=0.000 E(NOE )=102.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2906.310 E(kin)=10975.981 temperature=500.101 | | Etotal =-13882.291 grad(E)=35.805 E(BOND)=3504.077 E(ANGL)=3230.865 | | E(DIHE)=2632.748 E(IMPR)=295.694 E(VDW )=220.529 E(ELEC)=-23893.818 | | E(HARM)=0.000 E(CDIH)=28.123 E(NCS )=0.000 E(NOE )=99.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.510 E(kin)=63.482 temperature=2.892 | | Etotal =72.532 grad(E)=0.303 E(BOND)=50.240 E(ANGL)=54.416 | | E(DIHE)=13.636 E(IMPR)=8.735 E(VDW )=28.508 E(ELEC)=31.583 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=9.334 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2377.897 E(kin)=10982.746 temperature=500.409 | | Etotal =-13360.643 grad(E)=36.133 E(BOND)=3576.479 E(ANGL)=3228.987 | | E(DIHE)=2699.840 E(IMPR)=305.370 E(VDW )=421.740 E(ELEC)=-23736.428 | | E(HARM)=0.000 E(CDIH)=29.513 E(NCS )=0.000 E(NOE )=113.856 | | 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 1450 steps ----------------------- | E(kin)+E(total)=750.593 E(kin)=71.080 temperature=3.239 | | Etotal =747.918 grad(E)=0.661 E(BOND)=121.868 E(ANGL)=66.753 | | E(DIHE)=102.316 E(IMPR)=15.584 E(VDW )=143.787 E(ELEC)=482.589 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=13.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2925.380 E(kin)=11030.293 temperature=502.576 | | Etotal =-13955.673 grad(E)=35.369 E(BOND)=3440.190 E(ANGL)=3158.082 | | E(DIHE)=2599.153 E(IMPR)=313.881 E(VDW )=314.476 E(ELEC)=-23918.975 | | E(HARM)=0.000 E(CDIH)=40.713 E(NCS )=0.000 E(NOE )=96.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2946.948 E(kin)=10972.416 temperature=499.939 | | Etotal =-13919.364 grad(E)=35.724 E(BOND)=3491.998 E(ANGL)=3201.964 | | E(DIHE)=2619.866 E(IMPR)=299.387 E(VDW )=249.082 E(ELEC)=-23915.796 | | E(HARM)=0.000 E(CDIH)=27.951 E(NCS )=0.000 E(NOE )=106.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.166 E(kin)=49.953 temperature=2.276 | | Etotal =56.728 grad(E)=0.241 E(BOND)=56.353 E(ANGL)=40.921 | | E(DIHE)=13.319 E(IMPR)=7.666 E(VDW )=29.213 E(ELEC)=50.434 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=8.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2396.865 E(kin)=10982.402 temperature=500.394 | | Etotal =-13379.267 grad(E)=36.120 E(BOND)=3573.662 E(ANGL)=3228.086 | | E(DIHE)=2697.174 E(IMPR)=305.171 E(VDW )=415.984 E(ELEC)=-23742.407 | | E(HARM)=0.000 E(CDIH)=29.461 E(NCS )=0.000 E(NOE )=113.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=745.032 E(kin)=70.502 temperature=3.212 | | Etotal =742.227 grad(E)=0.655 E(BOND)=121.213 E(ANGL)=66.233 | | E(DIHE)=101.645 E(IMPR)=15.423 E(VDW )=144.826 E(ELEC)=475.658 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=13.376 | | 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 947187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2855.851 E(kin)=10900.433 temperature=496.659 | | Etotal =-13756.284 grad(E)=35.993 E(BOND)=3593.364 E(ANGL)=3176.500 | | E(DIHE)=2624.097 E(IMPR)=279.785 E(VDW )=239.528 E(ELEC)=-23819.492 | | E(HARM)=0.000 E(CDIH)=30.427 E(NCS )=0.000 E(NOE )=119.507 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2844.663 E(kin)=10964.308 temperature=499.569 | | Etotal =-13808.971 grad(E)=35.756 E(BOND)=3507.232 E(ANGL)=3244.248 | | E(DIHE)=2607.621 E(IMPR)=304.652 E(VDW )=335.325 E(ELEC)=-23935.584 | | E(HARM)=0.000 E(CDIH)=31.108 E(NCS )=0.000 E(NOE )=96.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.451 E(kin)=56.760 temperature=2.586 | | Etotal =54.192 grad(E)=0.188 E(BOND)=44.152 E(ANGL)=44.793 | | E(DIHE)=11.883 E(IMPR)=12.314 E(VDW )=30.737 E(ELEC)=42.255 | | E(HARM)=0.000 E(CDIH)=7.186 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 1550 steps ----------------------------- | E(kin)+E(total)=-2411.310 E(kin)=10981.818 temperature=500.367 | | Etotal =-13393.129 grad(E)=36.108 E(BOND)=3571.520 E(ANGL)=3228.607 | | E(DIHE)=2694.285 E(IMPR)=305.154 E(VDW )=413.382 E(ELEC)=-23748.638 | | E(HARM)=0.000 E(CDIH)=29.514 E(NCS )=0.000 E(NOE )=113.047 | | 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 1550 steps ----------------------- | E(kin)+E(total)=737.199 E(kin)=70.173 temperature=3.197 | | Etotal =734.158 grad(E)=0.649 E(BOND)=120.080 E(ANGL)=65.713 | | E(DIHE)=101.258 E(IMPR)=15.333 E(VDW )=143.288 E(ELEC)=469.227 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=13.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2933.704 E(kin)=10992.940 temperature=500.874 | | Etotal =-13926.644 grad(E)=35.809 E(BOND)=3502.577 E(ANGL)=3216.937 | | E(DIHE)=2630.053 E(IMPR)=313.873 E(VDW )=150.973 E(ELEC)=-23895.714 | | E(HARM)=0.000 E(CDIH)=36.498 E(NCS )=0.000 E(NOE )=118.161 | | 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)=-2901.258 E(kin)=10985.031 temperature=500.513 | | Etotal =-13886.289 grad(E)=35.713 E(BOND)=3499.762 E(ANGL)=3217.167 | | E(DIHE)=2626.939 E(IMPR)=300.209 E(VDW )=189.622 E(ELEC)=-23874.601 | | E(HARM)=0.000 E(CDIH)=30.718 E(NCS )=0.000 E(NOE )=123.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.757 E(kin)=54.984 temperature=2.505 | | Etotal =58.055 grad(E)=0.140 E(BOND)=57.025 E(ANGL)=49.201 | | E(DIHE)=6.511 E(IMPR)=10.093 E(VDW )=40.569 E(ELEC)=52.049 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=8.317 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2426.621 E(kin)=10981.919 temperature=500.371 | | Etotal =-13408.540 grad(E)=36.095 E(BOND)=3569.277 E(ANGL)=3228.250 | | E(DIHE)=2692.181 E(IMPR)=304.999 E(VDW )=406.390 E(ELEC)=-23752.574 | | E(HARM)=0.000 E(CDIH)=29.552 E(NCS )=0.000 E(NOE )=113.386 | | 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 1600 steps ----------------------- | E(kin)+E(total)=730.604 E(kin)=69.751 temperature=3.178 | | Etotal =727.745 grad(E)=0.643 E(BOND)=119.273 E(ANGL)=65.291 | | E(DIHE)=100.357 E(IMPR)=15.221 E(VDW )=146.482 E(ELEC)=462.449 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=13.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2922.639 E(kin)=10867.651 temperature=495.165 | | Etotal =-13790.290 grad(E)=36.047 E(BOND)=3532.380 E(ANGL)=3187.941 | | E(DIHE)=2627.020 E(IMPR)=300.365 E(VDW )=267.425 E(ELEC)=-23863.249 | | E(HARM)=0.000 E(CDIH)=29.477 E(NCS )=0.000 E(NOE )=128.352 | | 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)=-2950.345 E(kin)=10969.782 temperature=499.818 | | Etotal =-13920.127 grad(E)=35.731 E(BOND)=3497.729 E(ANGL)=3185.874 | | E(DIHE)=2629.896 E(IMPR)=305.356 E(VDW )=241.299 E(ELEC)=-23929.391 | | E(HARM)=0.000 E(CDIH)=29.855 E(NCS )=0.000 E(NOE )=119.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.039 E(kin)=53.309 temperature=2.429 | | Etotal =53.291 grad(E)=0.163 E(BOND)=49.271 E(ANGL)=37.891 | | E(DIHE)=6.105 E(IMPR)=9.411 E(VDW )=54.580 E(ELEC)=71.317 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=8.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2442.492 E(kin)=10981.551 temperature=500.355 | | Etotal =-13424.042 grad(E)=36.084 E(BOND)=3567.109 E(ANGL)=3226.966 | | E(DIHE)=2690.293 E(IMPR)=305.010 E(VDW )=401.387 E(ELEC)=-23757.933 | | E(HARM)=0.000 E(CDIH)=29.561 E(NCS )=0.000 E(NOE )=113.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=725.034 E(kin)=69.341 temperature=3.159 | | Etotal =722.039 grad(E)=0.637 E(BOND)=118.402 E(ANGL)=65.038 | | E(DIHE)=99.405 E(IMPR)=15.078 E(VDW )=147.303 E(ELEC)=456.565 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=13.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 938130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2780.504 E(kin)=11032.443 temperature=502.674 | | Etotal =-13812.947 grad(E)=35.625 E(BOND)=3453.338 E(ANGL)=3118.536 | | E(DIHE)=2602.622 E(IMPR)=290.535 E(VDW )=155.384 E(ELEC)=-23594.013 | | E(HARM)=0.000 E(CDIH)=31.470 E(NCS )=0.000 E(NOE )=129.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2821.480 E(kin)=10959.729 temperature=499.360 | | Etotal =-13781.209 grad(E)=35.800 E(BOND)=3514.130 E(ANGL)=3199.063 | | E(DIHE)=2615.526 E(IMPR)=301.495 E(VDW )=212.011 E(ELEC)=-23779.838 | | E(HARM)=0.000 E(CDIH)=31.791 E(NCS )=0.000 E(NOE )=124.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.796 E(kin)=61.978 temperature=2.824 | | Etotal =73.624 grad(E)=0.245 E(BOND)=53.037 E(ANGL)=67.367 | | E(DIHE)=10.017 E(IMPR)=9.233 E(VDW )=35.585 E(ELEC)=105.252 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2453.638 E(kin)=10980.909 temperature=500.325 | | Etotal =-13434.547 grad(E)=36.076 E(BOND)=3565.551 E(ANGL)=3226.145 | | E(DIHE)=2688.094 E(IMPR)=304.907 E(VDW )=395.817 E(ELEC)=-23758.577 | | E(HARM)=0.000 E(CDIH)=29.627 E(NCS )=0.000 E(NOE )=113.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=717.216 E(kin)=69.234 temperature=3.155 | | Etotal =714.009 grad(E)=0.630 E(BOND)=117.344 E(ANGL)=65.278 | | E(DIHE)=98.759 E(IMPR)=14.950 E(VDW )=148.731 E(ELEC)=450.178 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=13.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2675.448 E(kin)=10895.669 temperature=496.442 | | Etotal =-13571.116 grad(E)=36.015 E(BOND)=3462.429 E(ANGL)=3359.641 | | E(DIHE)=2625.247 E(IMPR)=337.450 E(VDW )=43.863 E(ELEC)=-23549.957 | | E(HARM)=0.000 E(CDIH)=21.723 E(NCS )=0.000 E(NOE )=128.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.651 E(kin)=10958.513 temperature=499.305 | | Etotal =-13630.164 grad(E)=35.917 E(BOND)=3516.228 E(ANGL)=3230.185 | | E(DIHE)=2614.227 E(IMPR)=309.698 E(VDW )=124.221 E(ELEC)=-23573.836 | | E(HARM)=0.000 E(CDIH)=29.017 E(NCS )=0.000 E(NOE )=120.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.367 E(kin)=63.529 temperature=2.895 | | Etotal =69.868 grad(E)=0.192 E(BOND)=52.870 E(ANGL)=64.032 | | E(DIHE)=15.341 E(IMPR)=11.171 E(VDW )=44.889 E(ELEC)=45.025 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=9.984 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2459.867 E(kin)=10980.269 temperature=500.296 | | Etotal =-13440.136 grad(E)=36.072 E(BOND)=3564.142 E(ANGL)=3226.261 | | E(DIHE)=2685.984 E(IMPR)=305.044 E(VDW )=388.057 E(ELEC)=-23753.299 | | E(HARM)=0.000 E(CDIH)=29.609 E(NCS )=0.000 E(NOE )=114.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=707.897 E(kin)=69.179 temperature=3.152 | | Etotal =704.588 grad(E)=0.623 E(BOND)=116.291 E(ANGL)=65.246 | | E(DIHE)=98.147 E(IMPR)=14.877 E(VDW )=153.603 E(ELEC)=444.831 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=13.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2655.813 E(kin)=10946.481 temperature=498.757 | | Etotal =-13602.294 grad(E)=36.366 E(BOND)=3466.100 E(ANGL)=3355.315 | | E(DIHE)=2636.740 E(IMPR)=314.046 E(VDW )=120.297 E(ELEC)=-23637.161 | | E(HARM)=0.000 E(CDIH)=33.576 E(NCS )=0.000 E(NOE )=108.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2676.771 E(kin)=10973.904 temperature=500.006 | | Etotal =-13650.675 grad(E)=35.947 E(BOND)=3522.717 E(ANGL)=3259.743 | | E(DIHE)=2628.663 E(IMPR)=316.609 E(VDW )=160.413 E(ELEC)=-23685.592 | | E(HARM)=0.000 E(CDIH)=25.522 E(NCS )=0.000 E(NOE )=121.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.496 E(kin)=51.213 temperature=2.333 | | Etotal =56.569 grad(E)=0.260 E(BOND)=49.539 E(ANGL)=50.820 | | E(DIHE)=11.597 E(IMPR)=6.076 E(VDW )=60.887 E(ELEC)=66.516 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=14.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2465.892 E(kin)=10980.092 temperature=500.288 | | Etotal =-13445.985 grad(E)=36.068 E(BOND)=3562.991 E(ANGL)=3227.191 | | E(DIHE)=2684.392 E(IMPR)=305.365 E(VDW )=381.734 E(ELEC)=-23751.418 | | E(HARM)=0.000 E(CDIH)=29.496 E(NCS )=0.000 E(NOE )=114.266 | | E(COUP)=0.000 E(CARB)=0.000 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)=698.919 E(kin)=68.751 temperature=3.133 | | Etotal =695.658 grad(E)=0.616 E(BOND)=115.162 E(ANGL)=65.122 | | E(DIHE)=97.251 E(IMPR)=14.826 E(VDW )=156.336 E(ELEC)=438.891 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=13.506 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 935960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2636.574 E(kin)=10891.227 temperature=496.239 | | Etotal =-13527.801 grad(E)=36.326 E(BOND)=3528.560 E(ANGL)=3319.901 | | E(DIHE)=2619.240 E(IMPR)=299.729 E(VDW )=152.607 E(ELEC)=-23595.068 | | E(HARM)=0.000 E(CDIH)=31.890 E(NCS )=0.000 E(NOE )=115.340 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2619.022 E(kin)=10971.174 temperature=499.882 | | Etotal =-13590.196 grad(E)=35.996 E(BOND)=3530.056 E(ANGL)=3268.377 | | E(DIHE)=2626.671 E(IMPR)=307.662 E(VDW )=164.954 E(ELEC)=-23617.997 | | E(HARM)=0.000 E(CDIH)=25.589 E(NCS )=0.000 E(NOE )=104.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.624 E(kin)=78.655 temperature=3.584 | | Etotal =93.125 grad(E)=0.366 E(BOND)=60.825 E(ANGL)=55.228 | | E(DIHE)=6.147 E(IMPR)=5.679 E(VDW )=29.683 E(ELEC)=53.166 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=7.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2470.031 E(kin)=10979.851 temperature=500.277 | | Etotal =-13449.882 grad(E)=36.066 E(BOND)=3562.101 E(ANGL)=3228.304 | | E(DIHE)=2682.832 E(IMPR)=305.427 E(VDW )=375.875 E(ELEC)=-23747.812 | | E(HARM)=0.000 E(CDIH)=29.390 E(NCS )=0.000 E(NOE )=114.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=689.917 E(kin)=69.052 temperature=3.146 | | Etotal =686.762 grad(E)=0.611 E(BOND)=114.160 E(ANGL)=65.217 | | E(DIHE)=96.388 E(IMPR)=14.659 E(VDW )=158.240 E(ELEC)=433.547 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=13.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2688.887 E(kin)=11087.810 temperature=505.196 | | Etotal =-13776.696 grad(E)=35.528 E(BOND)=3439.171 E(ANGL)=3199.620 | | E(DIHE)=2609.431 E(IMPR)=318.277 E(VDW )=182.047 E(ELEC)=-23652.982 | | E(HARM)=0.000 E(CDIH)=22.239 E(NCS )=0.000 E(NOE )=105.500 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2642.095 E(kin)=10982.169 temperature=500.383 | | Etotal =-13624.264 grad(E)=35.947 E(BOND)=3517.470 E(ANGL)=3266.520 | | E(DIHE)=2610.347 E(IMPR)=306.504 E(VDW )=255.060 E(ELEC)=-23728.567 | | E(HARM)=0.000 E(CDIH)=28.606 E(NCS )=0.000 E(NOE )=119.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.564 E(kin)=73.867 temperature=3.366 | | Etotal =77.893 grad(E)=0.327 E(BOND)=56.641 E(ANGL)=56.731 | | E(DIHE)=8.453 E(IMPR)=11.192 E(VDW )=51.673 E(ELEC)=60.288 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=13.605 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2474.559 E(kin)=10979.912 temperature=500.280 | | Etotal =-13454.471 grad(E)=36.063 E(BOND)=3560.926 E(ANGL)=3229.309 | | E(DIHE)=2680.924 E(IMPR)=305.455 E(VDW )=372.696 E(ELEC)=-23747.305 | | E(HARM)=0.000 E(CDIH)=29.370 E(NCS )=0.000 E(NOE )=114.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=681.344 E(kin)=69.184 temperature=3.152 | | Etotal =678.358 grad(E)=0.605 E(BOND)=113.247 E(ANGL)=65.295 | | E(DIHE)=95.827 E(IMPR)=14.579 E(VDW )=157.560 E(ELEC)=427.928 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=13.507 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 936937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2644.376 E(kin)=10947.699 temperature=498.812 | | Etotal =-13592.075 grad(E)=35.872 E(BOND)=3450.040 E(ANGL)=3189.986 | | E(DIHE)=2662.756 E(IMPR)=306.785 E(VDW )=156.257 E(ELEC)=-23498.667 | | E(HARM)=0.000 E(CDIH)=32.512 E(NCS )=0.000 E(NOE )=108.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2693.590 E(kin)=10965.622 temperature=499.629 | | Etotal =-13659.212 grad(E)=35.915 E(BOND)=3510.518 E(ANGL)=3240.283 | | E(DIHE)=2643.207 E(IMPR)=316.895 E(VDW )=190.012 E(ELEC)=-23701.996 | | E(HARM)=0.000 E(CDIH)=28.769 E(NCS )=0.000 E(NOE )=113.100 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.909 E(kin)=56.159 temperature=2.559 | | Etotal =67.206 grad(E)=0.274 E(BOND)=56.991 E(ANGL)=41.182 | | E(DIHE)=11.020 E(IMPR)=4.640 E(VDW )=51.100 E(ELEC)=83.913 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=7.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2480.175 E(kin)=10979.546 temperature=500.263 | | Etotal =-13459.721 grad(E)=36.059 E(BOND)=3559.634 E(ANGL)=3229.591 | | E(DIHE)=2679.957 E(IMPR)=305.749 E(VDW )=368.011 E(ELEC)=-23746.144 | | E(HARM)=0.000 E(CDIH)=29.354 E(NCS )=0.000 E(NOE )=114.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=673.464 E(kin)=68.918 temperature=3.140 | | Etotal =670.472 grad(E)=0.599 E(BOND)=112.440 E(ANGL)=64.812 | | E(DIHE)=94.794 E(IMPR)=14.523 E(VDW )=158.396 E(ELEC)=422.680 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=13.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2658.233 E(kin)=11068.447 temperature=504.314 | | Etotal =-13726.680 grad(E)=35.924 E(BOND)=3461.449 E(ANGL)=3222.005 | | E(DIHE)=2634.233 E(IMPR)=282.759 E(VDW )=162.695 E(ELEC)=-23613.636 | | E(HARM)=0.000 E(CDIH)=31.438 E(NCS )=0.000 E(NOE )=92.378 | | 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)=-2656.676 E(kin)=10979.015 temperature=500.239 | | Etotal =-13635.691 grad(E)=35.992 E(BOND)=3515.258 E(ANGL)=3234.957 | | E(DIHE)=2642.998 E(IMPR)=303.460 E(VDW )=140.234 E(ELEC)=-23610.529 | | E(HARM)=0.000 E(CDIH)=28.343 E(NCS )=0.000 E(NOE )=109.588 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.063 E(kin)=56.813 temperature=2.589 | | Etotal =58.143 grad(E)=0.217 E(BOND)=51.348 E(ANGL)=46.103 | | E(DIHE)=15.145 E(IMPR)=10.702 E(VDW )=23.775 E(ELEC)=43.561 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=10.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2484.588 E(kin)=10979.533 temperature=500.263 | | Etotal =-13464.120 grad(E)=36.057 E(BOND)=3558.524 E(ANGL)=3229.725 | | E(DIHE)=2679.033 E(IMPR)=305.691 E(VDW )=362.317 E(ELEC)=-23742.753 | | E(HARM)=0.000 E(CDIH)=29.329 E(NCS )=0.000 E(NOE )=114.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=665.573 E(kin)=68.642 temperature=3.128 | | Etotal =662.672 grad(E)=0.593 E(BOND)=111.538 E(ANGL)=64.416 | | E(DIHE)=93.810 E(IMPR)=14.445 E(VDW )=160.440 E(ELEC)=417.957 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=13.334 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7363 SELRPN: 0 atoms have been selected out of 7363 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.01537 -0.04680 -0.00426 ang. mom. [amu A/ps] : -36283.07916-285050.09064 40395.78097 kin. ener. [Kcal/mol] : 1.07562 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20887 exclusions, 7575 interactions(1-4) and 13312 GB exclusions NBONDS: found 937899 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)=-682.636 E(kin)=11157.153 temperature=508.356 | | Etotal =-11839.788 grad(E)=35.372 E(BOND)=3387.491 E(ANGL)=3313.596 | | E(DIHE)=4390.388 E(IMPR)=395.862 E(VDW )=162.695 E(ELEC)=-23613.636 | | E(HARM)=0.000 E(CDIH)=31.438 E(NCS )=0.000 E(NOE )=92.378 | | 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 938217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1026.825 E(kin)=11012.141 temperature=501.749 | | Etotal =-12038.966 grad(E)=35.582 E(BOND)=3449.946 E(ANGL)=3199.280 | | E(DIHE)=4185.436 E(IMPR)=373.746 E(VDW )=123.616 E(ELEC)=-23522.143 | | E(HARM)=0.000 E(CDIH)=32.129 E(NCS )=0.000 E(NOE )=119.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-851.126 E(kin)=11015.161 temperature=501.886 | | Etotal =-11866.287 grad(E)=36.238 E(BOND)=3562.097 E(ANGL)=3291.855 | | E(DIHE)=4239.997 E(IMPR)=381.155 E(VDW )=143.203 E(ELEC)=-23611.034 | | E(HARM)=0.000 E(CDIH)=26.408 E(NCS )=0.000 E(NOE )=100.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.274 E(kin)=80.955 temperature=3.689 | | Etotal =145.091 grad(E)=0.556 E(BOND)=59.848 E(ANGL)=86.106 | | E(DIHE)=47.450 E(IMPR)=9.874 E(VDW )=25.184 E(ELEC)=46.343 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=11.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 938665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1103.285 E(kin)=11088.007 temperature=505.205 | | Etotal =-12191.292 grad(E)=35.358 E(BOND)=3471.261 E(ANGL)=3224.786 | | E(DIHE)=4137.657 E(IMPR)=366.445 E(VDW )=257.666 E(ELEC)=-23805.652 | | E(HARM)=0.000 E(CDIH)=30.602 E(NCS )=0.000 E(NOE )=125.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1043.913 E(kin)=10984.585 temperature=500.493 | | Etotal =-12028.498 grad(E)=36.064 E(BOND)=3533.327 E(ANGL)=3299.829 | | E(DIHE)=4146.177 E(IMPR)=367.535 E(VDW )=172.900 E(ELEC)=-23707.813 | | E(HARM)=0.000 E(CDIH)=28.098 E(NCS )=0.000 E(NOE )=131.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.770 E(kin)=86.759 temperature=3.953 | | Etotal =106.502 grad(E)=0.506 E(BOND)=55.411 E(ANGL)=68.476 | | E(DIHE)=19.957 E(IMPR)=9.813 E(VDW )=43.949 E(ELEC)=67.476 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=9.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-947.519 E(kin)=10999.873 temperature=501.190 | | Etotal =-11947.392 grad(E)=36.151 E(BOND)=3547.712 E(ANGL)=3295.842 | | E(DIHE)=4193.087 E(IMPR)=374.345 E(VDW )=158.052 E(ELEC)=-23659.423 | | E(HARM)=0.000 E(CDIH)=27.253 E(NCS )=0.000 E(NOE )=115.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.571 E(kin)=85.288 temperature=3.886 | | Etotal =150.915 grad(E)=0.539 E(BOND)=59.439 E(ANGL)=77.894 | | E(DIHE)=59.375 E(IMPR)=11.970 E(VDW )=38.773 E(ELEC)=75.444 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=18.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 940301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1080.031 E(kin)=10958.493 temperature=499.304 | | Etotal =-12038.523 grad(E)=36.127 E(BOND)=3583.560 E(ANGL)=3279.850 | | E(DIHE)=4140.870 E(IMPR)=347.811 E(VDW )=152.746 E(ELEC)=-23718.652 | | E(HARM)=0.000 E(CDIH)=18.560 E(NCS )=0.000 E(NOE )=156.732 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1072.161 E(kin)=10971.036 temperature=499.876 | | Etotal =-12043.197 grad(E)=35.985 E(BOND)=3530.309 E(ANGL)=3313.589 | | E(DIHE)=4144.412 E(IMPR)=363.098 E(VDW )=246.700 E(ELEC)=-23797.728 | | E(HARM)=0.000 E(CDIH)=30.414 E(NCS )=0.000 E(NOE )=126.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.595 E(kin)=77.252 temperature=3.520 | | Etotal =83.010 grad(E)=0.486 E(BOND)=52.479 E(ANGL)=75.341 | | E(DIHE)=12.467 E(IMPR)=6.880 E(VDW )=54.933 E(ELEC)=73.996 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=12.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-989.067 E(kin)=10990.261 temperature=500.752 | | Etotal =-11979.327 grad(E)=36.096 E(BOND)=3541.911 E(ANGL)=3301.758 | | E(DIHE)=4176.862 E(IMPR)=370.596 E(VDW )=187.601 E(ELEC)=-23705.525 | | E(HARM)=0.000 E(CDIH)=28.307 E(NCS )=0.000 E(NOE )=119.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.345 E(kin)=83.806 temperature=3.818 | | Etotal =139.714 grad(E)=0.528 E(BOND)=57.799 E(ANGL)=77.505 | | E(DIHE)=54.116 E(IMPR)=11.807 E(VDW )=61.273 E(ELEC)=99.350 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=17.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1052.255 E(kin)=10988.348 temperature=500.664 | | Etotal =-12040.602 grad(E)=35.986 E(BOND)=3512.473 E(ANGL)=3249.105 | | E(DIHE)=4128.799 E(IMPR)=360.764 E(VDW )=247.542 E(ELEC)=-23700.711 | | E(HARM)=0.000 E(CDIH)=27.722 E(NCS )=0.000 E(NOE )=133.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1084.021 E(kin)=10971.737 temperature=499.908 | | Etotal =-12055.757 grad(E)=35.927 E(BOND)=3505.298 E(ANGL)=3274.832 | | E(DIHE)=4149.160 E(IMPR)=367.410 E(VDW )=162.949 E(ELEC)=-23670.222 | | E(HARM)=0.000 E(CDIH)=28.514 E(NCS )=0.000 E(NOE )=126.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.906 E(kin)=63.259 temperature=2.882 | | Etotal =75.627 grad(E)=0.287 E(BOND)=57.699 E(ANGL)=62.247 | | E(DIHE)=14.410 E(IMPR)=9.844 E(VDW )=30.327 E(ELEC)=34.417 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=11.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1012.805 E(kin)=10985.630 temperature=500.541 | | Etotal =-11998.435 grad(E)=36.054 E(BOND)=3532.758 E(ANGL)=3295.027 | | E(DIHE)=4169.937 E(IMPR)=369.799 E(VDW )=181.438 E(ELEC)=-23696.699 | | E(HARM)=0.000 E(CDIH)=28.359 E(NCS )=0.000 E(NOE )=120.947 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.340 E(kin)=79.576 temperature=3.626 | | Etotal =131.016 grad(E)=0.484 E(BOND)=59.910 E(ANGL)=74.899 | | E(DIHE)=48.911 E(IMPR)=11.432 E(VDW )=56.211 E(ELEC)=89.065 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=16.735 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.03779 0.05929 0.04318 ang. mom. [amu A/ps] : 396962.26647-273012.96485 -27479.79094 kin. ener. [Kcal/mol] : 2.99524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-1377.228 E(kin)=10505.252 temperature=478.653 | | Etotal =-11882.480 grad(E)=35.433 E(BOND)=3438.942 E(ANGL)=3336.453 | | E(DIHE)=4128.799 E(IMPR)=505.070 E(VDW )=247.542 E(ELEC)=-23700.711 | | E(HARM)=0.000 E(CDIH)=27.722 E(NCS )=0.000 E(NOE )=133.703 | | 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 944698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1998.698 E(kin)=10515.368 temperature=479.114 | | Etotal =-12514.066 grad(E)=34.954 E(BOND)=3407.112 E(ANGL)=3060.464 | | E(DIHE)=4126.730 E(IMPR)=422.340 E(VDW )=141.051 E(ELEC)=-23803.915 | | E(HARM)=0.000 E(CDIH)=19.960 E(NCS )=0.000 E(NOE )=112.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1736.013 E(kin)=10502.840 temperature=478.543 | | Etotal =-12238.853 grad(E)=35.362 E(BOND)=3418.182 E(ANGL)=3169.035 | | E(DIHE)=4112.956 E(IMPR)=458.384 E(VDW )=161.547 E(ELEC)=-23698.632 | | E(HARM)=0.000 E(CDIH)=26.634 E(NCS )=0.000 E(NOE )=113.042 | | 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)=182.860 E(kin)=60.321 temperature=2.748 | | Etotal =171.938 grad(E)=0.316 E(BOND)=52.351 E(ANGL)=80.720 | | E(DIHE)=10.943 E(IMPR)=30.355 E(VDW )=49.173 E(ELEC)=30.995 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=7.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 942283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2059.994 E(kin)=10528.806 temperature=479.726 | | Etotal =-12588.801 grad(E)=34.722 E(BOND)=3388.980 E(ANGL)=3032.824 | | E(DIHE)=4103.396 E(IMPR)=418.304 E(VDW )=182.336 E(ELEC)=-23867.544 | | E(HARM)=0.000 E(CDIH)=32.711 E(NCS )=0.000 E(NOE )=120.193 | | 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)=-2074.536 E(kin)=10431.534 temperature=475.294 | | Etotal =-12506.070 grad(E)=35.127 E(BOND)=3379.000 E(ANGL)=3064.392 | | E(DIHE)=4116.944 E(IMPR)=419.195 E(VDW )=152.437 E(ELEC)=-23783.523 | | E(HARM)=0.000 E(CDIH)=27.044 E(NCS )=0.000 E(NOE )=118.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.827 E(kin)=57.790 temperature=2.633 | | Etotal =59.209 grad(E)=0.326 E(BOND)=44.249 E(ANGL)=57.993 | | E(DIHE)=8.631 E(IMPR)=16.706 E(VDW )=34.809 E(ELEC)=32.025 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=7.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1905.275 E(kin)=10467.187 temperature=476.919 | | Etotal =-12372.461 grad(E)=35.245 E(BOND)=3398.591 E(ANGL)=3116.713 | | E(DIHE)=4114.950 E(IMPR)=438.789 E(VDW )=156.992 E(ELEC)=-23741.077 | | E(HARM)=0.000 E(CDIH)=26.839 E(NCS )=0.000 E(NOE )=115.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=213.557 E(kin)=68.995 temperature=3.144 | | Etotal =185.433 grad(E)=0.342 E(BOND)=52.279 E(ANGL)=87.618 | | E(DIHE)=10.055 E(IMPR)=31.372 E(VDW )=42.844 E(ELEC)=52.865 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=8.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 941187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2187.254 E(kin)=10469.365 temperature=477.018 | | Etotal =-12656.619 grad(E)=34.184 E(BOND)=3371.550 E(ANGL)=3100.864 | | E(DIHE)=4110.756 E(IMPR)=403.371 E(VDW )=191.309 E(ELEC)=-23978.911 | | E(HARM)=0.000 E(CDIH)=26.696 E(NCS )=0.000 E(NOE )=117.747 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2103.259 E(kin)=10437.944 temperature=475.586 | | Etotal =-12541.202 grad(E)=35.079 E(BOND)=3372.431 E(ANGL)=3100.603 | | E(DIHE)=4093.152 E(IMPR)=419.978 E(VDW )=188.111 E(ELEC)=-23864.386 | | E(HARM)=0.000 E(CDIH)=27.257 E(NCS )=0.000 E(NOE )=121.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.059 E(kin)=90.000 temperature=4.101 | | Etotal =104.625 grad(E)=0.569 E(BOND)=49.528 E(ANGL)=70.870 | | E(DIHE)=11.701 E(IMPR)=11.730 E(VDW )=27.420 E(ELEC)=63.281 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=11.599 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1971.269 E(kin)=10457.439 temperature=476.475 | | Etotal =-12428.708 grad(E)=35.190 E(BOND)=3389.871 E(ANGL)=3111.343 | | E(DIHE)=4107.684 E(IMPR)=432.519 E(VDW )=167.365 E(ELEC)=-23782.180 | | E(HARM)=0.000 E(CDIH)=26.978 E(NCS )=0.000 E(NOE )=117.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.332 E(kin)=77.869 temperature=3.548 | | Etotal =181.383 grad(E)=0.438 E(BOND)=52.838 E(ANGL)=82.764 | | E(DIHE)=14.786 E(IMPR)=27.940 E(VDW )=41.104 E(ELEC)=81.098 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=9.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2178.498 E(kin)=10554.394 temperature=480.892 | | Etotal =-12732.892 grad(E)=34.258 E(BOND)=3277.140 E(ANGL)=3066.385 | | E(DIHE)=4131.601 E(IMPR)=396.118 E(VDW )=142.645 E(ELEC)=-23897.670 | | E(HARM)=0.000 E(CDIH)=28.988 E(NCS )=0.000 E(NOE )=121.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.475 E(kin)=10427.068 temperature=475.091 | | Etotal =-12639.543 grad(E)=34.959 E(BOND)=3356.345 E(ANGL)=3083.483 | | E(DIHE)=4127.253 E(IMPR)=400.472 E(VDW )=199.405 E(ELEC)=-23945.097 | | E(HARM)=0.000 E(CDIH)=26.129 E(NCS )=0.000 E(NOE )=112.468 | | 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)=40.988 E(kin)=76.935 temperature=3.505 | | Etotal =89.648 grad(E)=0.486 E(BOND)=48.770 E(ANGL)=70.252 | | E(DIHE)=11.301 E(IMPR)=11.453 E(VDW )=25.190 E(ELEC)=39.729 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=8.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2031.571 E(kin)=10449.846 temperature=476.129 | | Etotal =-12481.417 grad(E)=35.132 E(BOND)=3381.490 E(ANGL)=3104.378 | | E(DIHE)=4112.576 E(IMPR)=424.507 E(VDW )=175.375 E(ELEC)=-23822.909 | | E(HARM)=0.000 E(CDIH)=26.766 E(NCS )=0.000 E(NOE )=116.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.802 E(kin)=78.742 temperature=3.588 | | Etotal =187.133 grad(E)=0.462 E(BOND)=53.845 E(ANGL)=80.726 | | E(DIHE)=16.361 E(IMPR)=28.475 E(VDW )=40.228 E(ELEC)=101.508 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=9.784 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.05387 0.00235 -0.02330 ang. mom. [amu A/ps] : 136979.00856 -27166.58066-138177.83181 kin. ener. [Kcal/mol] : 1.51808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-2642.601 E(kin)=9908.663 temperature=451.471 | | Etotal =-12551.264 grad(E)=33.825 E(BOND)=3210.854 E(ANGL)=3155.852 | | E(DIHE)=4131.601 E(IMPR)=554.565 E(VDW )=142.645 E(ELEC)=-23897.670 | | E(HARM)=0.000 E(CDIH)=28.988 E(NCS )=0.000 E(NOE )=121.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3251.426 E(kin)=9889.249 temperature=450.586 | | Etotal =-13140.675 grad(E)=33.778 E(BOND)=3202.847 E(ANGL)=2896.178 | | E(DIHE)=4058.210 E(IMPR)=433.385 E(VDW )=229.110 E(ELEC)=-24077.853 | | E(HARM)=0.000 E(CDIH)=16.213 E(NCS )=0.000 E(NOE )=101.235 | | 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)=-2988.557 E(kin)=9951.638 temperature=453.429 | | Etotal =-12940.195 grad(E)=33.861 E(BOND)=3235.080 E(ANGL)=2932.289 | | E(DIHE)=4098.438 E(IMPR)=465.245 E(VDW )=182.653 E(ELEC)=-23986.117 | | E(HARM)=0.000 E(CDIH)=24.252 E(NCS )=0.000 E(NOE )=107.966 | | 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 50 steps ----------------------- | E(kin)+E(total)=202.892 E(kin)=56.691 temperature=2.583 | | Etotal =188.934 grad(E)=0.222 E(BOND)=56.466 E(ANGL)=76.489 | | E(DIHE)=21.799 E(IMPR)=28.511 E(VDW )=35.323 E(ELEC)=82.145 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=8.025 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 944095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3321.183 E(kin)=9905.683 temperature=451.335 | | Etotal =-13226.866 grad(E)=33.633 E(BOND)=3186.287 E(ANGL)=2900.286 | | E(DIHE)=4100.174 E(IMPR)=471.267 E(VDW )=207.656 E(ELEC)=-24247.168 | | E(HARM)=0.000 E(CDIH)=29.813 E(NCS )=0.000 E(NOE )=124.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3283.201 E(kin)=9886.018 temperature=450.439 | | Etotal =-13169.219 grad(E)=33.609 E(BOND)=3205.443 E(ANGL)=2890.088 | | E(DIHE)=4095.516 E(IMPR)=453.985 E(VDW )=248.067 E(ELEC)=-24197.209 | | E(HARM)=0.000 E(CDIH)=23.816 E(NCS )=0.000 E(NOE )=111.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.288 E(kin)=36.131 temperature=1.646 | | Etotal =41.770 grad(E)=0.166 E(BOND)=52.969 E(ANGL)=27.900 | | E(DIHE)=19.853 E(IMPR)=13.347 E(VDW )=49.110 E(ELEC)=80.073 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=7.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3135.879 E(kin)=9918.828 temperature=451.934 | | Etotal =-13054.707 grad(E)=33.735 E(BOND)=3220.262 E(ANGL)=2911.189 | | E(DIHE)=4096.977 E(IMPR)=459.615 E(VDW )=215.360 E(ELEC)=-24091.663 | | E(HARM)=0.000 E(CDIH)=24.034 E(NCS )=0.000 E(NOE )=109.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.000 E(kin)=57.759 temperature=2.632 | | Etotal =178.419 grad(E)=0.233 E(BOND)=56.715 E(ANGL)=61.317 | | E(DIHE)=20.900 E(IMPR)=22.961 E(VDW )=53.847 E(ELEC)=133.115 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=8.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 945370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3351.360 E(kin)=9817.997 temperature=447.339 | | Etotal =-13169.357 grad(E)=33.580 E(BOND)=3199.234 E(ANGL)=2893.487 | | E(DIHE)=4084.142 E(IMPR)=423.056 E(VDW )=368.592 E(ELEC)=-24255.069 | | E(HARM)=0.000 E(CDIH)=17.582 E(NCS )=0.000 E(NOE )=99.619 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3363.184 E(kin)=9876.470 temperature=450.004 | | Etotal =-13239.654 grad(E)=33.592 E(BOND)=3199.461 E(ANGL)=2897.555 | | E(DIHE)=4094.462 E(IMPR)=440.874 E(VDW )=262.257 E(ELEC)=-24267.058 | | E(HARM)=0.000 E(CDIH)=23.861 E(NCS )=0.000 E(NOE )=108.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.814 E(kin)=48.892 temperature=2.228 | | Etotal =54.501 grad(E)=0.161 E(BOND)=67.627 E(ANGL)=38.002 | | E(DIHE)=11.401 E(IMPR)=12.709 E(VDW )=40.014 E(ELEC)=41.272 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=11.713 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3211.647 E(kin)=9904.709 temperature=451.290 | | Etotal =-13116.356 grad(E)=33.687 E(BOND)=3213.328 E(ANGL)=2906.644 | | E(DIHE)=4096.138 E(IMPR)=453.368 E(VDW )=230.992 E(ELEC)=-24150.128 | | E(HARM)=0.000 E(CDIH)=23.977 E(NCS )=0.000 E(NOE )=109.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.222 E(kin)=58.478 temperature=2.664 | | Etotal =172.666 grad(E)=0.222 E(BOND)=61.360 E(ANGL)=55.038 | | E(DIHE)=18.328 E(IMPR)=21.985 E(VDW )=54.364 E(ELEC)=138.626 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3539.713 E(kin)=9971.912 temperature=454.352 | | Etotal =-13511.625 grad(E)=33.283 E(BOND)=3125.201 E(ANGL)=2828.372 | | E(DIHE)=4110.776 E(IMPR)=439.667 E(VDW )=250.725 E(ELEC)=-24400.831 | | E(HARM)=0.000 E(CDIH)=23.840 E(NCS )=0.000 E(NOE )=110.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3445.585 E(kin)=9903.593 temperature=451.240 | | Etotal =-13349.178 grad(E)=33.560 E(BOND)=3212.684 E(ANGL)=2856.904 | | E(DIHE)=4091.890 E(IMPR)=422.128 E(VDW )=318.164 E(ELEC)=-24383.045 | | E(HARM)=0.000 E(CDIH)=23.520 E(NCS )=0.000 E(NOE )=108.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.493 E(kin)=54.705 temperature=2.493 | | Etotal =79.639 grad(E)=0.180 E(BOND)=56.989 E(ANGL)=33.656 | | E(DIHE)=15.419 E(IMPR)=14.063 E(VDW )=34.146 E(ELEC)=57.224 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=12.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3270.132 E(kin)=9904.430 temperature=451.278 | | Etotal =-13174.561 grad(E)=33.656 E(BOND)=3213.167 E(ANGL)=2894.209 | | E(DIHE)=4095.076 E(IMPR)=445.558 E(VDW )=252.785 E(ELEC)=-24208.357 | | E(HARM)=0.000 E(CDIH)=23.862 E(NCS )=0.000 E(NOE )=109.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.390 E(kin)=57.560 temperature=2.623 | | Etotal =184.687 grad(E)=0.219 E(BOND)=60.297 E(ANGL)=54.945 | | E(DIHE)=17.742 E(IMPR)=24.391 E(VDW )=62.713 E(ELEC)=159.385 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=10.175 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.01633 -0.00595 0.03999 ang. mom. [amu A/ps] : 200019.18378-420456.21524 65538.50174 kin. ener. [Kcal/mol] : 0.83643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-3994.256 E(kin)=9328.283 temperature=425.027 | | Etotal =-13322.538 grad(E)=32.913 E(BOND)=3057.717 E(ANGL)=2909.076 | | E(DIHE)=4110.776 E(IMPR)=615.534 E(VDW )=250.725 E(ELEC)=-24400.831 | | E(HARM)=0.000 E(CDIH)=23.840 E(NCS )=0.000 E(NOE )=110.625 | | 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 949495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4471.768 E(kin)=9291.828 temperature=423.366 | | Etotal =-13763.595 grad(E)=32.688 E(BOND)=3087.352 E(ANGL)=2741.209 | | E(DIHE)=4101.043 E(IMPR)=489.567 E(VDW )=388.866 E(ELEC)=-24705.623 | | E(HARM)=0.000 E(CDIH)=24.582 E(NCS )=0.000 E(NOE )=109.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4280.816 E(kin)=9385.297 temperature=427.624 | | Etotal =-13666.113 grad(E)=32.802 E(BOND)=3120.038 E(ANGL)=2782.833 | | E(DIHE)=4096.465 E(IMPR)=513.279 E(VDW )=274.552 E(ELEC)=-24582.716 | | E(HARM)=0.000 E(CDIH)=24.323 E(NCS )=0.000 E(NOE )=105.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.596 E(kin)=73.264 temperature=3.338 | | Etotal =173.315 grad(E)=0.226 E(BOND)=59.844 E(ANGL)=53.450 | | E(DIHE)=11.767 E(IMPR)=34.407 E(VDW )=36.440 E(ELEC)=78.542 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=10.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4603.157 E(kin)=9314.846 temperature=424.414 | | Etotal =-13918.003 grad(E)=32.402 E(BOND)=3094.951 E(ANGL)=2725.945 | | E(DIHE)=4109.808 E(IMPR)=494.288 E(VDW )=322.824 E(ELEC)=-24811.396 | | E(HARM)=0.000 E(CDIH)=29.175 E(NCS )=0.000 E(NOE )=116.402 | | 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)=-4538.889 E(kin)=9344.004 temperature=425.743 | | Etotal =-13882.893 grad(E)=32.536 E(BOND)=3096.373 E(ANGL)=2729.886 | | E(DIHE)=4123.387 E(IMPR)=476.851 E(VDW )=347.569 E(ELEC)=-24792.267 | | E(HARM)=0.000 E(CDIH)=21.428 E(NCS )=0.000 E(NOE )=113.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.511 E(kin)=50.999 temperature=2.324 | | Etotal =65.777 grad(E)=0.173 E(BOND)=49.200 E(ANGL)=28.040 | | E(DIHE)=11.595 E(IMPR)=10.937 E(VDW )=27.257 E(ELEC)=43.943 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=10.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4409.853 E(kin)=9364.650 temperature=426.684 | | Etotal =-13774.503 grad(E)=32.669 E(BOND)=3108.205 E(ANGL)=2756.360 | | E(DIHE)=4109.926 E(IMPR)=495.065 E(VDW )=311.060 E(ELEC)=-24687.491 | | E(HARM)=0.000 E(CDIH)=22.875 E(NCS )=0.000 E(NOE )=109.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.139 E(kin)=66.412 temperature=3.026 | | Etotal =170.091 grad(E)=0.242 E(BOND)=56.044 E(ANGL)=50.224 | | E(DIHE)=17.823 E(IMPR)=31.360 E(VDW )=48.665 E(ELEC)=122.588 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=11.334 | | 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 951089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4683.284 E(kin)=9389.131 temperature=427.799 | | Etotal =-14072.415 grad(E)=32.424 E(BOND)=3027.068 E(ANGL)=2724.223 | | E(DIHE)=4075.841 E(IMPR)=477.794 E(VDW )=433.168 E(ELEC)=-24938.297 | | E(HARM)=0.000 E(CDIH)=25.432 E(NCS )=0.000 E(NOE )=102.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4642.810 E(kin)=9341.041 temperature=425.608 | | Etotal =-13983.851 grad(E)=32.455 E(BOND)=3071.638 E(ANGL)=2731.610 | | E(DIHE)=4104.678 E(IMPR)=474.735 E(VDW )=383.847 E(ELEC)=-24887.901 | | E(HARM)=0.000 E(CDIH)=23.181 E(NCS )=0.000 E(NOE )=114.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.393 E(kin)=41.580 temperature=1.895 | | Etotal =46.780 grad(E)=0.140 E(BOND)=40.292 E(ANGL)=24.198 | | E(DIHE)=12.345 E(IMPR)=9.794 E(VDW )=23.675 E(ELEC)=42.288 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=12.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4487.505 E(kin)=9356.781 temperature=426.325 | | Etotal =-13844.286 grad(E)=32.598 E(BOND)=3096.016 E(ANGL)=2748.110 | | E(DIHE)=4108.176 E(IMPR)=488.288 E(VDW )=335.323 E(ELEC)=-24754.294 | | E(HARM)=0.000 E(CDIH)=22.977 E(NCS )=0.000 E(NOE )=111.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.078 E(kin)=60.337 temperature=2.749 | | Etotal =172.499 grad(E)=0.236 E(BOND)=54.150 E(ANGL)=44.866 | | E(DIHE)=16.392 E(IMPR)=27.919 E(VDW )=54.249 E(ELEC)=139.785 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=11.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 953088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4668.215 E(kin)=9208.659 temperature=419.576 | | Etotal =-13876.873 grad(E)=32.289 E(BOND)=3035.468 E(ANGL)=2850.225 | | E(DIHE)=4123.737 E(IMPR)=492.588 E(VDW )=342.474 E(ELEC)=-24856.256 | | E(HARM)=0.000 E(CDIH)=21.660 E(NCS )=0.000 E(NOE )=113.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4738.928 E(kin)=9319.481 temperature=424.625 | | Etotal =-14058.409 grad(E)=32.373 E(BOND)=3060.257 E(ANGL)=2722.283 | | E(DIHE)=4090.518 E(IMPR)=478.076 E(VDW )=362.328 E(ELEC)=-24904.289 | | E(HARM)=0.000 E(CDIH)=23.493 E(NCS )=0.000 E(NOE )=108.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.508 E(kin)=69.198 temperature=3.153 | | Etotal =89.133 grad(E)=0.205 E(BOND)=50.719 E(ANGL)=42.827 | | E(DIHE)=18.555 E(IMPR)=8.616 E(VDW )=77.733 E(ELEC)=49.984 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=6.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4550.361 E(kin)=9347.456 temperature=425.900 | | Etotal =-13897.817 grad(E)=32.542 E(BOND)=3087.076 E(ANGL)=2741.653 | | E(DIHE)=4103.762 E(IMPR)=485.735 E(VDW )=342.074 E(ELEC)=-24791.793 | | E(HARM)=0.000 E(CDIH)=23.106 E(NCS )=0.000 E(NOE )=110.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.871 E(kin)=64.717 temperature=2.949 | | Etotal =181.383 grad(E)=0.248 E(BOND)=55.516 E(ANGL)=45.753 | | E(DIHE)=18.602 E(IMPR)=24.954 E(VDW )=62.085 E(ELEC)=139.635 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=10.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.04304 0.02199 -0.02381 ang. mom. [amu A/ps] : 130390.73573 157044.83515 510080.91868 kin. ener. [Kcal/mol] : 1.27724 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-4938.998 E(kin)=8720.695 temperature=397.343 | | Etotal =-13659.693 grad(E)=32.026 E(BOND)=2971.156 E(ANGL)=2934.681 | | E(DIHE)=4123.737 E(IMPR)=689.623 E(VDW )=342.474 E(ELEC)=-24856.256 | | E(HARM)=0.000 E(CDIH)=21.660 E(NCS )=0.000 E(NOE )=113.231 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5693.226 E(kin)=8882.147 temperature=404.699 | | Etotal =-14575.373 grad(E)=31.191 E(BOND)=2837.414 E(ANGL)=2641.646 | | E(DIHE)=4122.209 E(IMPR)=514.843 E(VDW )=348.217 E(ELEC)=-25187.084 | | E(HARM)=0.000 E(CDIH)=20.785 E(NCS )=0.000 E(NOE )=126.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5437.110 E(kin)=8875.115 temperature=404.379 | | Etotal =-14312.225 grad(E)=31.608 E(BOND)=2942.363 E(ANGL)=2702.662 | | E(DIHE)=4118.218 E(IMPR)=543.168 E(VDW )=290.873 E(ELEC)=-25047.535 | | E(HARM)=0.000 E(CDIH)=22.144 E(NCS )=0.000 E(NOE )=115.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=271.696 E(kin)=87.801 temperature=4.000 | | Etotal =233.156 grad(E)=0.328 E(BOND)=57.826 E(ANGL)=66.959 | | E(DIHE)=5.170 E(IMPR)=41.675 E(VDW )=43.734 E(ELEC)=95.904 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=10.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5865.940 E(kin)=8837.776 temperature=402.677 | | Etotal =-14703.716 grad(E)=31.305 E(BOND)=2919.707 E(ANGL)=2607.641 | | E(DIHE)=4088.249 E(IMPR)=523.091 E(VDW )=396.391 E(ELEC)=-25373.953 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=114.809 | | 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)=-5765.799 E(kin)=8800.040 temperature=400.958 | | Etotal =-14565.838 grad(E)=31.335 E(BOND)=2905.985 E(ANGL)=2659.768 | | E(DIHE)=4110.503 E(IMPR)=519.700 E(VDW )=345.331 E(ELEC)=-25244.214 | | E(HARM)=0.000 E(CDIH)=19.881 E(NCS )=0.000 E(NOE )=117.207 | | 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)=40.130 E(kin)=47.077 temperature=2.145 | | Etotal =67.235 grad(E)=0.150 E(BOND)=30.890 E(ANGL)=41.294 | | E(DIHE)=12.353 E(IMPR)=12.922 E(VDW )=43.566 E(ELEC)=65.476 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=10.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5601.454 E(kin)=8837.577 temperature=402.668 | | Etotal =-14439.031 grad(E)=31.472 E(BOND)=2924.174 E(ANGL)=2681.215 | | E(DIHE)=4114.360 E(IMPR)=531.434 E(VDW )=318.102 E(ELEC)=-25145.875 | | E(HARM)=0.000 E(CDIH)=21.013 E(NCS )=0.000 E(NOE )=116.545 | | 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 100 steps ----------------------- | E(kin)+E(total)=254.409 E(kin)=79.823 temperature=3.637 | | Etotal =213.357 grad(E)=0.289 E(BOND)=49.798 E(ANGL)=59.618 | | E(DIHE)=10.225 E(IMPR)=33.009 E(VDW )=51.447 E(ELEC)=128.113 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=10.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5872.929 E(kin)=8772.241 temperature=399.691 | | Etotal =-14645.170 grad(E)=31.246 E(BOND)=2906.996 E(ANGL)=2585.318 | | E(DIHE)=4104.700 E(IMPR)=513.896 E(VDW )=466.460 E(ELEC)=-25347.131 | | E(HARM)=0.000 E(CDIH)=18.083 E(NCS )=0.000 E(NOE )=106.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5886.392 E(kin)=8778.153 temperature=399.961 | | Etotal =-14664.545 grad(E)=31.239 E(BOND)=2895.646 E(ANGL)=2636.373 | | E(DIHE)=4114.936 E(IMPR)=508.593 E(VDW )=441.215 E(ELEC)=-25397.150 | | E(HARM)=0.000 E(CDIH)=18.013 E(NCS )=0.000 E(NOE )=117.830 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.294 E(kin)=37.041 temperature=1.688 | | Etotal =39.883 grad(E)=0.154 E(BOND)=28.070 E(ANGL)=34.031 | | E(DIHE)=8.610 E(IMPR)=7.455 E(VDW )=33.973 E(ELEC)=22.725 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=14.004 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5696.434 E(kin)=8817.769 temperature=401.766 | | Etotal =-14514.203 grad(E)=31.394 E(BOND)=2914.665 E(ANGL)=2666.268 | | E(DIHE)=4114.552 E(IMPR)=523.821 E(VDW )=359.140 E(ELEC)=-25229.633 | | E(HARM)=0.000 E(CDIH)=20.013 E(NCS )=0.000 E(NOE )=116.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=247.646 E(kin)=74.093 temperature=3.376 | | Etotal =205.375 grad(E)=0.275 E(BOND)=45.790 E(ANGL)=56.590 | | E(DIHE)=9.720 E(IMPR)=29.340 E(VDW )=74.279 E(ELEC)=158.572 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=11.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 963472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5933.195 E(kin)=8749.640 temperature=398.662 | | Etotal =-14682.836 grad(E)=31.386 E(BOND)=2900.261 E(ANGL)=2642.315 | | E(DIHE)=4121.078 E(IMPR)=536.796 E(VDW )=313.964 E(ELEC)=-25325.581 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=112.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5934.844 E(kin)=8786.515 temperature=400.342 | | Etotal =-14721.359 grad(E)=31.256 E(BOND)=2889.555 E(ANGL)=2600.113 | | E(DIHE)=4106.195 E(IMPR)=506.176 E(VDW )=415.639 E(ELEC)=-25363.305 | | E(HARM)=0.000 E(CDIH)=18.151 E(NCS )=0.000 E(NOE )=106.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.330 E(kin)=42.699 temperature=1.946 | | Etotal =52.792 grad(E)=0.126 E(BOND)=35.297 E(ANGL)=29.715 | | E(DIHE)=9.029 E(IMPR)=14.478 E(VDW )=40.119 E(ELEC)=36.418 | | E(HARM)=0.000 E(CDIH)=3.890 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5756.036 E(kin)=8809.956 temperature=401.410 | | Etotal =-14565.992 grad(E)=31.360 E(BOND)=2908.387 E(ANGL)=2649.729 | | E(DIHE)=4112.463 E(IMPR)=519.409 E(VDW )=373.265 E(ELEC)=-25263.051 | | E(HARM)=0.000 E(CDIH)=19.547 E(NCS )=0.000 E(NOE )=114.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.960 E(kin)=68.966 temperature=3.142 | | Etotal =200.941 grad(E)=0.253 E(BOND)=44.746 E(ANGL)=58.678 | | E(DIHE)=10.215 E(IMPR)=27.503 E(VDW )=71.687 E(ELEC)=150.136 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=11.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.01531 -0.02013 -0.00620 ang. mom. [amu A/ps] :-146858.01157 154309.78110 130858.29024 kin. ener. [Kcal/mol] : 0.29827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-6230.953 E(kin)=8213.086 temperature=374.215 | | Etotal =-14444.038 grad(E)=31.247 E(BOND)=2843.332 E(ANGL)=2723.322 | | E(DIHE)=4121.078 E(IMPR)=751.515 E(VDW )=313.964 E(ELEC)=-25325.581 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=112.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7031.742 E(kin)=8212.571 temperature=374.191 | | Etotal =-15244.313 grad(E)=30.306 E(BOND)=2827.424 E(ANGL)=2416.700 | | E(DIHE)=4112.392 E(IMPR)=522.193 E(VDW )=368.062 E(ELEC)=-25613.608 | | E(HARM)=0.000 E(CDIH)=22.946 E(NCS )=0.000 E(NOE )=99.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6736.876 E(kin)=8328.381 temperature=379.468 | | Etotal =-15065.256 grad(E)=30.548 E(BOND)=2829.035 E(ANGL)=2474.338 | | E(DIHE)=4118.122 E(IMPR)=546.591 E(VDW )=335.799 E(ELEC)=-25491.008 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=103.488 | | 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)=267.263 E(kin)=69.033 temperature=3.145 | | Etotal =227.532 grad(E)=0.311 E(BOND)=43.390 E(ANGL)=61.555 | | E(DIHE)=11.339 E(IMPR)=54.011 E(VDW )=29.183 E(ELEC)=105.801 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=10.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7138.855 E(kin)=8188.293 temperature=373.085 | | Etotal =-15327.148 grad(E)=30.225 E(BOND)=2824.711 E(ANGL)=2464.046 | | E(DIHE)=4127.086 E(IMPR)=513.510 E(VDW )=478.361 E(ELEC)=-25856.705 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=109.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7059.123 E(kin)=8241.691 temperature=375.518 | | Etotal =-15300.815 grad(E)=30.262 E(BOND)=2799.441 E(ANGL)=2436.242 | | E(DIHE)=4139.173 E(IMPR)=530.304 E(VDW )=460.009 E(ELEC)=-25797.107 | | E(HARM)=0.000 E(CDIH)=17.491 E(NCS )=0.000 E(NOE )=113.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.933 E(kin)=47.468 temperature=2.163 | | Etotal =71.576 grad(E)=0.162 E(BOND)=33.115 E(ANGL)=32.118 | | E(DIHE)=12.176 E(IMPR)=21.435 E(VDW )=54.042 E(ELEC)=90.309 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=7.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6897.999 E(kin)=8285.036 temperature=377.493 | | Etotal =-15183.036 grad(E)=30.405 E(BOND)=2814.238 E(ANGL)=2455.290 | | E(DIHE)=4128.648 E(IMPR)=538.448 E(VDW )=397.904 E(ELEC)=-25644.057 | | E(HARM)=0.000 E(CDIH)=17.934 E(NCS )=0.000 E(NOE )=108.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.257 E(kin)=73.404 temperature=3.345 | | Etotal =205.715 grad(E)=0.286 E(BOND)=41.335 E(ANGL)=52.660 | | E(DIHE)=15.786 E(IMPR)=41.888 E(VDW )=75.784 E(ELEC)=181.931 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=10.441 | | 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 967751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7254.035 E(kin)=8239.496 temperature=375.418 | | Etotal =-15493.531 grad(E)=29.963 E(BOND)=2706.028 E(ANGL)=2388.681 | | E(DIHE)=4134.676 E(IMPR)=498.564 E(VDW )=629.634 E(ELEC)=-25979.339 | | E(HARM)=0.000 E(CDIH)=15.020 E(NCS )=0.000 E(NOE )=113.205 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7223.736 E(kin)=8245.763 temperature=375.703 | | Etotal =-15469.499 grad(E)=30.124 E(BOND)=2785.867 E(ANGL)=2425.004 | | E(DIHE)=4123.539 E(IMPR)=514.188 E(VDW )=512.678 E(ELEC)=-25958.235 | | E(HARM)=0.000 E(CDIH)=20.169 E(NCS )=0.000 E(NOE )=107.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.448 E(kin)=45.066 temperature=2.053 | | Etotal =67.894 grad(E)=0.208 E(BOND)=43.882 E(ANGL)=40.111 | | E(DIHE)=8.274 E(IMPR)=12.083 E(VDW )=35.965 E(ELEC)=51.871 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=7.130 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7006.578 E(kin)=8271.945 temperature=376.896 | | Etotal =-15278.523 grad(E)=30.311 E(BOND)=2804.781 E(ANGL)=2445.195 | | E(DIHE)=4126.945 E(IMPR)=530.361 E(VDW )=436.162 E(ELEC)=-25748.783 | | E(HARM)=0.000 E(CDIH)=18.679 E(NCS )=0.000 E(NOE )=108.137 | | 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 150 steps ----------------------- | E(kin)+E(total)=258.858 E(kin)=67.910 temperature=3.094 | | Etotal =219.055 grad(E)=0.294 E(BOND)=44.270 E(ANGL)=50.881 | | E(DIHE)=13.955 E(IMPR)=36.731 E(VDW )=84.778 E(ELEC)=211.891 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=9.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7305.393 E(kin)=8257.780 temperature=376.251 | | Etotal =-15563.173 grad(E)=30.068 E(BOND)=2692.494 E(ANGL)=2455.506 | | E(DIHE)=4088.551 E(IMPR)=516.776 E(VDW )=616.869 E(ELEC)=-26062.347 | | E(HARM)=0.000 E(CDIH)=18.712 E(NCS )=0.000 E(NOE )=110.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7276.432 E(kin)=8238.537 temperature=375.374 | | Etotal =-15514.968 grad(E)=30.032 E(BOND)=2776.387 E(ANGL)=2420.907 | | E(DIHE)=4115.446 E(IMPR)=504.090 E(VDW )=587.374 E(ELEC)=-26052.229 | | E(HARM)=0.000 E(CDIH)=20.486 E(NCS )=0.000 E(NOE )=112.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.651 E(kin)=54.008 temperature=2.461 | | Etotal =64.678 grad(E)=0.316 E(BOND)=45.736 E(ANGL)=33.994 | | E(DIHE)=11.366 E(IMPR)=14.765 E(VDW )=54.717 E(ELEC)=64.751 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=4.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7074.042 E(kin)=8263.593 temperature=376.516 | | Etotal =-15337.635 grad(E)=30.242 E(BOND)=2797.682 E(ANGL)=2439.123 | | E(DIHE)=4124.070 E(IMPR)=523.794 E(VDW )=473.965 E(ELEC)=-25824.645 | | E(HARM)=0.000 E(CDIH)=19.131 E(NCS )=0.000 E(NOE )=109.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=253.431 E(kin)=66.313 temperature=3.021 | | Etotal =217.984 grad(E)=0.323 E(BOND)=46.303 E(ANGL)=48.385 | | E(DIHE)=14.253 E(IMPR)=34.580 E(VDW )=102.109 E(ELEC)=228.005 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=8.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.01733 0.01611 0.00123 ang. mom. [amu A/ps] : 62083.21726 30897.92355 66513.23127 kin. ener. [Kcal/mol] : 0.24693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-7767.696 E(kin)=7568.091 temperature=344.827 | | Etotal =-15335.787 grad(E)=30.005 E(BOND)=2639.086 E(ANGL)=2529.591 | | E(DIHE)=4088.551 E(IMPR)=723.486 E(VDW )=616.869 E(ELEC)=-26062.347 | | E(HARM)=0.000 E(CDIH)=18.712 E(NCS )=0.000 E(NOE )=110.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8256.494 E(kin)=7685.099 temperature=350.158 | | Etotal =-15941.593 grad(E)=29.512 E(BOND)=2612.337 E(ANGL)=2306.370 | | E(DIHE)=4132.732 E(IMPR)=502.634 E(VDW )=550.262 E(ELEC)=-26179.191 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=117.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8049.191 E(kin)=7744.694 temperature=352.873 | | Etotal =-15793.885 grad(E)=29.325 E(BOND)=2666.432 E(ANGL)=2331.479 | | E(DIHE)=4114.727 E(IMPR)=543.407 E(VDW )=526.661 E(ELEC)=-26103.873 | | E(HARM)=0.000 E(CDIH)=16.414 E(NCS )=0.000 E(NOE )=110.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.883 E(kin)=50.478 temperature=2.300 | | Etotal =156.301 grad(E)=0.283 E(BOND)=45.605 E(ANGL)=58.285 | | E(DIHE)=15.853 E(IMPR)=46.302 E(VDW )=43.733 E(ELEC)=44.687 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=8.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8414.946 E(kin)=7626.444 temperature=347.485 | | Etotal =-16041.390 grad(E)=29.326 E(BOND)=2667.719 E(ANGL)=2295.831 | | E(DIHE)=4125.744 E(IMPR)=512.641 E(VDW )=440.889 E(ELEC)=-26203.292 | | E(HARM)=0.000 E(CDIH)=17.904 E(NCS )=0.000 E(NOE )=101.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8359.400 E(kin)=7699.882 temperature=350.831 | | Etotal =-16059.283 grad(E)=29.039 E(BOND)=2624.740 E(ANGL)=2291.889 | | E(DIHE)=4130.606 E(IMPR)=516.758 E(VDW )=503.959 E(ELEC)=-26241.738 | | E(HARM)=0.000 E(CDIH)=16.848 E(NCS )=0.000 E(NOE )=97.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.116 E(kin)=41.290 temperature=1.881 | | Etotal =49.244 grad(E)=0.252 E(BOND)=49.599 E(ANGL)=32.954 | | E(DIHE)=11.790 E(IMPR)=10.249 E(VDW )=42.799 E(ELEC)=35.062 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8204.296 E(kin)=7722.288 temperature=351.852 | | Etotal =-15926.584 grad(E)=29.182 E(BOND)=2645.586 E(ANGL)=2311.684 | | E(DIHE)=4122.667 E(IMPR)=530.083 E(VDW )=515.310 E(ELEC)=-26172.806 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=104.261 | | 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 100 steps ----------------------- | E(kin)+E(total)=196.650 E(kin)=51.269 temperature=2.336 | | Etotal =176.172 grad(E)=0.304 E(BOND)=52.005 E(ANGL)=51.317 | | E(DIHE)=16.069 E(IMPR)=36.083 E(VDW )=44.733 E(ELEC)=79.780 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=10.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 974295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8584.829 E(kin)=7708.947 temperature=351.244 | | Etotal =-16293.776 grad(E)=28.487 E(BOND)=2570.178 E(ANGL)=2291.760 | | E(DIHE)=4105.995 E(IMPR)=481.855 E(VDW )=614.317 E(ELEC)=-26478.563 | | E(HARM)=0.000 E(CDIH)=18.790 E(NCS )=0.000 E(NOE )=101.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8479.012 E(kin)=7701.918 temperature=350.924 | | Etotal =-16180.930 grad(E)=28.928 E(BOND)=2624.730 E(ANGL)=2292.336 | | E(DIHE)=4116.353 E(IMPR)=498.338 E(VDW )=533.179 E(ELEC)=-26368.472 | | E(HARM)=0.000 E(CDIH)=15.827 E(NCS )=0.000 E(NOE )=106.779 | | 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)=62.826 E(kin)=45.163 temperature=2.058 | | Etotal =82.372 grad(E)=0.321 E(BOND)=50.208 E(ANGL)=34.179 | | E(DIHE)=10.149 E(IMPR)=9.469 E(VDW )=41.527 E(ELEC)=99.244 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8295.868 E(kin)=7715.498 temperature=351.543 | | Etotal =-16011.366 grad(E)=29.097 E(BOND)=2638.634 E(ANGL)=2305.235 | | E(DIHE)=4120.562 E(IMPR)=519.501 E(VDW )=521.267 E(ELEC)=-26238.028 | | E(HARM)=0.000 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=105.101 | | 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 150 steps ----------------------- | E(kin)+E(total)=209.445 E(kin)=50.244 temperature=2.289 | | Etotal =193.206 grad(E)=0.332 E(BOND)=52.344 E(ANGL)=47.204 | | E(DIHE)=14.674 E(IMPR)=33.494 E(VDW )=44.495 E(ELEC)=126.626 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=8.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 977245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8753.674 E(kin)=7630.567 temperature=347.673 | | Etotal =-16384.241 grad(E)=28.590 E(BOND)=2606.760 E(ANGL)=2240.328 | | E(DIHE)=4094.409 E(IMPR)=529.113 E(VDW )=641.829 E(ELEC)=-26629.616 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=116.566 | | 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)=-8614.212 E(kin)=7701.611 temperature=350.910 | | Etotal =-16315.823 grad(E)=28.800 E(BOND)=2604.744 E(ANGL)=2261.546 | | E(DIHE)=4105.449 E(IMPR)=514.767 E(VDW )=638.157 E(ELEC)=-26557.679 | | E(HARM)=0.000 E(CDIH)=15.577 E(NCS )=0.000 E(NOE )=101.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.947 E(kin)=51.228 temperature=2.334 | | Etotal =83.173 grad(E)=0.220 E(BOND)=52.870 E(ANGL)=35.473 | | E(DIHE)=11.146 E(IMPR)=13.397 E(VDW )=25.481 E(ELEC)=50.974 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=6.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8375.454 E(kin)=7712.026 temperature=351.385 | | Etotal =-16087.480 grad(E)=29.023 E(BOND)=2630.161 E(ANGL)=2294.313 | | E(DIHE)=4116.784 E(IMPR)=518.318 E(VDW )=550.489 E(ELEC)=-26317.941 | | E(HARM)=0.000 E(CDIH)=16.166 E(NCS )=0.000 E(NOE )=104.229 | | 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 200 steps ----------------------- | E(kin)+E(total)=229.471 E(kin)=50.848 temperature=2.317 | | Etotal =217.039 grad(E)=0.334 E(BOND)=54.490 E(ANGL)=48.411 | | E(DIHE)=15.342 E(IMPR)=29.840 E(VDW )=64.877 E(ELEC)=178.419 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=8.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.00096 0.03547 0.00120 ang. mom. [amu A/ps] : 83839.29935-300444.81081-284294.41629 kin. ener. [Kcal/mol] : 0.55445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-8913.536 E(kin)=7238.785 temperature=329.822 | | Etotal =-16152.321 grad(E)=28.660 E(BOND)=2557.881 E(ANGL)=2309.482 | | E(DIHE)=4094.409 E(IMPR)=740.759 E(VDW )=641.829 E(ELEC)=-26629.616 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=116.566 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 980554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9591.420 E(kin)=7240.088 temperature=329.882 | | Etotal =-16831.509 grad(E)=27.895 E(BOND)=2516.632 E(ANGL)=2153.758 | | E(DIHE)=4113.578 E(IMPR)=489.885 E(VDW )=716.632 E(ELEC)=-26941.537 | | E(HARM)=0.000 E(CDIH)=11.264 E(NCS )=0.000 E(NOE )=108.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9373.297 E(kin)=7216.769 temperature=328.819 | | Etotal =-16590.066 grad(E)=28.283 E(BOND)=2542.896 E(ANGL)=2163.303 | | E(DIHE)=4114.646 E(IMPR)=524.263 E(VDW )=678.049 E(ELEC)=-26736.537 | | E(HARM)=0.000 E(CDIH)=14.800 E(NCS )=0.000 E(NOE )=108.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.141 E(kin)=67.797 temperature=3.089 | | Etotal =156.237 grad(E)=0.289 E(BOND)=34.734 E(ANGL)=38.595 | | E(DIHE)=10.711 E(IMPR)=46.886 E(VDW )=46.427 E(ELEC)=91.032 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=5.545 | | 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 981551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9823.564 E(kin)=7114.420 temperature=324.156 | | Etotal =-16937.984 grad(E)=28.012 E(BOND)=2538.915 E(ANGL)=2159.332 | | E(DIHE)=4160.675 E(IMPR)=479.263 E(VDW )=773.927 E(ELEC)=-27151.480 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=87.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9767.969 E(kin)=7158.671 temperature=326.172 | | Etotal =-16926.640 grad(E)=27.891 E(BOND)=2504.358 E(ANGL)=2136.655 | | E(DIHE)=4124.834 E(IMPR)=484.503 E(VDW )=681.898 E(ELEC)=-26980.219 | | E(HARM)=0.000 E(CDIH)=16.344 E(NCS )=0.000 E(NOE )=104.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.289 E(kin)=43.313 temperature=1.973 | | Etotal =63.737 grad(E)=0.217 E(BOND)=31.035 E(ANGL)=30.440 | | E(DIHE)=16.350 E(IMPR)=17.124 E(VDW )=44.682 E(ELEC)=75.425 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9570.633 E(kin)=7187.720 temperature=327.496 | | Etotal =-16758.353 grad(E)=28.087 E(BOND)=2523.627 E(ANGL)=2149.979 | | E(DIHE)=4119.740 E(IMPR)=504.383 E(VDW )=679.973 E(ELEC)=-26858.378 | | E(HARM)=0.000 E(CDIH)=15.572 E(NCS )=0.000 E(NOE )=106.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=248.709 E(kin)=63.875 temperature=2.910 | | Etotal =206.293 grad(E)=0.322 E(BOND)=38.159 E(ANGL)=37.224 | | E(DIHE)=14.730 E(IMPR)=40.509 E(VDW )=45.604 E(ELEC)=147.760 | | E(HARM)=0.000 E(CDIH)=3.077 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 | ------------------------------------------------------------------------------- NBONDS: found 983497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9872.863 E(kin)=7121.817 temperature=324.493 | | Etotal =-16994.680 grad(E)=27.954 E(BOND)=2497.027 E(ANGL)=2127.305 | | E(DIHE)=4114.377 E(IMPR)=476.823 E(VDW )=689.932 E(ELEC)=-27038.065 | | E(HARM)=0.000 E(CDIH)=19.358 E(NCS )=0.000 E(NOE )=118.563 | | 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)=-9854.857 E(kin)=7139.897 temperature=325.317 | | Etotal =-16994.754 grad(E)=27.779 E(BOND)=2493.483 E(ANGL)=2128.486 | | E(DIHE)=4128.459 E(IMPR)=470.722 E(VDW )=805.472 E(ELEC)=-27140.898 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=102.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.910 E(kin)=34.143 temperature=1.556 | | Etotal =36.772 grad(E)=0.161 E(BOND)=33.996 E(ANGL)=40.873 | | E(DIHE)=15.756 E(IMPR)=12.731 E(VDW )=47.688 E(ELEC)=56.813 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9665.374 E(kin)=7171.779 temperature=326.769 | | Etotal =-16837.153 grad(E)=27.984 E(BOND)=2513.579 E(ANGL)=2142.815 | | E(DIHE)=4122.646 E(IMPR)=493.163 E(VDW )=721.806 E(ELEC)=-26952.551 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=105.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=243.588 E(kin)=60.140 temperature=2.740 | | Etotal =203.079 grad(E)=0.314 E(BOND)=39.470 E(ANGL)=39.790 | | E(DIHE)=15.630 E(IMPR)=37.414 E(VDW )=75.130 E(ELEC)=182.671 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=6.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 985488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9976.257 E(kin)=7151.353 temperature=325.839 | | Etotal =-17127.610 grad(E)=27.893 E(BOND)=2489.174 E(ANGL)=2101.941 | | E(DIHE)=4134.792 E(IMPR)=456.161 E(VDW )=626.077 E(ELEC)=-27043.770 | | E(HARM)=0.000 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=94.015 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9909.585 E(kin)=7147.166 temperature=325.648 | | Etotal =-17056.752 grad(E)=27.745 E(BOND)=2490.061 E(ANGL)=2114.768 | | E(DIHE)=4111.139 E(IMPR)=494.446 E(VDW )=677.499 E(ELEC)=-27056.917 | | E(HARM)=0.000 E(CDIH)=12.975 E(NCS )=0.000 E(NOE )=99.277 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.509 E(kin)=38.481 temperature=1.753 | | Etotal =50.472 grad(E)=0.157 E(BOND)=29.900 E(ANGL)=33.545 | | E(DIHE)=9.275 E(IMPR)=15.475 E(VDW )=18.010 E(ELEC)=21.794 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=9.781 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9726.427 E(kin)=7165.626 temperature=326.489 | | Etotal =-16892.053 grad(E)=27.924 E(BOND)=2507.699 E(ANGL)=2135.803 | | E(DIHE)=4119.770 E(IMPR)=493.484 E(VDW )=710.729 E(ELEC)=-26978.643 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=103.938 | | 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 200 steps ----------------------- | E(kin)+E(total)=236.346 E(kin)=56.537 temperature=2.576 | | Etotal =201.518 grad(E)=0.301 E(BOND)=38.673 E(ANGL)=40.203 | | E(DIHE)=15.151 E(IMPR)=33.317 E(VDW )=68.429 E(ELEC)=164.886 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.00150 -0.00541 -0.01195 ang. mom. [amu A/ps] : -28013.51771-128089.11197 -90992.33258 kin. ener. [Kcal/mol] : 0.07665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-10344.904 E(kin)=6583.528 temperature=299.967 | | Etotal =-16928.432 grad(E)=28.044 E(BOND)=2440.900 E(ANGL)=2169.815 | | E(DIHE)=4134.792 E(IMPR)=635.740 E(VDW )=626.077 E(ELEC)=-27043.770 | | E(HARM)=0.000 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=94.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 988098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10899.473 E(kin)=6633.817 temperature=302.258 | | Etotal =-17533.290 grad(E)=27.295 E(BOND)=2458.849 E(ANGL)=1953.747 | | E(DIHE)=4131.002 E(IMPR)=445.732 E(VDW )=834.158 E(ELEC)=-27482.291 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=113.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10690.991 E(kin)=6652.979 temperature=303.131 | | Etotal =-17343.970 grad(E)=27.478 E(BOND)=2442.985 E(ANGL)=2046.859 | | E(DIHE)=4118.183 E(IMPR)=485.404 E(VDW )=710.550 E(ELEC)=-27267.153 | | E(HARM)=0.000 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=105.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.719 E(kin)=43.334 temperature=1.974 | | Etotal =153.480 grad(E)=0.221 E(BOND)=32.826 E(ANGL)=43.736 | | E(DIHE)=7.683 E(IMPR)=39.674 E(VDW )=64.019 E(ELEC)=142.537 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=9.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11128.022 E(kin)=6623.915 temperature=301.807 | | Etotal =-17751.937 grad(E)=26.825 E(BOND)=2400.394 E(ANGL)=2002.787 | | E(DIHE)=4126.281 E(IMPR)=450.070 E(VDW )=911.847 E(ELEC)=-27754.545 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=95.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11062.095 E(kin)=6611.420 temperature=301.238 | | Etotal =-17673.515 grad(E)=27.096 E(BOND)=2410.982 E(ANGL)=1999.511 | | E(DIHE)=4127.301 E(IMPR)=446.943 E(VDW )=888.061 E(ELEC)=-27658.244 | | E(HARM)=0.000 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=100.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.889 E(kin)=45.578 temperature=2.077 | | Etotal =46.803 grad(E)=0.288 E(BOND)=31.162 E(ANGL)=27.975 | | E(DIHE)=7.462 E(IMPR)=15.374 E(VDW )=48.605 E(ELEC)=68.005 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=6.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10876.543 E(kin)=6632.200 temperature=302.184 | | Etotal =-17508.742 grad(E)=27.287 E(BOND)=2426.983 E(ANGL)=2023.185 | | E(DIHE)=4122.742 E(IMPR)=466.174 E(VDW )=799.305 E(ELEC)=-27462.699 | | E(HARM)=0.000 E(CDIH)=12.365 E(NCS )=0.000 E(NOE )=103.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.477 E(kin)=49.085 temperature=2.236 | | Etotal =200.058 grad(E)=0.320 E(BOND)=35.782 E(ANGL)=43.683 | | E(DIHE)=8.840 E(IMPR)=35.707 E(VDW )=105.394 E(ELEC)=225.186 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=8.611 | | 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 992592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11096.521 E(kin)=6516.805 temperature=296.927 | | Etotal =-17613.326 grad(E)=27.278 E(BOND)=2432.260 E(ANGL)=2064.385 | | E(DIHE)=4120.966 E(IMPR)=460.377 E(VDW )=790.834 E(ELEC)=-27590.262 | | E(HARM)=0.000 E(CDIH)=8.907 E(NCS )=0.000 E(NOE )=99.208 | | 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)=-11147.288 E(kin)=6578.139 temperature=299.721 | | Etotal =-17725.428 grad(E)=27.048 E(BOND)=2408.814 E(ANGL)=2008.836 | | E(DIHE)=4114.483 E(IMPR)=443.217 E(VDW )=839.760 E(ELEC)=-27659.992 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=105.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.171 E(kin)=45.911 temperature=2.092 | | Etotal =54.210 grad(E)=0.302 E(BOND)=27.276 E(ANGL)=37.294 | | E(DIHE)=8.152 E(IMPR)=16.883 E(VDW )=75.632 E(ELEC)=80.785 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=6.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10966.791 E(kin)=6614.180 temperature=301.363 | | Etotal =-17580.971 grad(E)=27.207 E(BOND)=2420.927 E(ANGL)=2018.402 | | E(DIHE)=4119.989 E(IMPR)=458.521 E(VDW )=812.790 E(ELEC)=-27528.463 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=103.965 | | 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 150 steps ----------------------- | E(kin)+E(total)=225.631 E(kin)=54.390 temperature=2.478 | | Etotal =195.181 grad(E)=0.334 E(BOND)=34.277 E(ANGL)=42.208 | | E(DIHE)=9.455 E(IMPR)=32.590 E(VDW )=98.365 E(ELEC)=211.261 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=7.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 995018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11156.395 E(kin)=6532.571 temperature=297.645 | | Etotal =-17688.966 grad(E)=27.423 E(BOND)=2423.666 E(ANGL)=2038.587 | | E(DIHE)=4105.815 E(IMPR)=461.939 E(VDW )=759.947 E(ELEC)=-27592.235 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=101.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11165.579 E(kin)=6593.776 temperature=300.434 | | Etotal =-17759.355 grad(E)=27.022 E(BOND)=2399.691 E(ANGL)=1989.406 | | E(DIHE)=4111.681 E(IMPR)=457.750 E(VDW )=773.379 E(ELEC)=-27611.962 | | E(HARM)=0.000 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=107.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.815 E(kin)=42.113 temperature=1.919 | | Etotal =49.217 grad(E)=0.248 E(BOND)=29.475 E(ANGL)=32.836 | | E(DIHE)=11.951 E(IMPR)=17.616 E(VDW )=39.439 E(ELEC)=46.333 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=11.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11016.488 E(kin)=6609.079 temperature=301.131 | | Etotal =-17625.567 grad(E)=27.161 E(BOND)=2415.618 E(ANGL)=2011.153 | | E(DIHE)=4117.912 E(IMPR)=458.329 E(VDW )=802.937 E(ELEC)=-27549.338 | | E(HARM)=0.000 E(CDIH)=13.045 E(NCS )=0.000 E(NOE )=104.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.542 E(kin)=52.346 temperature=2.385 | | Etotal =187.467 grad(E)=0.324 E(BOND)=34.394 E(ANGL)=41.992 | | E(DIHE)=10.757 E(IMPR)=29.568 E(VDW )=89.089 E(ELEC)=187.929 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=9.220 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.00732 -0.01460 0.00433 ang. mom. [amu A/ps] :-177436.82942-175274.70804 17178.69652 kin. ener. [Kcal/mol] : 0.12558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-11566.909 E(kin)=5947.382 temperature=270.982 | | Etotal =-17514.291 grad(E)=27.714 E(BOND)=2378.975 E(ANGL)=2103.541 | | E(DIHE)=4105.815 E(IMPR)=616.350 E(VDW )=759.947 E(ELEC)=-27592.235 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=101.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 997521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12173.364 E(kin)=6073.948 temperature=276.749 | | Etotal =-18247.311 grad(E)=26.493 E(BOND)=2275.120 E(ANGL)=1880.580 | | E(DIHE)=4156.643 E(IMPR)=448.823 E(VDW )=713.113 E(ELEC)=-27829.728 | | E(HARM)=0.000 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=92.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11952.521 E(kin)=6111.498 temperature=278.459 | | Etotal =-18064.019 grad(E)=26.747 E(BOND)=2307.431 E(ANGL)=1921.066 | | E(DIHE)=4125.521 E(IMPR)=463.792 E(VDW )=733.733 E(ELEC)=-27729.301 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=101.219 | | 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)=199.199 E(kin)=67.528 temperature=3.077 | | Etotal =171.282 grad(E)=0.312 E(BOND)=49.802 E(ANGL)=49.495 | | E(DIHE)=17.701 E(IMPR)=42.004 E(VDW )=19.191 E(ELEC)=62.233 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=5.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 998521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12337.961 E(kin)=6125.297 temperature=279.088 | | Etotal =-18463.259 grad(E)=25.950 E(BOND)=2204.378 E(ANGL)=1845.133 | | E(DIHE)=4138.996 E(IMPR)=414.828 E(VDW )=894.509 E(ELEC)=-28063.171 | | E(HARM)=0.000 E(CDIH)=11.676 E(NCS )=0.000 E(NOE )=90.393 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12262.714 E(kin)=6056.057 temperature=275.933 | | Etotal =-18318.771 grad(E)=26.398 E(BOND)=2264.537 E(ANGL)=1885.620 | | E(DIHE)=4146.066 E(IMPR)=420.620 E(VDW )=805.432 E(ELEC)=-27955.695 | | E(HARM)=0.000 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=102.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.199 E(kin)=37.551 temperature=1.711 | | Etotal =58.906 grad(E)=0.209 E(BOND)=40.641 E(ANGL)=32.592 | | E(DIHE)=8.961 E(IMPR)=14.286 E(VDW )=49.685 E(ELEC)=74.207 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=7.340 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12107.618 E(kin)=6083.777 temperature=277.196 | | Etotal =-18191.395 grad(E)=26.572 E(BOND)=2285.984 E(ANGL)=1903.343 | | E(DIHE)=4135.793 E(IMPR)=442.206 E(VDW )=769.582 E(ELEC)=-27842.498 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=101.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.153 E(kin)=61.266 temperature=2.791 | | Etotal =180.633 grad(E)=0.318 E(BOND)=50.259 E(ANGL)=45.499 | | E(DIHE)=17.388 E(IMPR)=38.081 E(VDW )=51.997 E(ELEC)=132.300 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=6.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 999934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12458.699 E(kin)=6050.098 temperature=275.662 | | Etotal =-18508.797 grad(E)=26.317 E(BOND)=2259.135 E(ANGL)=1837.279 | | E(DIHE)=4146.546 E(IMPR)=474.671 E(VDW )=969.405 E(ELEC)=-28309.461 | | E(HARM)=0.000 E(CDIH)=10.050 E(NCS )=0.000 E(NOE )=103.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12437.658 E(kin)=6049.821 temperature=275.649 | | Etotal =-18487.479 grad(E)=26.208 E(BOND)=2255.848 E(ANGL)=1855.067 | | E(DIHE)=4139.690 E(IMPR)=444.310 E(VDW )=935.574 E(ELEC)=-28227.786 | | E(HARM)=0.000 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=98.326 | | 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)=40.214 E(kin)=38.944 temperature=1.774 | | Etotal =44.047 grad(E)=0.211 E(BOND)=38.444 E(ANGL)=29.789 | | E(DIHE)=4.387 E(IMPR)=12.941 E(VDW )=37.825 E(ELEC)=61.683 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=3.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12217.631 E(kin)=6072.459 temperature=276.681 | | Etotal =-18290.090 grad(E)=26.451 E(BOND)=2275.938 E(ANGL)=1887.251 | | E(DIHE)=4137.092 E(IMPR)=442.907 E(VDW )=824.913 E(ELEC)=-27970.928 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=100.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.989 E(kin)=57.133 temperature=2.603 | | Etotal =204.647 grad(E)=0.334 E(BOND)=48.769 E(ANGL)=46.838 | | E(DIHE)=14.538 E(IMPR)=31.993 E(VDW )=91.664 E(ELEC)=214.302 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=6.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1002577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12559.771 E(kin)=6003.241 temperature=273.527 | | Etotal =-18563.012 grad(E)=26.190 E(BOND)=2250.845 E(ANGL)=1868.245 | | E(DIHE)=4150.014 E(IMPR)=426.303 E(VDW )=899.760 E(ELEC)=-28259.754 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=87.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12502.456 E(kin)=6047.520 temperature=275.544 | | Etotal =-18549.976 grad(E)=26.112 E(BOND)=2251.894 E(ANGL)=1849.364 | | E(DIHE)=4126.398 E(IMPR)=457.408 E(VDW )=937.358 E(ELEC)=-28280.007 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=95.842 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.350 E(kin)=35.334 temperature=1.610 | | Etotal =43.867 grad(E)=0.184 E(BOND)=32.054 E(ANGL)=20.396 | | E(DIHE)=12.666 E(IMPR)=15.757 E(VDW )=33.387 E(ELEC)=32.297 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=6.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12288.837 E(kin)=6066.224 temperature=276.397 | | Etotal =-18355.061 grad(E)=26.366 E(BOND)=2269.927 E(ANGL)=1877.779 | | E(DIHE)=4134.419 E(IMPR)=446.532 E(VDW )=853.024 E(ELEC)=-28048.197 | | E(HARM)=0.000 E(CDIH)=12.014 E(NCS )=0.000 E(NOE )=99.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.587 E(kin)=53.636 temperature=2.444 | | Etotal =211.081 grad(E)=0.337 E(BOND)=46.358 E(ANGL)=44.927 | | E(DIHE)=14.835 E(IMPR)=29.482 E(VDW )=94.610 E(ELEC)=229.383 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.00257 -0.01937 -0.00513 ang. mom. [amu A/ps] : 65916.20391 165394.92281 -37999.03168 kin. ener. [Kcal/mol] : 0.17947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-12857.975 E(kin)=5533.250 temperature=252.113 | | Etotal =-18391.225 grad(E)=26.720 E(BOND)=2212.428 E(ANGL)=1933.329 | | E(DIHE)=4150.014 E(IMPR)=571.424 E(VDW )=899.760 E(ELEC)=-28259.754 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=87.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13557.606 E(kin)=5545.712 temperature=252.680 | | Etotal =-19103.318 grad(E)=25.190 E(BOND)=2125.092 E(ANGL)=1679.438 | | E(DIHE)=4145.109 E(IMPR)=416.944 E(VDW )=901.939 E(ELEC)=-28486.085 | | E(HARM)=0.000 E(CDIH)=14.761 E(NCS )=0.000 E(NOE )=99.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13286.816 E(kin)=5572.255 temperature=253.890 | | Etotal =-18859.071 grad(E)=25.567 E(BOND)=2147.028 E(ANGL)=1762.283 | | E(DIHE)=4140.355 E(IMPR)=451.866 E(VDW )=840.072 E(ELEC)=-28310.717 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=97.298 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.414 E(kin)=47.131 temperature=2.147 | | Etotal =164.075 grad(E)=0.320 E(BOND)=39.319 E(ANGL)=49.454 | | E(DIHE)=7.800 E(IMPR)=29.283 E(VDW )=35.917 E(ELEC)=77.698 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=4.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13629.752 E(kin)=5491.519 temperature=250.211 | | Etotal =-19121.271 grad(E)=24.963 E(BOND)=2139.435 E(ANGL)=1706.198 | | E(DIHE)=4140.213 E(IMPR)=407.858 E(VDW )=898.806 E(ELEC)=-28522.154 | | E(HARM)=0.000 E(CDIH)=10.564 E(NCS )=0.000 E(NOE )=97.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13616.839 E(kin)=5493.511 temperature=250.302 | | Etotal =-19110.351 grad(E)=25.157 E(BOND)=2112.430 E(ANGL)=1709.842 | | E(DIHE)=4141.654 E(IMPR)=407.999 E(VDW )=885.898 E(ELEC)=-28479.989 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=100.499 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.430 E(kin)=31.749 temperature=1.447 | | Etotal =34.862 grad(E)=0.238 E(BOND)=30.819 E(ANGL)=31.837 | | E(DIHE)=9.634 E(IMPR)=13.307 E(VDW )=20.311 E(ELEC)=32.258 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=4.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13451.828 E(kin)=5532.883 temperature=252.096 | | Etotal =-18984.711 grad(E)=25.362 E(BOND)=2129.729 E(ANGL)=1736.062 | | E(DIHE)=4141.005 E(IMPR)=429.933 E(VDW )=862.985 E(ELEC)=-28395.353 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=98.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.306 E(kin)=56.257 temperature=2.563 | | Etotal =172.781 grad(E)=0.349 E(BOND)=39.334 E(ANGL)=49.164 | | E(DIHE)=8.789 E(IMPR)=31.597 E(VDW )=37.098 E(ELEC)=103.451 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=4.946 | | 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 1004144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13783.449 E(kin)=5502.775 temperature=250.724 | | Etotal =-19286.225 grad(E)=24.926 E(BOND)=2130.885 E(ANGL)=1729.502 | | E(DIHE)=4131.131 E(IMPR)=389.919 E(VDW )=1000.415 E(ELEC)=-28779.923 | | E(HARM)=0.000 E(CDIH)=17.094 E(NCS )=0.000 E(NOE )=94.753 | | 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)=-13702.901 E(kin)=5506.388 temperature=250.889 | | Etotal =-19209.289 grad(E)=25.054 E(BOND)=2108.511 E(ANGL)=1723.739 | | E(DIHE)=4128.330 E(IMPR)=394.159 E(VDW )=909.757 E(ELEC)=-28593.412 | | E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=105.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.129 E(kin)=27.655 temperature=1.260 | | Etotal =56.070 grad(E)=0.195 E(BOND)=34.499 E(ANGL)=29.124 | | E(DIHE)=4.386 E(IMPR)=9.710 E(VDW )=34.092 E(ELEC)=83.361 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=7.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13535.519 E(kin)=5524.051 temperature=251.694 | | Etotal =-19059.570 grad(E)=25.260 E(BOND)=2122.656 E(ANGL)=1731.955 | | E(DIHE)=4136.780 E(IMPR)=418.008 E(VDW )=878.576 E(ELEC)=-28461.373 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=101.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.816 E(kin)=50.208 temperature=2.288 | | Etotal =179.326 grad(E)=0.339 E(BOND)=39.093 E(ANGL)=43.908 | | E(DIHE)=9.675 E(IMPR)=31.328 E(VDW )=42.321 E(ELEC)=134.790 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=6.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13800.749 E(kin)=5445.830 temperature=248.130 | | Etotal =-19246.579 grad(E)=25.242 E(BOND)=2101.467 E(ANGL)=1778.762 | | E(DIHE)=4142.849 E(IMPR)=379.890 E(VDW )=1072.387 E(ELEC)=-28824.356 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=94.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13794.890 E(kin)=5488.598 temperature=250.078 | | Etotal =-19283.488 grad(E)=24.944 E(BOND)=2111.818 E(ANGL)=1700.718 | | E(DIHE)=4132.012 E(IMPR)=405.885 E(VDW )=1049.812 E(ELEC)=-28804.028 | | E(HARM)=0.000 E(CDIH)=11.856 E(NCS )=0.000 E(NOE )=108.439 | | 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)=23.885 E(kin)=38.924 temperature=1.773 | | Etotal =44.905 grad(E)=0.273 E(BOND)=30.246 E(ANGL)=31.740 | | E(DIHE)=8.102 E(IMPR)=11.886 E(VDW )=37.116 E(ELEC)=34.594 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=10.346 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13600.361 E(kin)=5515.188 temperature=251.290 | | Etotal =-19115.550 grad(E)=25.181 E(BOND)=2119.947 E(ANGL)=1724.146 | | E(DIHE)=4135.588 E(IMPR)=414.977 E(VDW )=921.385 E(ELEC)=-28547.037 | | E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=102.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.897 E(kin)=50.050 temperature=2.280 | | Etotal =184.455 grad(E)=0.351 E(BOND)=37.375 E(ANGL)=43.367 | | E(DIHE)=9.533 E(IMPR)=28.266 E(VDW )=84.768 E(ELEC)=189.579 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=8.491 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.00226 -0.01389 0.01227 ang. mom. [amu A/ps] :-218444.84553 -19415.19485 117410.59788 kin. ener. [Kcal/mol] : 0.15336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-14148.968 E(kin)=4949.076 temperature=225.496 | | Etotal =-19098.045 grad(E)=25.886 E(BOND)=2065.019 E(ANGL)=1839.011 | | E(DIHE)=4142.849 E(IMPR)=504.624 E(VDW )=1072.387 E(ELEC)=-28824.356 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=94.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14838.038 E(kin)=4952.904 temperature=225.670 | | Etotal =-19790.942 grad(E)=24.319 E(BOND)=2017.109 E(ANGL)=1606.865 | | E(DIHE)=4148.335 E(IMPR)=369.013 E(VDW )=1095.142 E(ELEC)=-29130.425 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=89.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14597.190 E(kin)=5021.420 temperature=228.792 | | Etotal =-19618.610 grad(E)=24.759 E(BOND)=2026.256 E(ANGL)=1634.342 | | E(DIHE)=4158.127 E(IMPR)=388.533 E(VDW )=1040.739 E(ELEC)=-28980.311 | | E(HARM)=0.000 E(CDIH)=10.780 E(NCS )=0.000 E(NOE )=102.923 | | 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)=212.778 E(kin)=63.946 temperature=2.914 | | Etotal =173.828 grad(E)=0.403 E(BOND)=28.942 E(ANGL)=53.486 | | E(DIHE)=5.961 E(IMPR)=19.744 E(VDW )=30.385 E(ELEC)=110.857 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14950.717 E(kin)=4972.635 temperature=226.569 | | Etotal =-19923.352 grad(E)=24.097 E(BOND)=1990.344 E(ANGL)=1573.807 | | E(DIHE)=4122.271 E(IMPR)=352.928 E(VDW )=1096.891 E(ELEC)=-29174.764 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=102.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14915.200 E(kin)=4952.008 temperature=225.629 | | Etotal =-19867.207 grad(E)=24.374 E(BOND)=1991.937 E(ANGL)=1588.645 | | E(DIHE)=4132.767 E(IMPR)=374.001 E(VDW )=1037.100 E(ELEC)=-29105.593 | | E(HARM)=0.000 E(CDIH)=13.309 E(NCS )=0.000 E(NOE )=100.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.615 E(kin)=33.522 temperature=1.527 | | Etotal =43.052 grad(E)=0.264 E(BOND)=27.344 E(ANGL)=28.927 | | E(DIHE)=11.391 E(IMPR)=10.843 E(VDW )=23.246 E(ELEC)=30.123 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=4.715 | | 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)=-14756.195 E(kin)=4986.714 temperature=227.211 | | Etotal =-19742.909 grad(E)=24.567 E(BOND)=2009.097 E(ANGL)=1611.494 | | E(DIHE)=4145.447 E(IMPR)=381.267 E(VDW )=1038.920 E(ELEC)=-29042.952 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=101.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.432 E(kin)=61.733 temperature=2.813 | | Etotal =177.440 grad(E)=0.391 E(BOND)=32.971 E(ANGL)=48.691 | | E(DIHE)=15.602 E(IMPR)=17.507 E(VDW )=27.113 E(ELEC)=102.578 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=6.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15086.477 E(kin)=4943.173 temperature=225.227 | | Etotal =-20029.651 grad(E)=24.211 E(BOND)=1923.874 E(ANGL)=1613.182 | | E(DIHE)=4130.371 E(IMPR)=369.569 E(VDW )=1001.108 E(ELEC)=-29173.466 | | E(HARM)=0.000 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=93.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15020.811 E(kin)=4955.013 temperature=225.766 | | Etotal =-19975.824 grad(E)=24.233 E(BOND)=1982.098 E(ANGL)=1573.943 | | E(DIHE)=4136.417 E(IMPR)=370.432 E(VDW )=1076.532 E(ELEC)=-29226.014 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=99.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.728 E(kin)=27.680 temperature=1.261 | | Etotal =51.770 grad(E)=0.195 E(BOND)=31.535 E(ANGL)=25.215 | | E(DIHE)=6.236 E(IMPR)=10.797 E(VDW )=45.911 E(ELEC)=38.987 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=11.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14844.400 E(kin)=4976.147 temperature=226.729 | | Etotal =-19820.547 grad(E)=24.456 E(BOND)=2000.097 E(ANGL)=1598.977 | | E(DIHE)=4142.437 E(IMPR)=377.655 E(VDW )=1051.457 E(ELEC)=-29103.973 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=101.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.569 E(kin)=54.949 temperature=2.504 | | Etotal =184.225 grad(E)=0.374 E(BOND)=34.903 E(ANGL)=45.889 | | E(DIHE)=13.906 E(IMPR)=16.410 E(VDW )=38.821 E(ELEC)=122.346 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=8.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15070.270 E(kin)=4968.637 temperature=226.387 | | Etotal =-20038.907 grad(E)=24.345 E(BOND)=1923.696 E(ANGL)=1612.253 | | E(DIHE)=4151.910 E(IMPR)=369.513 E(VDW )=1040.374 E(ELEC)=-29232.807 | | E(HARM)=0.000 E(CDIH)=9.136 E(NCS )=0.000 E(NOE )=87.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15063.534 E(kin)=4937.469 temperature=224.967 | | Etotal =-20001.004 grad(E)=24.180 E(BOND)=1976.125 E(ANGL)=1596.955 | | E(DIHE)=4136.522 E(IMPR)=366.534 E(VDW )=1030.542 E(ELEC)=-29213.917 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=95.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.011 E(kin)=26.467 temperature=1.206 | | Etotal =27.225 grad(E)=0.163 E(BOND)=29.202 E(ANGL)=28.090 | | E(DIHE)=16.635 E(IMPR)=14.471 E(VDW )=13.993 E(ELEC)=33.667 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=7.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14899.184 E(kin)=4966.478 temperature=226.289 | | Etotal =-19865.661 grad(E)=24.387 E(BOND)=1994.104 E(ANGL)=1598.471 | | E(DIHE)=4140.958 E(IMPR)=374.875 E(VDW )=1046.228 E(ELEC)=-29131.459 | | E(HARM)=0.000 E(CDIH)=11.395 E(NCS )=0.000 E(NOE )=99.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.373 E(kin)=52.155 temperature=2.376 | | Etotal =178.172 grad(E)=0.354 E(BOND)=35.137 E(ANGL)=42.159 | | E(DIHE)=14.858 E(IMPR)=16.658 E(VDW )=35.515 E(ELEC)=117.372 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=8.437 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.00083 -0.00255 -0.01464 ang. mom. [amu A/ps] : -65712.41210 187230.00088 -47747.10070 kin. ener. [Kcal/mol] : 0.09741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-15520.774 E(kin)=4464.047 temperature=203.396 | | Etotal =-19984.821 grad(E)=24.522 E(BOND)=1890.463 E(ANGL)=1669.577 | | E(DIHE)=4151.910 E(IMPR)=399.509 E(VDW )=1040.374 E(ELEC)=-29232.807 | | E(HARM)=0.000 E(CDIH)=9.136 E(NCS )=0.000 E(NOE )=87.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16106.813 E(kin)=4381.944 temperature=199.655 | | Etotal =-20488.757 grad(E)=23.647 E(BOND)=1874.361 E(ANGL)=1481.531 | | E(DIHE)=4127.534 E(IMPR)=355.514 E(VDW )=1078.931 E(ELEC)=-29526.152 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=106.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15897.060 E(kin)=4459.745 temperature=203.200 | | Etotal =-20356.806 grad(E)=23.575 E(BOND)=1889.979 E(ANGL)=1512.202 | | E(DIHE)=4143.203 E(IMPR)=355.049 E(VDW )=1054.200 E(ELEC)=-29416.179 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=95.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.245 E(kin)=42.532 temperature=1.938 | | Etotal =148.087 grad(E)=0.302 E(BOND)=28.007 E(ANGL)=41.632 | | E(DIHE)=11.898 E(IMPR)=11.155 E(VDW )=13.648 E(ELEC)=105.688 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=7.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1014745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16266.998 E(kin)=4411.610 temperature=201.007 | | Etotal =-20678.608 grad(E)=23.257 E(BOND)=1845.875 E(ANGL)=1454.327 | | E(DIHE)=4131.859 E(IMPR)=348.949 E(VDW )=1186.018 E(ELEC)=-29762.777 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=105.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16212.470 E(kin)=4409.272 temperature=200.901 | | Etotal =-20621.741 grad(E)=23.190 E(BOND)=1859.284 E(ANGL)=1453.576 | | E(DIHE)=4131.510 E(IMPR)=352.607 E(VDW )=1100.014 E(ELEC)=-29630.940 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=102.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.351 E(kin)=17.851 temperature=0.813 | | Etotal =39.007 grad(E)=0.125 E(BOND)=22.816 E(ANGL)=19.319 | | E(DIHE)=6.793 E(IMPR)=9.604 E(VDW )=36.472 E(ELEC)=71.644 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=11.370 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16054.765 E(kin)=4434.509 temperature=202.050 | | Etotal =-20489.274 grad(E)=23.382 E(BOND)=1874.632 E(ANGL)=1482.889 | | E(DIHE)=4137.357 E(IMPR)=353.828 E(VDW )=1077.107 E(ELEC)=-29523.560 | | E(HARM)=0.000 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=98.556 | | E(COUP)=0.000 E(CARB)=0.000 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)=204.413 E(kin)=41.240 temperature=1.879 | | Etotal =171.095 grad(E)=0.301 E(BOND)=29.800 E(ANGL)=43.732 | | E(DIHE)=11.316 E(IMPR)=10.480 E(VDW )=35.819 E(ELEC)=140.293 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=10.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16389.016 E(kin)=4391.354 temperature=200.084 | | Etotal =-20780.370 grad(E)=23.069 E(BOND)=1841.143 E(ANGL)=1460.902 | | E(DIHE)=4135.998 E(IMPR)=334.920 E(VDW )=1303.075 E(ELEC)=-29959.172 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=95.747 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16349.075 E(kin)=4403.736 temperature=200.648 | | Etotal =-20752.812 grad(E)=23.036 E(BOND)=1854.642 E(ANGL)=1437.480 | | E(DIHE)=4137.005 E(IMPR)=337.831 E(VDW )=1247.978 E(ELEC)=-29873.330 | | E(HARM)=0.000 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=95.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.294 E(kin)=21.726 temperature=0.990 | | Etotal =36.604 grad(E)=0.111 E(BOND)=27.483 E(ANGL)=23.797 | | E(DIHE)=4.877 E(IMPR)=8.181 E(VDW )=52.658 E(ELEC)=73.205 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=4.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16152.868 E(kin)=4424.251 temperature=201.583 | | Etotal =-20577.120 grad(E)=23.267 E(BOND)=1867.968 E(ANGL)=1467.753 | | E(DIHE)=4137.240 E(IMPR)=348.496 E(VDW )=1134.064 E(ELEC)=-29640.150 | | E(HARM)=0.000 E(CDIH)=10.025 E(NCS )=0.000 E(NOE )=97.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.160 E(kin)=38.750 temperature=1.766 | | Etotal =188.138 grad(E)=0.302 E(BOND)=30.538 E(ANGL)=43.841 | | E(DIHE)=9.660 E(IMPR)=12.345 E(VDW )=90.927 E(ELEC)=205.169 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=8.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16394.476 E(kin)=4390.457 temperature=200.043 | | Etotal =-20784.933 grad(E)=23.217 E(BOND)=1854.161 E(ANGL)=1454.866 | | E(DIHE)=4132.249 E(IMPR)=370.131 E(VDW )=1273.920 E(ELEC)=-29981.534 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=100.101 | | 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)=-16406.387 E(kin)=4390.406 temperature=200.041 | | Etotal =-20796.793 grad(E)=22.968 E(BOND)=1852.904 E(ANGL)=1437.727 | | E(DIHE)=4139.226 E(IMPR)=339.613 E(VDW )=1303.693 E(ELEC)=-29980.983 | | E(HARM)=0.000 E(CDIH)=9.465 E(NCS )=0.000 E(NOE )=101.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.706 E(kin)=18.713 temperature=0.853 | | Etotal =17.745 grad(E)=0.110 E(BOND)=28.604 E(ANGL)=13.882 | | E(DIHE)=6.341 E(IMPR)=11.255 E(VDW )=11.839 E(ELEC)=29.362 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=3.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16216.248 E(kin)=4415.790 temperature=201.198 | | Etotal =-20632.038 grad(E)=23.192 E(BOND)=1864.202 E(ANGL)=1460.246 | | E(DIHE)=4137.736 E(IMPR)=346.275 E(VDW )=1176.471 E(ELEC)=-29725.358 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=98.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=218.535 E(kin)=37.796 temperature=1.722 | | Etotal =188.875 grad(E)=0.297 E(BOND)=30.766 E(ANGL)=40.727 | | E(DIHE)=8.988 E(IMPR)=12.679 E(VDW )=107.847 E(ELEC)=231.447 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=8.052 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.03053 -0.01085 -0.04066 ang. mom. [amu A/ps] : -83733.98995 91388.50638 334377.80024 kin. ener. [Kcal/mol] : 1.18914 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-16911.462 E(kin)=3836.675 temperature=174.811 | | Etotal =-20748.136 grad(E)=23.304 E(BOND)=1822.351 E(ANGL)=1508.680 | | E(DIHE)=4132.249 E(IMPR)=384.922 E(VDW )=1273.920 E(ELEC)=-29981.534 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=100.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1021720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17510.643 E(kin)=3901.204 temperature=177.751 | | Etotal =-21411.847 grad(E)=21.768 E(BOND)=1700.083 E(ANGL)=1336.454 | | E(DIHE)=4148.236 E(IMPR)=314.426 E(VDW )=1345.312 E(ELEC)=-30343.772 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=79.332 | | 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)=-17267.750 E(kin)=3914.704 temperature=178.366 | | Etotal =-21182.454 grad(E)=22.157 E(BOND)=1776.908 E(ANGL)=1358.100 | | E(DIHE)=4148.266 E(IMPR)=319.793 E(VDW )=1299.036 E(ELEC)=-30189.255 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=95.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.217 E(kin)=35.311 temperature=1.609 | | Etotal =154.350 grad(E)=0.311 E(BOND)=32.635 E(ANGL)=39.628 | | E(DIHE)=9.744 E(IMPR)=11.312 E(VDW )=27.505 E(ELEC)=131.388 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17621.678 E(kin)=3864.937 temperature=176.099 | | Etotal =-21486.615 grad(E)=21.638 E(BOND)=1720.963 E(ANGL)=1307.465 | | E(DIHE)=4136.955 E(IMPR)=315.053 E(VDW )=1299.783 E(ELEC)=-30370.623 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=96.145 | | 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)=-17575.210 E(kin)=3853.412 temperature=175.574 | | Etotal =-21428.622 grad(E)=21.731 E(BOND)=1735.951 E(ANGL)=1312.513 | | E(DIHE)=4142.088 E(IMPR)=319.062 E(VDW )=1313.066 E(ELEC)=-30348.834 | | E(HARM)=0.000 E(CDIH)=9.011 E(NCS )=0.000 E(NOE )=88.521 | | 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)=32.743 E(kin)=20.977 temperature=0.956 | | Etotal =38.198 grad(E)=0.171 E(BOND)=25.112 E(ANGL)=20.389 | | E(DIHE)=7.446 E(IMPR)=7.079 E(VDW )=19.317 E(ELEC)=22.388 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17421.480 E(kin)=3884.058 temperature=176.970 | | Etotal =-21305.538 grad(E)=21.944 E(BOND)=1756.429 E(ANGL)=1335.307 | | E(DIHE)=4145.177 E(IMPR)=319.428 E(VDW )=1306.051 E(ELEC)=-30269.045 | | E(HARM)=0.000 E(CDIH)=9.217 E(NCS )=0.000 E(NOE )=91.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.236 E(kin)=42.221 temperature=1.924 | | Etotal =166.707 grad(E)=0.329 E(BOND)=35.598 E(ANGL)=38.892 | | E(DIHE)=9.205 E(IMPR)=9.443 E(VDW )=24.780 E(ELEC)=123.484 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=6.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17604.318 E(kin)=3841.199 temperature=175.017 | | Etotal =-21445.517 grad(E)=21.786 E(BOND)=1734.885 E(ANGL)=1331.357 | | E(DIHE)=4137.552 E(IMPR)=306.275 E(VDW )=1341.714 E(ELEC)=-30413.926 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=106.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17621.782 E(kin)=3838.415 temperature=174.891 | | Etotal =-21460.198 grad(E)=21.645 E(BOND)=1729.987 E(ANGL)=1319.719 | | E(DIHE)=4146.122 E(IMPR)=310.029 E(VDW )=1317.175 E(ELEC)=-30389.985 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=98.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.308 E(kin)=17.768 temperature=0.810 | | Etotal =20.614 grad(E)=0.156 E(BOND)=24.429 E(ANGL)=22.731 | | E(DIHE)=5.097 E(IMPR)=8.777 E(VDW )=20.111 E(ELEC)=19.747 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=5.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17488.247 E(kin)=3868.844 temperature=176.277 | | Etotal =-21357.091 grad(E)=21.844 E(BOND)=1747.615 E(ANGL)=1330.111 | | E(DIHE)=4145.492 E(IMPR)=316.295 E(VDW )=1309.759 E(ELEC)=-30309.358 | | E(HARM)=0.000 E(CDIH)=8.977 E(NCS )=0.000 E(NOE )=94.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.188 E(kin)=41.912 temperature=1.910 | | Etotal =154.870 grad(E)=0.317 E(BOND)=34.628 E(ANGL)=35.137 | | E(DIHE)=8.084 E(IMPR)=10.235 E(VDW )=23.910 E(ELEC)=116.387 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=7.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17643.267 E(kin)=3823.064 temperature=174.191 | | Etotal =-21466.331 grad(E)=21.826 E(BOND)=1770.278 E(ANGL)=1350.282 | | E(DIHE)=4135.073 E(IMPR)=327.004 E(VDW )=1302.880 E(ELEC)=-30436.620 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=76.305 | | 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)=-17633.172 E(kin)=3845.253 temperature=175.202 | | Etotal =-21478.425 grad(E)=21.612 E(BOND)=1737.454 E(ANGL)=1330.937 | | E(DIHE)=4134.894 E(IMPR)=313.586 E(VDW )=1271.897 E(ELEC)=-30369.091 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=92.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.411 E(kin)=26.411 temperature=1.203 | | Etotal =33.139 grad(E)=0.146 E(BOND)=26.929 E(ANGL)=16.451 | | E(DIHE)=6.083 E(IMPR)=6.248 E(VDW )=34.876 E(ELEC)=36.310 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=8.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17524.479 E(kin)=3862.946 temperature=176.008 | | Etotal =-21387.425 grad(E)=21.786 E(BOND)=1745.075 E(ANGL)=1330.317 | | E(DIHE)=4142.843 E(IMPR)=315.618 E(VDW )=1300.293 E(ELEC)=-30324.292 | | E(HARM)=0.000 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=93.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.066 E(kin)=39.952 temperature=1.820 | | Etotal =144.994 grad(E)=0.301 E(BOND)=33.166 E(ANGL)=31.524 | | E(DIHE)=8.906 E(IMPR)=9.471 E(VDW )=31.648 E(ELEC)=105.632 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=7.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.01047 0.02135 -0.03429 ang. mom. [amu A/ps] :-101163.03965 2412.35093 31575.72653 kin. ener. [Kcal/mol] : 0.76622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-18127.949 E(kin)=3290.670 temperature=149.934 | | Etotal =-21418.619 grad(E)=21.986 E(BOND)=1753.723 E(ANGL)=1401.072 | | E(DIHE)=4135.073 E(IMPR)=340.482 E(VDW )=1302.880 E(ELEC)=-30436.620 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=76.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1026022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18744.011 E(kin)=3308.368 temperature=150.740 | | Etotal =-22052.379 grad(E)=20.184 E(BOND)=1620.742 E(ANGL)=1215.588 | | E(DIHE)=4120.304 E(IMPR)=273.854 E(VDW )=1393.500 E(ELEC)=-30781.518 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=95.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18542.434 E(kin)=3366.323 temperature=153.380 | | Etotal =-21908.757 grad(E)=20.498 E(BOND)=1630.658 E(ANGL)=1229.779 | | E(DIHE)=4131.000 E(IMPR)=290.781 E(VDW )=1298.901 E(ELEC)=-30594.107 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=94.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.280 E(kin)=55.371 temperature=2.523 | | Etotal =144.179 grad(E)=0.327 E(BOND)=33.921 E(ANGL)=44.582 | | E(DIHE)=7.715 E(IMPR)=11.551 E(VDW )=37.767 E(ELEC)=97.711 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18853.615 E(kin)=3318.268 temperature=151.191 | | Etotal =-22171.882 grad(E)=20.036 E(BOND)=1622.811 E(ANGL)=1126.657 | | E(DIHE)=4152.740 E(IMPR)=288.195 E(VDW )=1410.130 E(ELEC)=-30871.899 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=91.753 | | 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)=-18800.682 E(kin)=3305.770 temperature=150.622 | | Etotal =-22106.452 grad(E)=20.137 E(BOND)=1606.431 E(ANGL)=1186.772 | | E(DIHE)=4138.833 E(IMPR)=285.689 E(VDW )=1452.815 E(ELEC)=-30881.159 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=96.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.249 E(kin)=22.841 temperature=1.041 | | Etotal =43.351 grad(E)=0.199 E(BOND)=23.411 E(ANGL)=21.723 | | E(DIHE)=4.978 E(IMPR)=8.356 E(VDW )=24.023 E(ELEC)=46.236 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=5.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18671.558 E(kin)=3336.047 temperature=152.001 | | Etotal =-22007.604 grad(E)=20.318 E(BOND)=1618.545 E(ANGL)=1208.275 | | E(DIHE)=4134.916 E(IMPR)=288.235 E(VDW )=1375.858 E(ELEC)=-30737.633 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=95.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.324 E(kin)=52.062 temperature=2.372 | | Etotal =145.273 grad(E)=0.325 E(BOND)=31.561 E(ANGL)=41.135 | | E(DIHE)=7.582 E(IMPR)=10.398 E(VDW )=83.211 E(ELEC)=162.611 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=6.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18919.063 E(kin)=3286.344 temperature=149.736 | | Etotal =-22205.408 grad(E)=19.892 E(BOND)=1612.055 E(ANGL)=1170.537 | | E(DIHE)=4138.145 E(IMPR)=291.896 E(VDW )=1396.538 E(ELEC)=-30911.682 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=90.046 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18896.328 E(kin)=3299.190 temperature=150.322 | | Etotal =-22195.518 grad(E)=19.987 E(BOND)=1595.347 E(ANGL)=1170.964 | | E(DIHE)=4143.967 E(IMPR)=282.360 E(VDW )=1421.005 E(ELEC)=-30904.280 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=85.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.482 E(kin)=19.598 temperature=0.893 | | Etotal =22.517 grad(E)=0.154 E(BOND)=13.934 E(ANGL)=17.143 | | E(DIHE)=7.620 E(IMPR)=7.918 E(VDW )=21.702 E(ELEC)=29.231 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18746.481 E(kin)=3323.761 temperature=151.441 | | Etotal =-22070.242 grad(E)=20.208 E(BOND)=1610.812 E(ANGL)=1195.838 | | E(DIHE)=4137.933 E(IMPR)=286.276 E(VDW )=1390.907 E(ELEC)=-30793.182 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=92.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.670 E(kin)=47.296 temperature=2.155 | | Etotal =148.612 grad(E)=0.320 E(BOND)=29.126 E(ANGL)=39.184 | | E(DIHE)=8.711 E(IMPR)=10.032 E(VDW )=72.291 E(ELEC)=155.192 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=7.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18856.073 E(kin)=3312.561 temperature=150.931 | | Etotal =-22168.634 grad(E)=20.081 E(BOND)=1611.229 E(ANGL)=1198.701 | | E(DIHE)=4121.216 E(IMPR)=299.653 E(VDW )=1405.653 E(ELEC)=-30899.933 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=83.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18868.225 E(kin)=3285.823 temperature=149.713 | | Etotal =-22154.048 grad(E)=19.998 E(BOND)=1599.892 E(ANGL)=1182.672 | | E(DIHE)=4136.308 E(IMPR)=286.144 E(VDW )=1388.313 E(ELEC)=-30848.477 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=92.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.255 E(kin)=22.142 temperature=1.009 | | Etotal =25.356 grad(E)=0.176 E(BOND)=21.307 E(ANGL)=18.808 | | E(DIHE)=7.158 E(IMPR)=9.514 E(VDW )=22.607 E(ELEC)=44.193 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=3.755 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18776.917 E(kin)=3314.276 temperature=151.009 | | Etotal =-22091.194 grad(E)=20.155 E(BOND)=1608.082 E(ANGL)=1192.547 | | E(DIHE)=4137.527 E(IMPR)=286.243 E(VDW )=1390.259 E(ELEC)=-30807.006 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=92.172 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.582 E(kin)=45.498 temperature=2.073 | | Etotal =134.320 grad(E)=0.305 E(BOND)=27.787 E(ANGL)=35.672 | | E(DIHE)=8.380 E(IMPR)=9.905 E(VDW )=63.628 E(ELEC)=138.293 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=6.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.01476 -0.02100 -0.01182 ang. mom. [amu A/ps] : -12704.59583 -34198.01488 53081.72235 kin. ener. [Kcal/mol] : 0.35136 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-19353.902 E(kin)=2758.758 temperature=125.698 | | Etotal =-22112.660 grad(E)=20.309 E(BOND)=1611.229 E(ANGL)=1245.263 | | E(DIHE)=4121.216 E(IMPR)=309.065 E(VDW )=1405.653 E(ELEC)=-30899.933 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=83.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19965.119 E(kin)=2753.582 temperature=125.462 | | Etotal =-22718.701 grad(E)=18.592 E(BOND)=1502.183 E(ANGL)=1050.858 | | E(DIHE)=4137.709 E(IMPR)=267.855 E(VDW )=1482.568 E(ELEC)=-31258.158 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=94.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19747.730 E(kin)=2817.432 temperature=128.371 | | Etotal =-22565.162 grad(E)=18.765 E(BOND)=1488.584 E(ANGL)=1089.612 | | E(DIHE)=4137.224 E(IMPR)=263.778 E(VDW )=1438.216 E(ELEC)=-31078.136 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=87.354 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.703 E(kin)=45.024 temperature=2.051 | | Etotal =147.146 grad(E)=0.422 E(BOND)=26.713 E(ANGL)=45.310 | | E(DIHE)=8.886 E(IMPR)=13.062 E(VDW )=36.864 E(ELEC)=126.192 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20085.784 E(kin)=2762.733 temperature=125.879 | | Etotal =-22848.517 grad(E)=18.164 E(BOND)=1480.353 E(ANGL)=990.377 | | E(DIHE)=4135.317 E(IMPR)=256.161 E(VDW )=1478.036 E(ELEC)=-31291.897 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=93.977 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20032.619 E(kin)=2757.721 temperature=125.651 | | Etotal =-22790.341 grad(E)=18.286 E(BOND)=1462.501 E(ANGL)=1034.423 | | E(DIHE)=4138.131 E(IMPR)=251.292 E(VDW )=1484.648 E(ELEC)=-31258.939 | | E(HARM)=0.000 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=89.578 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.243 E(kin)=18.043 temperature=0.822 | | Etotal =34.956 grad(E)=0.172 E(BOND)=26.727 E(ANGL)=20.703 | | E(DIHE)=4.156 E(IMPR)=7.020 E(VDW )=18.080 E(ELEC)=29.240 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19890.175 E(kin)=2787.576 temperature=127.011 | | Etotal =-22677.751 grad(E)=18.525 E(BOND)=1475.543 E(ANGL)=1062.018 | | E(DIHE)=4137.677 E(IMPR)=257.535 E(VDW )=1461.432 E(ELEC)=-31168.537 | | E(HARM)=0.000 E(CDIH)=8.115 E(NCS )=0.000 E(NOE )=88.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.180 E(kin)=45.472 temperature=2.072 | | Etotal =155.285 grad(E)=0.401 E(BOND)=29.733 E(ANGL)=44.746 | | E(DIHE)=6.951 E(IMPR)=12.203 E(VDW )=37.174 E(ELEC)=128.694 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=4.253 | | 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 1031974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20091.253 E(kin)=2775.563 temperature=126.464 | | Etotal =-22866.816 grad(E)=18.080 E(BOND)=1427.068 E(ANGL)=1051.180 | | E(DIHE)=4121.700 E(IMPR)=252.247 E(VDW )=1558.910 E(ELEC)=-31373.497 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=88.331 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20091.238 E(kin)=2744.468 temperature=125.047 | | Etotal =-22835.706 grad(E)=18.176 E(BOND)=1457.209 E(ANGL)=1043.454 | | E(DIHE)=4133.442 E(IMPR)=253.121 E(VDW )=1547.564 E(ELEC)=-31368.606 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=89.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.676 E(kin)=17.000 temperature=0.775 | | Etotal =19.083 grad(E)=0.131 E(BOND)=28.830 E(ANGL)=14.021 | | E(DIHE)=5.854 E(IMPR)=8.062 E(VDW )=44.304 E(ELEC)=49.633 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=3.094 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19957.196 E(kin)=2773.207 temperature=126.356 | | Etotal =-22730.403 grad(E)=18.409 E(BOND)=1469.431 E(ANGL)=1055.830 | | E(DIHE)=4136.265 E(IMPR)=256.064 E(VDW )=1490.143 E(ELEC)=-31235.227 | | E(HARM)=0.000 E(CDIH)=8.357 E(NCS )=0.000 E(NOE )=88.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.121 E(kin)=43.449 temperature=1.980 | | Etotal =147.449 grad(E)=0.375 E(BOND)=30.678 E(ANGL)=38.431 | | E(DIHE)=6.901 E(IMPR)=11.192 E(VDW )=56.782 E(ELEC)=144.075 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=3.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1033123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20108.446 E(kin)=2775.548 temperature=126.463 | | Etotal =-22883.994 grad(E)=18.220 E(BOND)=1450.394 E(ANGL)=1035.491 | | E(DIHE)=4128.404 E(IMPR)=253.207 E(VDW )=1545.465 E(ELEC)=-31404.045 | | E(HARM)=0.000 E(CDIH)=10.238 E(NCS )=0.000 E(NOE )=96.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20107.839 E(kin)=2746.126 temperature=125.122 | | Etotal =-22853.965 grad(E)=18.129 E(BOND)=1453.950 E(ANGL)=1052.860 | | E(DIHE)=4124.402 E(IMPR)=257.782 E(VDW )=1514.069 E(ELEC)=-31357.708 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=92.197 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.460 E(kin)=13.983 temperature=0.637 | | Etotal =13.260 grad(E)=0.087 E(BOND)=25.853 E(ANGL)=17.435 | | E(DIHE)=4.625 E(IMPR)=5.493 E(VDW )=26.770 E(ELEC)=41.537 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=4.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19994.857 E(kin)=2766.437 temperature=126.048 | | Etotal =-22761.293 grad(E)=18.339 E(BOND)=1465.561 E(ANGL)=1055.087 | | E(DIHE)=4133.300 E(IMPR)=256.493 E(VDW )=1496.124 E(ELEC)=-31265.847 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=89.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.295 E(kin)=40.028 temperature=1.824 | | Etotal =138.610 grad(E)=0.349 E(BOND)=30.296 E(ANGL)=34.429 | | E(DIHE)=8.213 E(IMPR)=10.102 E(VDW )=52.006 E(ELEC)=137.158 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=4.316 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.00896 0.00927 0.00574 ang. mom. [amu A/ps] : 137120.28128 -79383.16932 203075.50922 kin. ener. [Kcal/mol] : 0.08759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-20661.362 E(kin)=2185.627 temperature=99.584 | | Etotal =-22846.989 grad(E)=18.361 E(BOND)=1450.394 E(ANGL)=1072.496 | | E(DIHE)=4128.404 E(IMPR)=253.207 E(VDW )=1545.465 E(ELEC)=-31404.045 | | E(HARM)=0.000 E(CDIH)=10.238 E(NCS )=0.000 E(NOE )=96.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21227.860 E(kin)=2220.005 temperature=101.151 | | Etotal =-23447.865 grad(E)=16.333 E(BOND)=1316.616 E(ANGL)=921.113 | | E(DIHE)=4122.840 E(IMPR)=223.291 E(VDW )=1640.450 E(ELEC)=-31765.349 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=88.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21024.755 E(kin)=2263.457 temperature=103.130 | | Etotal =-23288.212 grad(E)=16.850 E(BOND)=1349.214 E(ANGL)=957.644 | | E(DIHE)=4126.373 E(IMPR)=226.456 E(VDW )=1554.713 E(ELEC)=-31595.960 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=86.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.933 E(kin)=42.117 temperature=1.919 | | Etotal =144.183 grad(E)=0.416 E(BOND)=22.511 E(ANGL)=31.008 | | E(DIHE)=3.253 E(IMPR)=8.198 E(VDW )=37.458 E(ELEC)=110.522 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=5.545 | | 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 1035937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21286.718 E(kin)=2173.802 temperature=99.045 | | Etotal =-23460.520 grad(E)=16.391 E(BOND)=1348.697 E(ANGL)=879.089 | | E(DIHE)=4134.083 E(IMPR)=227.514 E(VDW )=1615.538 E(ELEC)=-31759.181 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=85.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21260.744 E(kin)=2200.765 temperature=100.274 | | Etotal =-23461.509 grad(E)=16.458 E(BOND)=1325.824 E(ANGL)=911.859 | | E(DIHE)=4130.440 E(IMPR)=221.683 E(VDW )=1628.976 E(ELEC)=-31774.785 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=87.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.552 E(kin)=16.029 temperature=0.730 | | Etotal =26.884 grad(E)=0.163 E(BOND)=10.971 E(ANGL)=13.057 | | E(DIHE)=3.507 E(IMPR)=4.665 E(VDW )=20.357 E(ELEC)=16.952 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21142.750 E(kin)=2232.111 temperature=101.702 | | Etotal =-23374.860 grad(E)=16.654 E(BOND)=1337.519 E(ANGL)=934.751 | | E(DIHE)=4128.407 E(IMPR)=224.069 E(VDW )=1591.845 E(ELEC)=-31685.373 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=86.984 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.268 E(kin)=44.699 temperature=2.037 | | Etotal =135.143 grad(E)=0.372 E(BOND)=21.221 E(ANGL)=33.016 | | E(DIHE)=3.947 E(IMPR)=7.084 E(VDW )=47.828 E(ELEC)=119.356 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21315.079 E(kin)=2215.715 temperature=100.955 | | Etotal =-23530.794 grad(E)=16.385 E(BOND)=1319.739 E(ANGL)=888.695 | | E(DIHE)=4135.445 E(IMPR)=218.904 E(VDW )=1598.402 E(ELEC)=-31787.699 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=88.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21295.259 E(kin)=2199.443 temperature=100.214 | | Etotal =-23494.702 grad(E)=16.413 E(BOND)=1323.508 E(ANGL)=892.425 | | E(DIHE)=4137.085 E(IMPR)=219.691 E(VDW )=1608.047 E(ELEC)=-31767.103 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=83.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.915 E(kin)=13.534 temperature=0.617 | | Etotal =20.027 grad(E)=0.149 E(BOND)=10.735 E(ANGL)=15.116 | | E(DIHE)=3.579 E(IMPR)=4.397 E(VDW )=10.520 E(ELEC)=15.509 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21193.586 E(kin)=2221.222 temperature=101.206 | | Etotal =-23414.808 grad(E)=16.574 E(BOND)=1332.849 E(ANGL)=920.643 | | E(DIHE)=4131.299 E(IMPR)=222.610 E(VDW )=1597.245 E(ELEC)=-31712.616 | | E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=85.861 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.169 E(kin)=40.376 temperature=1.840 | | Etotal =124.503 grad(E)=0.335 E(BOND)=19.552 E(ANGL)=34.655 | | E(DIHE)=5.603 E(IMPR)=6.645 E(VDW )=40.252 E(ELEC)=105.175 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21294.861 E(kin)=2182.150 temperature=99.426 | | Etotal =-23477.011 grad(E)=16.698 E(BOND)=1333.197 E(ANGL)=919.044 | | E(DIHE)=4128.370 E(IMPR)=225.218 E(VDW )=1593.313 E(ELEC)=-31767.206 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=84.128 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21306.918 E(kin)=2192.172 temperature=99.882 | | Etotal =-23499.091 grad(E)=16.389 E(BOND)=1321.616 E(ANGL)=911.327 | | E(DIHE)=4130.434 E(IMPR)=225.720 E(VDW )=1581.104 E(ELEC)=-31759.307 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=83.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.205 E(kin)=19.074 temperature=0.869 | | Etotal =22.770 grad(E)=0.241 E(BOND)=13.000 E(ANGL)=17.919 | | E(DIHE)=4.979 E(IMPR)=6.214 E(VDW )=10.763 E(ELEC)=19.472 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=2.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21221.919 E(kin)=2213.959 temperature=100.875 | | Etotal =-23435.878 grad(E)=16.528 E(BOND)=1330.041 E(ANGL)=918.314 | | E(DIHE)=4131.083 E(IMPR)=223.387 E(VDW )=1593.210 E(ELEC)=-31724.289 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=85.196 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.631 E(kin)=38.364 temperature=1.748 | | Etotal =114.400 grad(E)=0.324 E(BOND)=18.778 E(ANGL)=31.580 | | E(DIHE)=5.466 E(IMPR)=6.677 E(VDW )=35.958 E(ELEC)=93.808 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=3.964 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : -0.00013 -0.00545 -0.01600 ang. mom. [amu A/ps] : 58776.71505 90408.70626 20695.51879 kin. ener. [Kcal/mol] : 0.12573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-21836.103 E(kin)=1640.908 temperature=74.765 | | Etotal =-23477.011 grad(E)=16.698 E(BOND)=1333.197 E(ANGL)=919.044 | | E(DIHE)=4128.370 E(IMPR)=225.218 E(VDW )=1593.313 E(ELEC)=-31767.206 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=84.128 | | 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 1042308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22422.721 E(kin)=1677.632 temperature=76.438 | | Etotal =-24100.353 grad(E)=14.366 E(BOND)=1195.216 E(ANGL)=785.264 | | E(DIHE)=4123.026 E(IMPR)=183.038 E(VDW )=1669.080 E(ELEC)=-32143.087 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=81.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22212.551 E(kin)=1717.600 temperature=78.259 | | Etotal =-23930.151 grad(E)=14.805 E(BOND)=1219.052 E(ANGL)=805.401 | | E(DIHE)=4126.528 E(IMPR)=199.428 E(VDW )=1588.921 E(ELEC)=-31956.718 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=81.069 | | 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)=177.212 E(kin)=43.934 temperature=2.002 | | Etotal =145.078 grad(E)=0.506 E(BOND)=22.707 E(ANGL)=31.997 | | E(DIHE)=2.350 E(IMPR)=11.936 E(VDW )=35.076 E(ELEC)=114.229 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=1.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22502.187 E(kin)=1657.252 temperature=75.510 | | Etotal =-24159.439 grad(E)=14.108 E(BOND)=1212.703 E(ANGL)=764.097 | | E(DIHE)=4123.152 E(IMPR)=186.437 E(VDW )=1745.127 E(ELEC)=-32275.002 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=77.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22469.480 E(kin)=1654.874 temperature=75.401 | | Etotal =-24124.354 grad(E)=14.288 E(BOND)=1197.704 E(ANGL)=770.009 | | E(DIHE)=4122.876 E(IMPR)=186.006 E(VDW )=1733.043 E(ELEC)=-32221.458 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=80.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.665 E(kin)=15.901 temperature=0.724 | | Etotal =25.065 grad(E)=0.235 E(BOND)=10.668 E(ANGL)=15.909 | | E(DIHE)=3.488 E(IMPR)=3.767 E(VDW )=30.109 E(ELEC)=44.965 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22341.016 E(kin)=1686.237 temperature=76.830 | | Etotal =-24027.253 grad(E)=14.547 E(BOND)=1208.378 E(ANGL)=787.705 | | E(DIHE)=4124.702 E(IMPR)=192.717 E(VDW )=1660.982 E(ELEC)=-32089.088 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=80.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.052 E(kin)=45.554 temperature=2.076 | | Etotal =142.361 grad(E)=0.472 E(BOND)=20.704 E(ANGL)=30.848 | | E(DIHE)=3.490 E(IMPR)=11.107 E(VDW )=79.128 E(ELEC)=158.294 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=2.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22517.469 E(kin)=1656.403 temperature=75.471 | | Etotal =-24173.872 grad(E)=14.042 E(BOND)=1177.890 E(ANGL)=770.434 | | E(DIHE)=4125.285 E(IMPR)=191.444 E(VDW )=1738.336 E(ELEC)=-32271.504 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=87.566 | | 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)=-22528.116 E(kin)=1647.936 temperature=75.085 | | Etotal =-24176.052 grad(E)=14.150 E(BOND)=1188.101 E(ANGL)=764.242 | | E(DIHE)=4127.936 E(IMPR)=188.392 E(VDW )=1740.160 E(ELEC)=-32274.531 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=83.738 | | 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)=12.121 E(kin)=13.640 temperature=0.622 | | Etotal =15.528 grad(E)=0.134 E(BOND)=11.411 E(ANGL)=11.539 | | E(DIHE)=2.501 E(IMPR)=4.571 E(VDW )=4.154 E(ELEC)=14.176 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=3.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22403.382 E(kin)=1673.470 temperature=76.249 | | Etotal =-24076.852 grad(E)=14.414 E(BOND)=1201.619 E(ANGL)=779.884 | | E(DIHE)=4125.780 E(IMPR)=191.275 E(VDW )=1687.375 E(ELEC)=-32150.902 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=81.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.583 E(kin)=42.088 temperature=1.918 | | Etotal =136.058 grad(E)=0.435 E(BOND)=20.507 E(ANGL)=28.304 | | E(DIHE)=3.539 E(IMPR)=9.663 E(VDW )=74.653 E(ELEC)=156.249 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=2.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22493.391 E(kin)=1645.050 temperature=74.954 | | Etotal =-24138.440 grad(E)=14.177 E(BOND)=1189.214 E(ANGL)=779.111 | | E(DIHE)=4126.668 E(IMPR)=191.917 E(VDW )=1723.866 E(ELEC)=-32240.550 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=83.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22507.490 E(kin)=1642.901 temperature=74.856 | | Etotal =-24150.390 grad(E)=14.194 E(BOND)=1191.332 E(ANGL)=772.878 | | E(DIHE)=4126.050 E(IMPR)=189.746 E(VDW )=1732.297 E(ELEC)=-32251.361 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=82.143 | | 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)=5.740 E(kin)=9.074 temperature=0.413 | | Etotal =10.833 grad(E)=0.069 E(BOND)=9.939 E(ANGL)=6.390 | | E(DIHE)=3.694 E(IMPR)=4.607 E(VDW )=4.618 E(ELEC)=13.004 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=3.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22429.409 E(kin)=1665.828 temperature=75.900 | | Etotal =-24095.237 grad(E)=14.359 E(BOND)=1199.047 E(ANGL)=778.133 | | E(DIHE)=4125.847 E(IMPR)=190.893 E(VDW )=1698.605 E(ELEC)=-32176.017 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=81.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.309 E(kin)=39.043 temperature=1.779 | | Etotal =122.177 grad(E)=0.390 E(BOND)=18.972 E(ANGL)=24.905 | | E(DIHE)=3.581 E(IMPR)=8.705 E(VDW )=67.554 E(ELEC)=142.284 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.01612 -0.00159 -0.00800 ang. mom. [amu A/ps] : -96455.16102 96342.50832 42644.83679 kin. ener. [Kcal/mol] : 0.14362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-23035.457 E(kin)=1102.983 temperature=50.255 | | Etotal =-24138.440 grad(E)=14.177 E(BOND)=1189.214 E(ANGL)=779.111 | | E(DIHE)=4126.668 E(IMPR)=191.917 E(VDW )=1723.866 E(ELEC)=-32240.550 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=83.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23627.007 E(kin)=1122.746 temperature=51.156 | | Etotal =-24749.753 grad(E)=11.560 E(BOND)=1065.752 E(ANGL)=640.106 | | E(DIHE)=4117.131 E(IMPR)=159.251 E(VDW )=1771.829 E(ELEC)=-32593.150 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=80.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23411.665 E(kin)=1169.147 temperature=53.270 | | Etotal =-24580.812 grad(E)=12.120 E(BOND)=1088.298 E(ANGL)=675.150 | | E(DIHE)=4122.024 E(IMPR)=162.083 E(VDW )=1720.730 E(ELEC)=-32431.871 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=76.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.751 E(kin)=39.839 temperature=1.815 | | Etotal =148.599 grad(E)=0.535 E(BOND)=27.307 E(ANGL)=31.695 | | E(DIHE)=3.792 E(IMPR)=6.481 E(VDW )=23.752 E(ELEC)=99.927 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=2.419 | | 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 1047335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23707.035 E(kin)=1111.419 temperature=50.640 | | Etotal =-24818.454 grad(E)=11.278 E(BOND)=1093.379 E(ANGL)=615.997 | | E(DIHE)=4122.777 E(IMPR)=147.029 E(VDW )=1859.977 E(ELEC)=-32742.610 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=78.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23677.026 E(kin)=1106.659 temperature=50.423 | | Etotal =-24783.685 grad(E)=11.470 E(BOND)=1058.157 E(ANGL)=629.616 | | E(DIHE)=4122.309 E(IMPR)=155.894 E(VDW )=1830.848 E(ELEC)=-32666.535 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=80.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.256 E(kin)=12.187 temperature=0.555 | | Etotal =20.377 grad(E)=0.197 E(BOND)=13.725 E(ANGL)=11.088 | | E(DIHE)=3.151 E(IMPR)=3.650 E(VDW )=30.088 E(ELEC)=41.211 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=2.202 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23544.345 E(kin)=1137.903 temperature=51.847 | | Etotal =-24682.248 grad(E)=11.795 E(BOND)=1073.228 E(ANGL)=652.383 | | E(DIHE)=4122.167 E(IMPR)=158.988 E(VDW )=1775.789 E(ELEC)=-32549.203 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=78.779 | | 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 100 steps ----------------------- | E(kin)+E(total)=184.783 E(kin)=42.942 temperature=1.957 | | Etotal =146.757 grad(E)=0.518 E(BOND)=26.347 E(ANGL)=32.895 | | E(DIHE)=3.489 E(IMPR)=6.102 E(VDW )=61.369 E(ELEC)=140.031 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=2.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1048216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23702.799 E(kin)=1101.339 temperature=50.181 | | Etotal =-24804.138 grad(E)=11.325 E(BOND)=1068.954 E(ANGL)=628.304 | | E(DIHE)=4106.408 E(IMPR)=152.248 E(VDW )=1806.496 E(ELEC)=-32653.485 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=81.672 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23711.322 E(kin)=1096.597 temperature=49.964 | | Etotal =-24807.918 grad(E)=11.397 E(BOND)=1058.657 E(ANGL)=629.393 | | E(DIHE)=4115.205 E(IMPR)=152.942 E(VDW )=1835.391 E(ELEC)=-32682.551 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=77.346 | | 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)=5.667 E(kin)=9.636 temperature=0.439 | | Etotal =11.595 grad(E)=0.158 E(BOND)=11.060 E(ANGL)=9.051 | | E(DIHE)=4.838 E(IMPR)=3.266 E(VDW )=12.728 E(ELEC)=24.776 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=1.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23600.004 E(kin)=1124.134 temperature=51.219 | | Etotal =-24724.138 grad(E)=11.662 E(BOND)=1068.371 E(ANGL)=644.720 | | E(DIHE)=4119.846 E(IMPR)=156.973 E(VDW )=1795.656 E(ELEC)=-32593.652 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=78.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.205 E(kin)=40.490 temperature=1.845 | | Etotal =133.839 grad(E)=0.472 E(BOND)=23.467 E(ANGL)=29.431 | | E(DIHE)=5.166 E(IMPR)=6.042 E(VDW )=57.916 E(ELEC)=131.258 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23660.682 E(kin)=1077.941 temperature=49.114 | | Etotal =-24738.623 grad(E)=11.795 E(BOND)=1072.437 E(ANGL)=655.197 | | E(DIHE)=4107.699 E(IMPR)=161.502 E(VDW )=1730.006 E(ELEC)=-32544.990 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=74.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23682.253 E(kin)=1092.195 temperature=49.764 | | Etotal =-24774.448 grad(E)=11.475 E(BOND)=1057.272 E(ANGL)=639.474 | | E(DIHE)=4110.446 E(IMPR)=157.645 E(VDW )=1754.187 E(ELEC)=-32578.732 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=79.523 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.465 E(kin)=8.103 temperature=0.369 | | Etotal =16.962 grad(E)=0.135 E(BOND)=11.317 E(ANGL)=8.497 | | E(DIHE)=3.578 E(IMPR)=5.262 E(VDW )=20.850 E(ELEC)=32.932 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=2.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23620.566 E(kin)=1116.149 temperature=50.855 | | Etotal =-24736.716 grad(E)=11.615 E(BOND)=1065.596 E(ANGL)=643.408 | | E(DIHE)=4117.496 E(IMPR)=157.141 E(VDW )=1785.289 E(ELEC)=-32589.922 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=78.607 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.815 E(kin)=37.912 temperature=1.727 | | Etotal =118.242 grad(E)=0.422 E(BOND)=21.637 E(ANGL)=25.939 | | E(DIHE)=6.307 E(IMPR)=5.864 E(VDW )=54.284 E(ELEC)=115.040 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=2.673 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00929 0.00211 -0.01104 ang. mom. [amu A/ps] : 34827.97780 -6050.13680 72507.50497 kin. ener. [Kcal/mol] : 0.09355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 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)=-24183.775 E(kin)=554.848 temperature=25.281 | | Etotal =-24738.623 grad(E)=11.795 E(BOND)=1072.437 E(ANGL)=655.197 | | E(DIHE)=4107.699 E(IMPR)=161.502 E(VDW )=1730.006 E(ELEC)=-32544.990 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=74.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24793.409 E(kin)=571.043 temperature=26.019 | | Etotal =-25364.451 grad(E)=8.132 E(BOND)=937.852 E(ANGL)=504.993 | | E(DIHE)=4098.591 E(IMPR)=123.959 E(VDW )=1812.491 E(ELEC)=-32924.567 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=78.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24580.967 E(kin)=622.604 temperature=28.368 | | Etotal =-25203.571 grad(E)=8.855 E(BOND)=947.605 E(ANGL)=538.742 | | E(DIHE)=4106.160 E(IMPR)=129.499 E(VDW )=1730.073 E(ELEC)=-32736.231 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=75.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.075 E(kin)=44.333 temperature=2.020 | | Etotal =145.652 grad(E)=0.730 E(BOND)=24.055 E(ANGL)=28.836 | | E(DIHE)=2.904 E(IMPR)=7.698 E(VDW )=35.835 E(ELEC)=117.386 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=2.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1050321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24857.745 E(kin)=555.963 temperature=25.331 | | Etotal =-25413.708 grad(E)=7.752 E(BOND)=944.609 E(ANGL)=494.649 | | E(DIHE)=4109.846 E(IMPR)=119.837 E(VDW )=1922.629 E(ELEC)=-33084.954 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=74.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24835.082 E(kin)=555.948 temperature=25.331 | | Etotal =-25391.029 grad(E)=8.009 E(BOND)=924.463 E(ANGL)=504.367 | | E(DIHE)=4105.788 E(IMPR)=119.819 E(VDW )=1895.909 E(ELEC)=-33021.888 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=75.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.699 E(kin)=10.840 temperature=0.494 | | Etotal =16.667 grad(E)=0.235 E(BOND)=12.001 E(ANGL)=7.228 | | E(DIHE)=2.980 E(IMPR)=1.903 E(VDW )=33.697 E(ELEC)=47.251 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=1.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24708.024 E(kin)=589.276 temperature=26.849 | | Etotal =-25297.300 grad(E)=8.432 E(BOND)=936.034 E(ANGL)=521.554 | | E(DIHE)=4105.974 E(IMPR)=124.659 E(VDW )=1812.991 E(ELEC)=-32879.059 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=75.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.772 E(kin)=46.392 temperature=2.114 | | Etotal =139.754 grad(E)=0.688 E(BOND)=22.253 E(ANGL)=27.154 | | E(DIHE)=2.948 E(IMPR)=7.407 E(VDW )=89.918 E(ELEC)=168.541 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=1.858 | | 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 1051443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24842.525 E(kin)=553.296 temperature=25.210 | | Etotal =-25395.821 grad(E)=7.936 E(BOND)=931.637 E(ANGL)=499.483 | | E(DIHE)=4113.335 E(IMPR)=123.775 E(VDW )=1879.326 E(ELEC)=-33021.931 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=73.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24854.816 E(kin)=546.951 temperature=24.921 | | Etotal =-25401.768 grad(E)=7.941 E(BOND)=921.479 E(ANGL)=501.980 | | E(DIHE)=4112.720 E(IMPR)=120.821 E(VDW )=1890.333 E(ELEC)=-33027.762 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=73.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.178 E(kin)=7.207 temperature=0.328 | | Etotal =10.152 grad(E)=0.145 E(BOND)=10.294 E(ANGL)=5.306 | | E(DIHE)=2.502 E(IMPR)=2.051 E(VDW )=10.453 E(ELEC)=16.581 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=1.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24756.955 E(kin)=575.168 temperature=26.206 | | Etotal =-25332.123 grad(E)=8.268 E(BOND)=931.182 E(ANGL)=515.030 | | E(DIHE)=4108.223 E(IMPR)=123.380 E(VDW )=1838.772 E(ELEC)=-32928.627 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=75.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.794 E(kin)=43.014 temperature=1.960 | | Etotal =124.420 grad(E)=0.613 E(BOND)=20.311 E(ANGL)=24.209 | | E(DIHE)=4.242 E(IMPR)=6.423 E(VDW )=82.194 E(ELEC)=154.735 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=1.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1052882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24817.316 E(kin)=530.301 temperature=24.162 | | Etotal =-25347.617 grad(E)=8.416 E(BOND)=942.062 E(ANGL)=522.784 | | E(DIHE)=4117.010 E(IMPR)=124.959 E(VDW )=1819.965 E(ELEC)=-32954.865 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=74.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24834.658 E(kin)=545.430 temperature=24.852 | | Etotal =-25380.088 grad(E)=8.015 E(BOND)=921.505 E(ANGL)=512.293 | | E(DIHE)=4113.947 E(IMPR)=121.607 E(VDW )=1844.721 E(ELEC)=-32973.512 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=74.357 | | 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)=7.428 E(kin)=6.467 temperature=0.295 | | Etotal =11.327 grad(E)=0.145 E(BOND)=11.783 E(ANGL)=6.080 | | E(DIHE)=1.817 E(IMPR)=1.617 E(VDW )=18.016 E(ELEC)=24.107 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24776.381 E(kin)=567.733 temperature=25.868 | | Etotal =-25344.114 grad(E)=8.205 E(BOND)=928.763 E(ANGL)=514.346 | | E(DIHE)=4109.654 E(IMPR)=122.937 E(VDW )=1840.259 E(ELEC)=-32939.848 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=74.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.833 E(kin)=39.547 temperature=1.802 | | Etotal =109.881 grad(E)=0.547 E(BOND)=19.018 E(ANGL)=21.218 | | E(DIHE)=4.524 E(IMPR)=5.673 E(VDW )=71.796 E(ELEC)=135.942 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=1.858 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.45389 4.07594 -12.72736 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 22089 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25347.617 grad(E)=8.416 E(BOND)=942.062 E(ANGL)=522.784 | | E(DIHE)=4117.010 E(IMPR)=124.959 E(VDW )=1819.965 E(ELEC)=-32954.865 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=74.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25355.934 grad(E)=8.219 E(BOND)=938.105 E(ANGL)=519.486 | | E(DIHE)=4116.991 E(IMPR)=124.120 E(VDW )=1819.836 E(ELEC)=-32954.923 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=74.678 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25421.854 grad(E)=6.534 E(BOND)=905.983 E(ANGL)=493.636 | | E(DIHE)=4116.863 E(IMPR)=118.051 E(VDW )=1818.738 E(ELEC)=-32955.438 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=74.616 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25525.969 grad(E)=4.914 E(BOND)=842.416 E(ANGL)=457.666 | | E(DIHE)=4117.013 E(IMPR)=118.289 E(VDW )=1815.673 E(ELEC)=-32957.278 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=74.432 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25549.882 grad(E)=7.399 E(BOND)=811.896 E(ANGL)=449.689 | | E(DIHE)=4114.889 E(IMPR)=137.142 E(VDW )=1812.800 E(ELEC)=-32955.905 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=74.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25563.812 grad(E)=4.216 E(BOND)=820.020 E(ANGL)=451.412 | | E(DIHE)=4115.635 E(IMPR)=111.916 E(VDW )=1813.801 E(ELEC)=-32956.426 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=74.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25603.940 grad(E)=2.550 E(BOND)=800.831 E(ANGL)=439.485 | | E(DIHE)=4114.760 E(IMPR)=105.104 E(VDW )=1811.629 E(ELEC)=-32954.999 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=74.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25613.621 grad(E)=3.120 E(BOND)=795.353 E(ANGL)=434.511 | | E(DIHE)=4114.200 E(IMPR)=107.149 E(VDW )=1810.136 E(ELEC)=-32953.881 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=73.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-25623.187 grad(E)=4.797 E(BOND)=789.454 E(ANGL)=427.956 | | E(DIHE)=4113.992 E(IMPR)=113.993 E(VDW )=1807.229 E(ELEC)=-32954.227 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=73.521 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25630.156 grad(E)=2.637 E(BOND)=790.363 E(ANGL)=429.572 | | E(DIHE)=4113.994 E(IMPR)=103.095 E(VDW )=1808.313 E(ELEC)=-32954.087 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=73.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-25646.843 grad(E)=2.052 E(BOND)=784.889 E(ANGL)=424.864 | | E(DIHE)=4114.042 E(IMPR)=100.445 E(VDW )=1806.348 E(ELEC)=-32955.891 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=73.499 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25650.262 grad(E)=2.960 E(BOND)=783.182 E(ANGL)=422.736 | | E(DIHE)=4114.151 E(IMPR)=103.318 E(VDW )=1805.068 E(ELEC)=-32957.156 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=73.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25670.337 grad(E)=2.711 E(BOND)=780.813 E(ANGL)=417.298 | | E(DIHE)=4113.586 E(IMPR)=100.995 E(VDW )=1801.573 E(ELEC)=-32962.907 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=73.297 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25670.337 grad(E)=2.707 E(BOND)=780.810 E(ANGL)=417.302 | | E(DIHE)=4113.587 E(IMPR)=100.980 E(VDW )=1801.578 E(ELEC)=-32962.899 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=73.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25686.005 grad(E)=2.428 E(BOND)=780.145 E(ANGL)=414.118 | | E(DIHE)=4112.761 E(IMPR)=101.030 E(VDW )=1798.140 E(ELEC)=-32970.117 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=73.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25686.075 grad(E)=2.270 E(BOND)=779.982 E(ANGL)=414.177 | | E(DIHE)=4112.801 E(IMPR)=100.365 E(VDW )=1798.335 E(ELEC)=-32969.670 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=73.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25702.339 grad(E)=1.632 E(BOND)=779.461 E(ANGL)=411.430 | | E(DIHE)=4113.074 E(IMPR)=96.895 E(VDW )=1795.548 E(ELEC)=-32976.421 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=73.074 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25706.951 grad(E)=2.326 E(BOND)=782.480 E(ANGL)=410.962 | | E(DIHE)=4113.471 E(IMPR)=97.583 E(VDW )=1793.368 E(ELEC)=-32982.371 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=72.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25726.059 grad(E)=2.895 E(BOND)=785.070 E(ANGL)=407.080 | | E(DIHE)=4112.893 E(IMPR)=100.939 E(VDW )=1789.388 E(ELEC)=-32999.045 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=73.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25726.198 grad(E)=2.663 E(BOND)=784.457 E(ANGL)=407.058 | | E(DIHE)=4112.926 E(IMPR)=99.871 E(VDW )=1789.646 E(ELEC)=-32997.748 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=73.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-25738.841 grad(E)=3.142 E(BOND)=790.171 E(ANGL)=407.402 | | E(DIHE)=4112.466 E(IMPR)=101.357 E(VDW )=1786.753 E(ELEC)=-33014.685 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=73.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25740.528 grad(E)=2.238 E(BOND)=787.626 E(ANGL)=406.707 | | E(DIHE)=4112.548 E(IMPR)=97.961 E(VDW )=1787.360 E(ELEC)=-33010.373 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=73.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25753.190 grad(E)=1.708 E(BOND)=788.756 E(ANGL)=405.579 | | E(DIHE)=4112.261 E(IMPR)=96.313 E(VDW )=1785.981 E(ELEC)=-33019.372 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=72.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-25754.037 grad(E)=2.153 E(BOND)=790.164 E(ANGL)=405.688 | | E(DIHE)=4112.193 E(IMPR)=97.462 E(VDW )=1785.621 E(ELEC)=-33022.370 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=72.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25759.749 grad(E)=2.889 E(BOND)=794.364 E(ANGL)=405.996 | | E(DIHE)=4111.412 E(IMPR)=99.420 E(VDW )=1784.460 E(ELEC)=-33032.288 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=72.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25762.134 grad(E)=1.714 E(BOND)=792.047 E(ANGL)=405.373 | | E(DIHE)=4111.664 E(IMPR)=95.832 E(VDW )=1784.782 E(ELEC)=-33028.806 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=72.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25769.547 grad(E)=1.348 E(BOND)=790.847 E(ANGL)=404.167 | | E(DIHE)=4111.323 E(IMPR)=94.974 E(VDW )=1784.350 E(ELEC)=-33032.075 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=72.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25771.372 grad(E)=2.002 E(BOND)=790.806 E(ANGL)=403.798 | | E(DIHE)=4111.112 E(IMPR)=96.680 E(VDW )=1784.110 E(ELEC)=-33034.682 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=72.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-25780.345 grad(E)=2.089 E(BOND)=788.688 E(ANGL)=403.074 | | E(DIHE)=4111.040 E(IMPR)=97.118 E(VDW )=1783.491 E(ELEC)=-33040.398 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=72.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25780.352 grad(E)=2.030 E(BOND)=788.698 E(ANGL)=403.060 | | E(DIHE)=4111.041 E(IMPR)=96.941 E(VDW )=1783.501 E(ELEC)=-33040.238 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=72.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25790.153 grad(E)=1.488 E(BOND)=786.068 E(ANGL)=403.606 | | E(DIHE)=4111.250 E(IMPR)=95.187 E(VDW )=1783.469 E(ELEC)=-33046.020 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=72.197 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25790.236 grad(E)=1.624 E(BOND)=786.020 E(ANGL)=403.790 | | E(DIHE)=4111.285 E(IMPR)=95.517 E(VDW )=1783.496 E(ELEC)=-33046.599 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=72.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25798.194 grad(E)=1.114 E(BOND)=783.674 E(ANGL)=403.459 | | E(DIHE)=4111.198 E(IMPR)=94.417 E(VDW )=1783.861 E(ELEC)=-33050.652 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=71.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25798.759 grad(E)=1.391 E(BOND)=783.631 E(ANGL)=403.706 | | E(DIHE)=4111.198 E(IMPR)=94.972 E(VDW )=1784.054 E(ELEC)=-33052.053 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=71.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25803.964 grad(E)=1.771 E(BOND)=782.212 E(ANGL)=402.619 | | E(DIHE)=4111.306 E(IMPR)=95.628 E(VDW )=1784.795 E(ELEC)=-33056.001 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=71.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25804.114 grad(E)=1.505 E(BOND)=782.236 E(ANGL)=402.665 | | E(DIHE)=4111.286 E(IMPR)=94.956 E(VDW )=1784.671 E(ELEC)=-33055.437 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=71.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25810.524 grad(E)=1.258 E(BOND)=781.018 E(ANGL)=401.400 | | E(DIHE)=4111.459 E(IMPR)=93.812 E(VDW )=1785.532 E(ELEC)=-33059.172 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=71.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-25810.784 grad(E)=1.522 E(BOND)=781.031 E(ANGL)=401.291 | | E(DIHE)=4111.515 E(IMPR)=94.264 E(VDW )=1785.778 E(ELEC)=-33060.085 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=71.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-25818.147 grad(E)=1.645 E(BOND)=780.513 E(ANGL)=400.109 | | E(DIHE)=4111.575 E(IMPR)=94.053 E(VDW )=1787.560 E(ELEC)=-33067.274 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=71.348 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-25818.227 grad(E)=1.826 E(BOND)=780.633 E(ANGL)=400.089 | | E(DIHE)=4111.586 E(IMPR)=94.463 E(VDW )=1787.791 E(ELEC)=-33068.100 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=71.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-25823.315 grad(E)=1.940 E(BOND)=782.327 E(ANGL)=400.318 | | E(DIHE)=4111.352 E(IMPR)=94.977 E(VDW )=1790.451 E(ELEC)=-33078.044 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=71.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-25823.881 grad(E)=1.407 E(BOND)=781.623 E(ANGL)=400.070 | | E(DIHE)=4111.399 E(IMPR)=93.633 E(VDW )=1789.765 E(ELEC)=-33075.662 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=71.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25829.037 grad(E)=1.043 E(BOND)=781.927 E(ANGL)=399.565 | | E(DIHE)=4111.143 E(IMPR)=92.851 E(VDW )=1791.130 E(ELEC)=-33080.935 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=71.395 | | 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= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-25831.108 grad(E)=1.551 E(BOND)=783.485 E(ANGL)=399.673 | | E(DIHE)=4110.870 E(IMPR)=93.700 E(VDW )=1792.839 E(ELEC)=-33086.987 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=71.443 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25833.547 grad(E)=2.537 E(BOND)=786.559 E(ANGL)=398.889 | | E(DIHE)=4110.377 E(IMPR)=97.129 E(VDW )=1796.002 E(ELEC)=-33097.862 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=71.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-25835.455 grad(E)=1.396 E(BOND)=784.889 E(ANGL)=398.939 | | E(DIHE)=4110.563 E(IMPR)=93.693 E(VDW )=1794.678 E(ELEC)=-33093.539 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=71.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25840.418 grad(E)=0.945 E(BOND)=785.356 E(ANGL)=397.582 | | E(DIHE)=4110.332 E(IMPR)=93.058 E(VDW )=1796.339 E(ELEC)=-33098.408 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=71.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-25841.418 grad(E)=1.272 E(BOND)=786.460 E(ANGL)=397.088 | | E(DIHE)=4110.194 E(IMPR)=93.687 E(VDW )=1797.567 E(ELEC)=-33101.765 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=71.378 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-25845.203 grad(E)=1.587 E(BOND)=788.163 E(ANGL)=395.583 | | E(DIHE)=4109.672 E(IMPR)=94.520 E(VDW )=1800.291 E(ELEC)=-33108.742 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=71.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-25845.425 grad(E)=1.261 E(BOND)=787.656 E(ANGL)=395.763 | | E(DIHE)=4109.764 E(IMPR)=93.743 E(VDW )=1799.751 E(ELEC)=-33107.416 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=71.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-25849.943 grad(E)=0.992 E(BOND)=788.517 E(ANGL)=395.155 | | E(DIHE)=4109.271 E(IMPR)=93.444 E(VDW )=1801.971 E(ELEC)=-33113.600 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=71.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25850.043 grad(E)=1.142 E(BOND)=788.844 E(ANGL)=395.172 | | E(DIHE)=4109.190 E(IMPR)=93.740 E(VDW )=1802.374 E(ELEC)=-33114.666 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=71.372 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-25854.866 grad(E)=0.951 E(BOND)=788.244 E(ANGL)=394.961 | | E(DIHE)=4109.121 E(IMPR)=93.092 E(VDW )=1804.341 E(ELEC)=-33119.939 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=71.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-25855.254 grad(E)=1.235 E(BOND)=788.419 E(ANGL)=395.136 | | E(DIHE)=4109.125 E(IMPR)=93.523 E(VDW )=1805.126 E(ELEC)=-33121.912 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=71.323 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-25858.932 grad(E)=1.760 E(BOND)=786.965 E(ANGL)=394.802 | | E(DIHE)=4108.859 E(IMPR)=94.208 E(VDW )=1808.184 E(ELEC)=-33127.217 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=71.253 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-25859.280 grad(E)=1.332 E(BOND)=787.031 E(ANGL)=394.712 | | E(DIHE)=4108.909 E(IMPR)=93.354 E(VDW )=1807.458 E(ELEC)=-33126.017 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=71.265 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25862.144 grad(E)=1.393 E(BOND)=785.602 E(ANGL)=394.738 | | E(DIHE)=4108.480 E(IMPR)=93.751 E(VDW )=1809.724 E(ELEC)=-33129.577 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=71.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-25862.405 grad(E)=1.038 E(BOND)=785.750 E(ANGL)=394.625 | | E(DIHE)=4108.568 E(IMPR)=93.074 E(VDW )=1809.197 E(ELEC)=-33128.782 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=71.205 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25865.037 grad(E)=0.775 E(BOND)=784.657 E(ANGL)=394.552 | | E(DIHE)=4108.511 E(IMPR)=92.486 E(VDW )=1810.279 E(ELEC)=-33130.592 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=71.151 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25865.503 grad(E)=1.082 E(BOND)=784.301 E(ANGL)=394.699 | | E(DIHE)=4108.486 E(IMPR)=92.734 E(VDW )=1810.990 E(ELEC)=-33131.735 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=71.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-25867.664 grad(E)=1.339 E(BOND)=783.827 E(ANGL)=394.966 | | E(DIHE)=4108.604 E(IMPR)=92.685 E(VDW )=1812.849 E(ELEC)=-33135.595 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=71.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25867.882 grad(E)=0.997 E(BOND)=783.811 E(ANGL)=394.817 | | E(DIHE)=4108.571 E(IMPR)=92.213 E(VDW )=1812.404 E(ELEC)=-33134.699 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=71.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25870.764 grad(E)=0.741 E(BOND)=783.618 E(ANGL)=394.659 | | E(DIHE)=4108.434 E(IMPR)=92.042 E(VDW )=1813.674 E(ELEC)=-33138.219 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=70.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-25871.388 grad(E)=1.057 E(BOND)=783.905 E(ANGL)=394.837 | | E(DIHE)=4108.352 E(IMPR)=92.591 E(VDW )=1814.642 E(ELEC)=-33140.783 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=70.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-25873.959 grad(E)=1.430 E(BOND)=784.651 E(ANGL)=394.762 | | E(DIHE)=4108.521 E(IMPR)=93.384 E(VDW )=1816.941 E(ELEC)=-33147.125 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=70.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-25874.156 grad(E)=1.108 E(BOND)=784.357 E(ANGL)=394.691 | | E(DIHE)=4108.479 E(IMPR)=92.732 E(VDW )=1816.440 E(ELEC)=-33145.792 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=70.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25877.270 grad(E)=0.835 E(BOND)=784.915 E(ANGL)=394.491 | | E(DIHE)=4108.456 E(IMPR)=92.366 E(VDW )=1818.410 E(ELEC)=-33150.584 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=70.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25877.319 grad(E)=0.941 E(BOND)=785.097 E(ANGL)=394.528 | | E(DIHE)=4108.457 E(IMPR)=92.519 E(VDW )=1818.703 E(ELEC)=-33151.267 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=70.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25879.960 grad(E)=0.832 E(BOND)=785.595 E(ANGL)=394.146 | | E(DIHE)=4108.304 E(IMPR)=92.365 E(VDW )=1820.549 E(ELEC)=-33155.467 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=70.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25880.028 grad(E)=0.973 E(BOND)=785.800 E(ANGL)=394.138 | | E(DIHE)=4108.281 E(IMPR)=92.570 E(VDW )=1820.908 E(ELEC)=-33156.257 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=70.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-25881.714 grad(E)=1.455 E(BOND)=786.857 E(ANGL)=393.719 | | E(DIHE)=4108.481 E(IMPR)=93.010 E(VDW )=1823.446 E(ELEC)=-33161.809 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=70.515 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-25881.994 grad(E)=1.023 E(BOND)=786.443 E(ANGL)=393.746 | | E(DIHE)=4108.423 E(IMPR)=92.384 E(VDW )=1822.735 E(ELEC)=-33160.289 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=70.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25884.493 grad(E)=0.704 E(BOND)=787.079 E(ANGL)=393.388 | | E(DIHE)=4108.596 E(IMPR)=91.794 E(VDW )=1824.623 E(ELEC)=-33164.591 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=70.484 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-25884.690 grad(E)=0.889 E(BOND)=787.503 E(ANGL)=393.377 | | E(DIHE)=4108.671 E(IMPR)=91.954 E(VDW )=1825.344 E(ELEC)=-33166.183 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=70.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25886.927 grad(E)=0.902 E(BOND)=787.769 E(ANGL)=392.827 | | E(DIHE)=4108.621 E(IMPR)=92.146 E(VDW )=1827.403 E(ELEC)=-33170.237 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=70.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25886.951 grad(E)=1.001 E(BOND)=787.853 E(ANGL)=392.796 | | E(DIHE)=4108.617 E(IMPR)=92.307 E(VDW )=1827.648 E(ELEC)=-33170.707 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=70.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-25889.027 grad(E)=0.915 E(BOND)=788.001 E(ANGL)=392.243 | | E(DIHE)=4108.788 E(IMPR)=91.937 E(VDW )=1830.023 E(ELEC)=-33174.437 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=70.352 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25889.041 grad(E)=0.842 E(BOND)=787.952 E(ANGL)=392.262 | | E(DIHE)=4108.773 E(IMPR)=91.862 E(VDW )=1829.838 E(ELEC)=-33174.154 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=70.355 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25891.122 grad(E)=0.654 E(BOND)=787.200 E(ANGL)=391.811 | | E(DIHE)=4108.824 E(IMPR)=91.610 E(VDW )=1831.228 E(ELEC)=-33176.228 | | E(HARM)=0.000 E(CDIH)=4.083 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25891.523 grad(E)=0.935 E(BOND)=786.961 E(ANGL)=391.675 | | E(DIHE)=4108.869 E(IMPR)=91.952 E(VDW )=1832.191 E(ELEC)=-33177.618 | | E(HARM)=0.000 E(CDIH)=4.096 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-25893.236 grad(E)=1.110 E(BOND)=786.204 E(ANGL)=391.383 | | E(DIHE)=4108.768 E(IMPR)=92.804 E(VDW )=1834.708 E(ELEC)=-33181.646 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=70.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-25893.418 grad(E)=0.818 E(BOND)=786.267 E(ANGL)=391.381 | | E(DIHE)=4108.788 E(IMPR)=92.226 E(VDW )=1834.100 E(ELEC)=-33180.695 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=70.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25895.339 grad(E)=0.555 E(BOND)=785.725 E(ANGL)=391.349 | | E(DIHE)=4108.791 E(IMPR)=91.923 E(VDW )=1835.787 E(ELEC)=-33183.444 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=70.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-25895.560 grad(E)=0.720 E(BOND)=785.672 E(ANGL)=391.462 | | E(DIHE)=4108.803 E(IMPR)=92.102 E(VDW )=1836.604 E(ELEC)=-33184.742 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=70.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-25897.373 grad(E)=0.783 E(BOND)=785.252 E(ANGL)=391.482 | | E(DIHE)=4108.740 E(IMPR)=92.021 E(VDW )=1838.389 E(ELEC)=-33187.763 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=70.462 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25897.390 grad(E)=0.862 E(BOND)=785.253 E(ANGL)=391.511 | | E(DIHE)=4108.736 E(IMPR)=92.104 E(VDW )=1838.579 E(ELEC)=-33188.077 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=70.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-25898.855 grad(E)=1.041 E(BOND)=785.082 E(ANGL)=391.415 | | E(DIHE)=4108.546 E(IMPR)=92.248 E(VDW )=1840.574 E(ELEC)=-33191.258 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=70.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25898.915 grad(E)=0.856 E(BOND)=785.058 E(ANGL)=391.399 | | E(DIHE)=4108.576 E(IMPR)=92.017 E(VDW )=1840.237 E(ELEC)=-33190.731 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=70.473 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25900.813 grad(E)=0.668 E(BOND)=784.965 E(ANGL)=391.110 | | E(DIHE)=4108.543 E(IMPR)=91.677 E(VDW )=1841.902 E(ELEC)=-33193.610 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=70.484 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25900.943 grad(E)=0.847 E(BOND)=785.062 E(ANGL)=391.095 | | E(DIHE)=4108.540 E(IMPR)=91.833 E(VDW )=1842.482 E(ELEC)=-33194.586 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=70.490 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-25902.462 grad(E)=1.039 E(BOND)=785.939 E(ANGL)=390.990 | | E(DIHE)=4108.558 E(IMPR)=91.948 E(VDW )=1844.807 E(ELEC)=-33199.393 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=70.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25902.547 grad(E)=0.830 E(BOND)=785.711 E(ANGL)=390.965 | | E(DIHE)=4108.553 E(IMPR)=91.680 E(VDW )=1844.363 E(ELEC)=-33198.495 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=70.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-25904.343 grad(E)=0.646 E(BOND)=786.849 E(ANGL)=390.880 | | E(DIHE)=4108.382 E(IMPR)=91.559 E(VDW )=1846.194 E(ELEC)=-33202.866 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=70.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25904.391 grad(E)=0.753 E(BOND)=787.146 E(ANGL)=390.912 | | E(DIHE)=4108.353 E(IMPR)=91.693 E(VDW )=1846.555 E(ELEC)=-33203.708 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=70.568 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25905.794 grad(E)=0.884 E(BOND)=788.229 E(ANGL)=390.616 | | E(DIHE)=4108.290 E(IMPR)=91.751 E(VDW )=1848.477 E(ELEC)=-33207.839 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=70.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25905.802 grad(E)=0.820 E(BOND)=788.132 E(ANGL)=390.624 | | E(DIHE)=4108.294 E(IMPR)=91.677 E(VDW )=1848.339 E(ELEC)=-33207.549 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=70.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-25907.406 grad(E)=0.590 E(BOND)=788.756 E(ANGL)=390.184 | | E(DIHE)=4108.333 E(IMPR)=91.345 E(VDW )=1850.143 E(ELEC)=-33210.930 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=70.679 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-25907.437 grad(E)=0.671 E(BOND)=788.912 E(ANGL)=390.147 | | E(DIHE)=4108.341 E(IMPR)=91.416 E(VDW )=1850.435 E(ELEC)=-33211.466 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=70.688 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25909.025 grad(E)=0.518 E(BOND)=788.592 E(ANGL)=389.703 | | E(DIHE)=4108.354 E(IMPR)=91.101 E(VDW )=1851.873 E(ELEC)=-33213.477 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=70.701 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-25909.433 grad(E)=0.764 E(BOND)=788.610 E(ANGL)=389.521 | | E(DIHE)=4108.378 E(IMPR)=91.215 E(VDW )=1853.085 E(ELEC)=-33215.129 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=70.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-25910.409 grad(E)=1.337 E(BOND)=788.783 E(ANGL)=389.550 | | E(DIHE)=4108.236 E(IMPR)=91.848 E(VDW )=1855.623 E(ELEC)=-33219.275 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=70.687 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-25910.754 grad(E)=0.847 E(BOND)=788.616 E(ANGL)=389.472 | | E(DIHE)=4108.281 E(IMPR)=91.160 E(VDW )=1854.751 E(ELEC)=-33217.877 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=70.695 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25912.323 grad(E)=0.617 E(BOND)=788.878 E(ANGL)=389.614 | | E(DIHE)=4108.139 E(IMPR)=90.862 E(VDW )=1856.491 E(ELEC)=-33221.042 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=70.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25912.381 grad(E)=0.734 E(BOND)=789.016 E(ANGL)=389.698 | | E(DIHE)=4108.109 E(IMPR)=90.956 E(VDW )=1856.902 E(ELEC)=-33221.774 | | E(HARM)=0.000 E(CDIH)=4.072 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25913.637 grad(E)=0.698 E(BOND)=789.074 E(ANGL)=389.620 | | E(DIHE)=4108.043 E(IMPR)=91.107 E(VDW )=1858.497 E(ELEC)=-33224.629 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=70.584 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-25913.639 grad(E)=0.720 E(BOND)=789.083 E(ANGL)=389.622 | | E(DIHE)=4108.041 E(IMPR)=91.138 E(VDW )=1858.550 E(ELEC)=-33224.721 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=70.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-25915.069 grad(E)=0.538 E(BOND)=788.677 E(ANGL)=389.244 | | E(DIHE)=4108.108 E(IMPR)=90.995 E(VDW )=1860.152 E(ELEC)=-33226.910 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=70.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25915.116 grad(E)=0.635 E(BOND)=788.666 E(ANGL)=389.208 | | E(DIHE)=4108.126 E(IMPR)=91.091 E(VDW )=1860.502 E(ELEC)=-33227.379 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=70.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-25916.470 grad(E)=0.588 E(BOND)=787.856 E(ANGL)=388.837 | | E(DIHE)=4108.154 E(IMPR)=90.885 E(VDW )=1862.038 E(ELEC)=-33228.923 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=70.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-25916.518 grad(E)=0.706 E(BOND)=787.736 E(ANGL)=388.794 | | E(DIHE)=4108.167 E(IMPR)=90.976 E(VDW )=1862.392 E(ELEC)=-33229.271 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=70.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-25917.742 grad(E)=0.865 E(BOND)=787.240 E(ANGL)=388.776 | | E(DIHE)=4107.994 E(IMPR)=91.073 E(VDW )=1864.264 E(ELEC)=-33231.713 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=70.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-25917.762 grad(E)=0.763 E(BOND)=787.263 E(ANGL)=388.758 | | E(DIHE)=4108.013 E(IMPR)=90.963 E(VDW )=1864.050 E(ELEC)=-33231.438 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=70.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-25919.149 grad(E)=0.578 E(BOND)=787.414 E(ANGL)=389.053 | | E(DIHE)=4107.867 E(IMPR)=90.633 E(VDW )=1865.673 E(ELEC)=-33234.321 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=70.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25919.168 grad(E)=0.645 E(BOND)=787.472 E(ANGL)=389.115 | | E(DIHE)=4107.851 E(IMPR)=90.681 E(VDW )=1865.887 E(ELEC)=-33234.695 | | E(HARM)=0.000 E(CDIH)=4.129 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25920.525 grad(E)=0.526 E(BOND)=787.867 E(ANGL)=389.250 | | E(DIHE)=4107.774 E(IMPR)=90.410 E(VDW )=1867.221 E(ELEC)=-33237.530 | | E(HARM)=0.000 E(CDIH)=4.108 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25920.719 grad(E)=0.732 E(BOND)=788.240 E(ANGL)=389.428 | | E(DIHE)=4107.737 E(IMPR)=90.518 E(VDW )=1867.965 E(ELEC)=-33239.077 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=70.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25921.587 grad(E)=1.013 E(BOND)=789.039 E(ANGL)=389.439 | | E(DIHE)=4107.398 E(IMPR)=91.025 E(VDW )=1870.085 E(ELEC)=-33243.076 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=70.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-25921.796 grad(E)=0.668 E(BOND)=788.715 E(ANGL)=389.384 | | E(DIHE)=4107.499 E(IMPR)=90.543 E(VDW )=1869.429 E(ELEC)=-33241.856 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=70.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25922.927 grad(E)=0.559 E(BOND)=788.807 E(ANGL)=389.078 | | E(DIHE)=4107.286 E(IMPR)=90.525 E(VDW )=1870.716 E(ELEC)=-33243.871 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=70.470 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-25923.005 grad(E)=0.714 E(BOND)=788.918 E(ANGL)=389.026 | | E(DIHE)=4107.217 E(IMPR)=90.679 E(VDW )=1871.163 E(ELEC)=-33244.558 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=70.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25923.925 grad(E)=0.816 E(BOND)=789.403 E(ANGL)=388.848 | | E(DIHE)=4107.134 E(IMPR)=90.779 E(VDW )=1872.767 E(ELEC)=-33247.458 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=70.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-25923.981 grad(E)=0.645 E(BOND)=789.269 E(ANGL)=388.857 | | E(DIHE)=4107.149 E(IMPR)=90.600 E(VDW )=1872.454 E(ELEC)=-33246.900 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=70.568 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-25925.166 grad(E)=0.458 E(BOND)=789.615 E(ANGL)=388.737 | | E(DIHE)=4107.154 E(IMPR)=90.414 E(VDW )=1873.495 E(ELEC)=-33249.187 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=70.620 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-25925.548 grad(E)=0.647 E(BOND)=790.201 E(ANGL)=388.766 | | E(DIHE)=4107.172 E(IMPR)=90.558 E(VDW )=1874.533 E(ELEC)=-33251.412 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=70.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-25926.854 grad(E)=0.780 E(BOND)=790.873 E(ANGL)=388.841 | | E(DIHE)=4106.787 E(IMPR)=90.975 E(VDW )=1876.814 E(ELEC)=-33255.920 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=70.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-25926.892 grad(E)=0.662 E(BOND)=790.724 E(ANGL)=388.796 | | E(DIHE)=4106.836 E(IMPR)=90.793 E(VDW )=1876.483 E(ELEC)=-33255.278 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=70.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-25927.973 grad(E)=0.839 E(BOND)=790.593 E(ANGL)=389.024 | | E(DIHE)=4106.747 E(IMPR)=91.067 E(VDW )=1878.251 E(ELEC)=-33258.483 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=70.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-25928.016 grad(E)=0.694 E(BOND)=790.567 E(ANGL)=388.957 | | E(DIHE)=4106.760 E(IMPR)=90.891 E(VDW )=1877.959 E(ELEC)=-33257.963 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=70.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25929.116 grad(E)=0.609 E(BOND)=790.156 E(ANGL)=389.037 | | E(DIHE)=4106.916 E(IMPR)=90.689 E(VDW )=1879.293 E(ELEC)=-33260.006 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=70.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-25929.116 grad(E)=0.596 E(BOND)=790.159 E(ANGL)=389.032 | | E(DIHE)=4106.913 E(IMPR)=90.679 E(VDW )=1879.264 E(ELEC)=-33259.962 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=70.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25930.033 grad(E)=0.586 E(BOND)=789.689 E(ANGL)=388.846 | | E(DIHE)=4106.788 E(IMPR)=90.742 E(VDW )=1880.291 E(ELEC)=-33261.163 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=70.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25930.048 grad(E)=0.666 E(BOND)=789.645 E(ANGL)=388.835 | | E(DIHE)=4106.770 E(IMPR)=90.825 E(VDW )=1880.445 E(ELEC)=-33261.339 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=70.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-25931.038 grad(E)=0.548 E(BOND)=789.292 E(ANGL)=388.697 | | E(DIHE)=4106.556 E(IMPR)=90.798 E(VDW )=1881.740 E(ELEC)=-33262.908 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=70.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25931.042 grad(E)=0.583 E(BOND)=789.284 E(ANGL)=388.697 | | E(DIHE)=4106.542 E(IMPR)=90.832 E(VDW )=1881.828 E(ELEC)=-33263.013 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=70.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25931.981 grad(E)=0.546 E(BOND)=788.947 E(ANGL)=388.691 | | E(DIHE)=4106.443 E(IMPR)=90.800 E(VDW )=1882.986 E(ELEC)=-33264.657 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=70.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-25932.044 grad(E)=0.699 E(BOND)=788.890 E(ANGL)=388.727 | | E(DIHE)=4106.412 E(IMPR)=90.934 E(VDW )=1883.375 E(ELEC)=-33265.201 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=70.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25933.015 grad(E)=0.584 E(BOND)=788.732 E(ANGL)=388.886 | | E(DIHE)=4106.287 E(IMPR)=90.926 E(VDW )=1884.904 E(ELEC)=-33267.558 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=70.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-25933.016 grad(E)=0.567 E(BOND)=788.731 E(ANGL)=388.877 | | E(DIHE)=4106.291 E(IMPR)=90.908 E(VDW )=1884.859 E(ELEC)=-33267.490 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=70.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25933.962 grad(E)=0.405 E(BOND)=788.678 E(ANGL)=388.703 | | E(DIHE)=4106.294 E(IMPR)=90.844 E(VDW )=1885.853 E(ELEC)=-33269.060 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=70.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-25934.263 grad(E)=0.573 E(BOND)=788.821 E(ANGL)=388.656 | | E(DIHE)=4106.304 E(IMPR)=91.036 E(VDW )=1886.825 E(ELEC)=-33270.565 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=70.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-25935.012 grad(E)=0.890 E(BOND)=789.582 E(ANGL)=388.165 | | E(DIHE)=4106.359 E(IMPR)=91.464 E(VDW )=1888.918 E(ELEC)=-33274.169 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=70.775 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-25935.153 grad(E)=0.616 E(BOND)=789.293 E(ANGL)=388.260 | | E(DIHE)=4106.340 E(IMPR)=91.119 E(VDW )=1888.315 E(ELEC)=-33273.144 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=70.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25936.146 grad(E)=0.490 E(BOND)=790.081 E(ANGL)=388.051 | | E(DIHE)=4106.218 E(IMPR)=91.084 E(VDW )=1889.858 E(ELEC)=-33276.173 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=70.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25936.159 grad(E)=0.547 E(BOND)=790.214 E(ANGL)=388.042 | | E(DIHE)=4106.203 E(IMPR)=91.139 E(VDW )=1890.059 E(ELEC)=-33276.562 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=70.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25937.013 grad(E)=0.561 E(BOND)=790.916 E(ANGL)=388.196 | | E(DIHE)=4106.100 E(IMPR)=91.040 E(VDW )=1891.509 E(ELEC)=-33279.537 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=70.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25937.020 grad(E)=0.614 E(BOND)=791.002 E(ANGL)=388.222 | | E(DIHE)=4106.091 E(IMPR)=91.074 E(VDW )=1891.652 E(ELEC)=-33279.828 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=70.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25937.795 grad(E)=0.626 E(BOND)=791.706 E(ANGL)=388.569 | | E(DIHE)=4105.862 E(IMPR)=90.994 E(VDW )=1893.229 E(ELEC)=-33282.922 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=70.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25937.803 grad(E)=0.567 E(BOND)=791.626 E(ANGL)=388.528 | | E(DIHE)=4105.883 E(IMPR)=90.952 E(VDW )=1893.085 E(ELEC)=-33282.642 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=70.816 | | 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 =-25938.653 grad(E)=0.453 E(BOND)=791.869 E(ANGL)=388.513 | | E(DIHE)=4105.726 E(IMPR)=90.878 E(VDW )=1894.143 E(ELEC)=-33284.560 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=70.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-25938.724 grad(E)=0.587 E(BOND)=792.027 E(ANGL)=388.549 | | E(DIHE)=4105.669 E(IMPR)=90.986 E(VDW )=1894.556 E(ELEC)=-33285.298 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=70.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25939.394 grad(E)=0.760 E(BOND)=792.121 E(ANGL)=388.372 | | E(DIHE)=4105.710 E(IMPR)=90.909 E(VDW )=1896.016 E(ELEC)=-33287.368 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=70.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-25939.448 grad(E)=0.586 E(BOND)=792.064 E(ANGL)=388.384 | | E(DIHE)=4105.700 E(IMPR)=90.797 E(VDW )=1895.700 E(ELEC)=-33286.926 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=70.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25940.306 grad(E)=0.424 E(BOND)=791.819 E(ANGL)=388.353 | | E(DIHE)=4105.729 E(IMPR)=90.520 E(VDW )=1896.801 E(ELEC)=-33288.412 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=70.911 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-25940.337 grad(E)=0.504 E(BOND)=791.807 E(ANGL)=388.372 | | E(DIHE)=4105.739 E(IMPR)=90.544 E(VDW )=1897.056 E(ELEC)=-33288.750 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=70.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25941.166 grad(E)=0.421 E(BOND)=791.389 E(ANGL)=388.507 | | E(DIHE)=4105.608 E(IMPR)=90.556 E(VDW )=1898.023 E(ELEC)=-33290.172 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=70.963 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-25941.236 grad(E)=0.548 E(BOND)=791.299 E(ANGL)=388.604 | | E(DIHE)=4105.560 E(IMPR)=90.681 E(VDW )=1898.402 E(ELEC)=-33290.720 | | E(HARM)=0.000 E(CDIH)=3.956 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-25941.837 grad(E)=0.715 E(BOND)=790.929 E(ANGL)=388.796 | | E(DIHE)=4105.625 E(IMPR)=90.607 E(VDW )=1899.613 E(ELEC)=-33292.437 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=71.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-25941.912 grad(E)=0.520 E(BOND)=790.979 E(ANGL)=388.722 | | E(DIHE)=4105.607 E(IMPR)=90.478 E(VDW )=1899.308 E(ELEC)=-33292.011 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=71.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-25942.687 grad(E)=0.416 E(BOND)=790.717 E(ANGL)=388.535 | | E(DIHE)=4105.722 E(IMPR)=90.305 E(VDW )=1899.970 E(ELEC)=-33293.017 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=71.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-25942.753 grad(E)=0.539 E(BOND)=790.685 E(ANGL)=388.502 | | E(DIHE)=4105.769 E(IMPR)=90.351 E(VDW )=1900.232 E(ELEC)=-33293.406 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=71.058 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-25943.262 grad(E)=0.794 E(BOND)=790.530 E(ANGL)=388.096 | | E(DIHE)=4105.664 E(IMPR)=90.823 E(VDW )=1901.081 E(ELEC)=-33294.575 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=71.068 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-25943.356 grad(E)=0.551 E(BOND)=790.533 E(ANGL)=388.185 | | E(DIHE)=4105.692 E(IMPR)=90.526 E(VDW )=1900.837 E(ELEC)=-33294.246 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=71.064 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25944.122 grad(E)=0.398 E(BOND)=790.468 E(ANGL)=387.917 | | E(DIHE)=4105.490 E(IMPR)=90.615 E(VDW )=1901.454 E(ELEC)=-33295.118 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=71.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-25944.182 grad(E)=0.505 E(BOND)=790.508 E(ANGL)=387.855 | | E(DIHE)=4105.418 E(IMPR)=90.756 E(VDW )=1901.686 E(ELEC)=-33295.438 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=71.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25944.864 grad(E)=0.579 E(BOND)=790.876 E(ANGL)=387.767 | | E(DIHE)=4105.436 E(IMPR)=90.856 E(VDW )=1902.273 E(ELEC)=-33297.063 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=71.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-25944.864 grad(E)=0.576 E(BOND)=790.873 E(ANGL)=387.767 | | E(DIHE)=4105.436 E(IMPR)=90.853 E(VDW )=1902.269 E(ELEC)=-33297.053 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=71.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25945.543 grad(E)=0.507 E(BOND)=791.558 E(ANGL)=387.752 | | E(DIHE)=4105.550 E(IMPR)=90.711 E(VDW )=1902.906 E(ELEC)=-33299.035 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=70.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25945.543 grad(E)=0.504 E(BOND)=791.554 E(ANGL)=387.752 | | E(DIHE)=4105.549 E(IMPR)=90.710 E(VDW )=1902.903 E(ELEC)=-33299.025 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=70.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25946.260 grad(E)=0.349 E(BOND)=792.058 E(ANGL)=387.680 | | E(DIHE)=4105.412 E(IMPR)=90.677 E(VDW )=1903.376 E(ELEC)=-33300.518 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=70.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-25946.372 grad(E)=0.466 E(BOND)=792.441 E(ANGL)=387.690 | | E(DIHE)=4105.340 E(IMPR)=90.801 E(VDW )=1903.659 E(ELEC)=-33301.386 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=70.950 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-25947.136 grad(E)=0.472 E(BOND)=792.740 E(ANGL)=387.605 | | E(DIHE)=4105.093 E(IMPR)=90.965 E(VDW )=1904.230 E(ELEC)=-33302.799 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=70.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25947.141 grad(E)=0.513 E(BOND)=792.787 E(ANGL)=387.608 | | E(DIHE)=4105.071 E(IMPR)=91.011 E(VDW )=1904.284 E(ELEC)=-33302.927 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=70.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-25947.701 grad(E)=0.611 E(BOND)=792.861 E(ANGL)=387.578 | | E(DIHE)=4105.030 E(IMPR)=90.977 E(VDW )=1904.884 E(ELEC)=-33304.030 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=70.915 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-25947.746 grad(E)=0.469 E(BOND)=792.811 E(ANGL)=387.565 | | E(DIHE)=4105.038 E(IMPR)=90.880 E(VDW )=1904.753 E(ELEC)=-33303.796 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=70.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25948.416 grad(E)=0.374 E(BOND)=792.650 E(ANGL)=387.469 | | E(DIHE)=4105.038 E(IMPR)=90.839 E(VDW )=1905.122 E(ELEC)=-33304.593 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=70.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-25948.493 grad(E)=0.502 E(BOND)=792.650 E(ANGL)=387.470 | | E(DIHE)=4105.041 E(IMPR)=90.922 E(VDW )=1905.301 E(ELEC)=-33304.966 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=70.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-25948.811 grad(E)=0.871 E(BOND)=792.585 E(ANGL)=387.610 | | E(DIHE)=4104.895 E(IMPR)=91.436 E(VDW )=1905.645 E(ELEC)=-33306.129 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=70.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-25948.967 grad(E)=0.524 E(BOND)=792.571 E(ANGL)=387.534 | | E(DIHE)=4104.947 E(IMPR)=91.046 E(VDW )=1905.516 E(ELEC)=-33305.706 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=70.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-25949.632 grad(E)=0.338 E(BOND)=792.424 E(ANGL)=387.626 | | E(DIHE)=4104.816 E(IMPR)=90.977 E(VDW )=1905.678 E(ELEC)=-33306.270 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=70.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-25949.760 grad(E)=0.436 E(BOND)=792.433 E(ANGL)=387.753 | | E(DIHE)=4104.733 E(IMPR)=91.055 E(VDW )=1905.794 E(ELEC)=-33306.645 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=70.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-25950.350 grad(E)=0.462 E(BOND)=791.906 E(ANGL)=387.631 | | E(DIHE)=4104.673 E(IMPR)=91.048 E(VDW )=1905.975 E(ELEC)=-33306.683 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=70.944 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25950.354 grad(E)=0.499 E(BOND)=791.872 E(ANGL)=387.627 | | E(DIHE)=4104.668 E(IMPR)=91.074 E(VDW )=1905.992 E(ELEC)=-33306.686 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=70.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25950.896 grad(E)=0.494 E(BOND)=791.331 E(ANGL)=387.525 | | E(DIHE)=4104.597 E(IMPR)=90.907 E(VDW )=1906.235 E(ELEC)=-33306.613 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=70.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-25950.900 grad(E)=0.453 E(BOND)=791.363 E(ANGL)=387.527 | | E(DIHE)=4104.602 E(IMPR)=90.892 E(VDW )=1906.215 E(ELEC)=-33306.619 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=70.955 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-25951.452 grad(E)=0.368 E(BOND)=791.205 E(ANGL)=387.367 | | E(DIHE)=4104.578 E(IMPR)=90.846 E(VDW )=1906.300 E(ELEC)=-33306.894 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=70.974 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-25951.487 grad(E)=0.461 E(BOND)=791.189 E(ANGL)=387.337 | | E(DIHE)=4104.574 E(IMPR)=90.911 E(VDW )=1906.330 E(ELEC)=-33306.982 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=70.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-25952.038 grad(E)=0.490 E(BOND)=791.545 E(ANGL)=387.310 | | E(DIHE)=4104.572 E(IMPR)=90.883 E(VDW )=1906.451 E(ELEC)=-33307.941 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=71.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-25952.040 grad(E)=0.461 E(BOND)=791.516 E(ANGL)=387.306 | | E(DIHE)=4104.572 E(IMPR)=90.865 E(VDW )=1906.443 E(ELEC)=-33307.885 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=71.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25952.607 grad(E)=0.421 E(BOND)=791.984 E(ANGL)=387.296 | | E(DIHE)=4104.609 E(IMPR)=90.758 E(VDW )=1906.562 E(ELEC)=-33308.926 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=71.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-25952.607 grad(E)=0.431 E(BOND)=791.999 E(ANGL)=387.297 | | E(DIHE)=4104.611 E(IMPR)=90.763 E(VDW )=1906.566 E(ELEC)=-33308.952 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=71.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25953.130 grad(E)=0.474 E(BOND)=792.153 E(ANGL)=387.204 | | E(DIHE)=4104.559 E(IMPR)=90.789 E(VDW )=1906.700 E(ELEC)=-33309.656 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=71.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-25953.133 grad(E)=0.510 E(BOND)=792.174 E(ANGL)=387.203 | | E(DIHE)=4104.555 E(IMPR)=90.812 E(VDW )=1906.711 E(ELEC)=-33309.711 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=71.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-25953.561 grad(E)=0.484 E(BOND)=792.384 E(ANGL)=387.128 | | E(DIHE)=4104.504 E(IMPR)=90.821 E(VDW )=1906.856 E(ELEC)=-33310.424 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=71.074 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-25953.576 grad(E)=0.402 E(BOND)=792.336 E(ANGL)=387.129 | | E(DIHE)=4104.511 E(IMPR)=90.767 E(VDW )=1906.832 E(ELEC)=-33310.314 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=71.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25953.999 grad(E)=0.293 E(BOND)=792.482 E(ANGL)=387.009 | | E(DIHE)=4104.560 E(IMPR)=90.650 E(VDW )=1906.910 E(ELEC)=-33310.791 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=71.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-25954.194 grad(E)=0.415 E(BOND)=792.791 E(ANGL)=386.926 | | E(DIHE)=4104.625 E(IMPR)=90.635 E(VDW )=1907.017 E(ELEC)=-33311.400 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=71.097 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-25954.502 grad(E)=0.670 E(BOND)=793.480 E(ANGL)=386.955 | | E(DIHE)=4104.776 E(IMPR)=90.679 E(VDW )=1907.005 E(ELEC)=-33312.600 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=71.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-25954.605 grad(E)=0.428 E(BOND)=793.211 E(ANGL)=386.922 | | E(DIHE)=4104.724 E(IMPR)=90.527 E(VDW )=1907.006 E(ELEC)=-33312.200 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=71.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25955.109 grad(E)=0.326 E(BOND)=793.410 E(ANGL)=387.003 | | E(DIHE)=4104.693 E(IMPR)=90.415 E(VDW )=1906.926 E(ELEC)=-33312.750 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=71.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-25955.136 grad(E)=0.401 E(BOND)=793.502 E(ANGL)=387.049 | | E(DIHE)=4104.685 E(IMPR)=90.439 E(VDW )=1906.906 E(ELEC)=-33312.909 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=71.122 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.073 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.233 E(NOE)= 2.704 ========== spectrum 1 restraint 556 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HB2 R= 5.721 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.221 E(NOE)= 2.438 ========== spectrum 1 restraint 868 ========== set-i-atoms 73 GLN HG1 73 GLN HG2 set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 4.514 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.214 E(NOE)= 2.295 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.704 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.204 E(NOE)= 2.071 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.066 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.226 E(NOE)= 2.562 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.714 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.214 E(NOE)= 2.280 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.731 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.231 E(NOE)= 2.663 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 7 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 7 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.370 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.160 E(NOE)= 1.286 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.073 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.233 E(NOE)= 2.704 ========== spectrum 1 restraint 347 ========== set-i-atoms 25 GLN HG2 set-j-atoms 26 GLU HN R= 5.128 NOE= 0.00 (- 0.00/+ 5.02) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 420 ========== set-i-atoms 33 GLU HG2 set-j-atoms 37 GLN HE22 R= 5.305 NOE= 0.00 (- 0.00/+ 5.20) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.638 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.138 E(NOE)= 0.946 ========== spectrum 1 restraint 533 ========== set-i-atoms 45 SER HA set-j-atoms 46 LYS HE2 R= 5.492 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 556 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HB2 R= 5.721 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.221 E(NOE)= 2.438 ========== spectrum 1 restraint 656 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 81 ALA HN R= 5.609 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.129 E(NOE)= 0.827 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.612 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 868 ========== set-i-atoms 73 GLN HG1 73 GLN HG2 set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 4.514 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.214 E(NOE)= 2.295 ========== spectrum 1 restraint 962 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.035 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.135 E(NOE)= 0.916 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.197 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.137 E(NOE)= 0.945 ========== spectrum 1 restraint 1025 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD2 R= 4.422 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.704 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.204 E(NOE)= 2.071 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.347 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.127 E(NOE)= 0.804 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.697 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.197 E(NOE)= 1.934 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.342 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 1581 ========== set-i-atoms 17 HIS HE1 set-j-atoms 19 GLU HB2 R= 5.096 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.476 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.136 E(NOE)= 0.922 ========== spectrum 1 restraint 1659 ========== set-i-atoms 24 PRO HG1 set-j-atoms 385 VAL HB R= 4.411 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.066 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.226 E(NOE)= 2.562 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.670 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.170 E(NOE)= 1.447 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.410 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.622 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 2477 ========== set-i-atoms 376 GLY HN set-j-atoms 380 GLU HG1 R= 5.566 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.126 E(NOE)= 0.794 ========== spectrum 1 restraint 2495 ========== set-i-atoms 373 GLN HG1 373 GLN HG2 set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 4.442 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.142 E(NOE)= 1.002 ========== spectrum 1 restraint 2520 ========== set-i-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 set-j-atoms 389 ARG HD1 389 ARG HD2 R= 4.568 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.174 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.393 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.183 E(NOE)= 1.667 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.714 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.214 E(NOE)= 2.280 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.353 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 2839 ========== set-i-atoms 389 ARG HN set-j-atoms 390 ARG HN R= 4.368 NOE= 0.00 (- 0.00/+ 4.24) Delta= -0.128 E(NOE)= 0.815 ========== spectrum 1 restraint 3082 ========== set-i-atoms 359 LEU HD11 359 LEU HD12 359 LEU HD13 set-j-atoms 381 ALA HN R= 5.588 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.731 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.231 E(NOE)= 2.663 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.307 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.177 E(NOE)= 1.561 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.443 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.103 E(NOE)= 0.530 ========== 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)= 0.874 ========== spectrum 1 restraint 3733 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD1 74 ARG HD2 R= 3.665 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 3822 ========== set-i-atoms 324 PRO HD1 set-j-atoms 325 GLN HE21 325 GLN HE22 R= 5.529 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.189 E(NOE)= 1.783 ========== spectrum 1 restraint 3904 ========== set-i-atoms 342 GLU HG1 342 GLU HG2 set-j-atoms 343 VAL HG11 343 VAL HG12 343 VAL HG13 343 VAL HG21 343 VAL HG22 343 VAL HG23 R= 3.820 NOE= 0.00 (- 0.00/+ 3.68) Delta= -0.140 E(NOE)= 0.985 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 40 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 40 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.187108E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.503 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.503105 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 CG | 39 CD1 ) 1.456 1.521 -0.065 1.050 250.000 ( 325 N | 325 CA ) 1.402 1.458 -0.056 0.798 250.000 ( 337 CD | 337 NE2 ) 1.274 1.328 -0.054 0.724 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177944E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 112.557 120.002 -7.445 0.844 50.000 ( 11 HN | 11 N | 11 CA ) 113.361 119.237 -5.875 0.526 50.000 ( 11 CB | 11 CG | 11 HG ) 100.203 109.249 -9.045 1.246 50.000 ( 14 CZ | 14 NH2 | 14 HH22) 125.090 119.999 5.091 0.395 50.000 ( 17 HE2 | 17 NE2 | 17 CE1 ) 119.749 125.190 -5.441 0.451 50.000 ( 24 CB | 24 CG | 24 HG1 ) 104.640 109.955 -5.315 0.430 50.000 ( 36 CB | 36 CA | 36 C ) 115.665 110.109 5.555 2.350 250.000 ( 36 HH21| 36 NH2 | 36 HH22) 114.221 120.002 -5.780 0.509 50.000 ( 39 CG | 39 CD1 | 39 HD13) 103.781 109.473 -5.692 0.493 50.000 ( 40 N | 40 CA | 40 HA ) 103.005 108.051 -5.045 0.388 50.000 ( 44 CZ | 44 NH1 | 44 HH12) 125.126 119.999 5.127 0.400 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 113.888 120.002 -6.113 0.569 50.000 ( 45 N | 45 CA | 45 HA ) 113.551 108.051 5.500 0.461 50.000 ( 46 HE2 | 46 CE | 46 NZ ) 114.429 108.939 5.490 0.459 50.000 ( 49 CG | 49 SD | 49 CE ) 95.444 100.899 -5.455 2.266 250.000 ( 53 CB | 53 CA | 53 C ) 115.765 110.109 5.655 2.435 250.000 ( 69 HH21| 69 NH2 | 69 HH22) 114.805 120.002 -5.197 0.411 50.000 ( 71 N | 71 CA | 71 HA ) 102.158 108.051 -5.893 0.529 50.000 ( 71 HA | 71 CA | 71 C ) 103.235 108.991 -5.757 0.505 50.000 ( 74 N | 74 CA | 74 HA ) 101.937 108.051 -6.114 0.569 50.000 ( 74 N | 74 CA | 74 CB ) 116.726 110.476 6.250 2.975 250.000 ( 74 HD2 | 74 CD | 74 NE ) 115.572 108.903 6.669 0.677 50.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.877 120.002 -5.125 0.400 50.000 ( 84 N | 84 CA | 84 HA ) 100.934 108.051 -7.117 0.772 50.000 ( 84 N | 84 CA | 84 CB ) 116.111 110.476 5.635 2.418 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 113.727 120.002 -6.275 0.600 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 112.941 120.002 -7.061 0.759 50.000 ( 311 HN | 311 N | 311 CA ) 112.660 119.237 -6.577 0.659 50.000 ( 311 CB | 311 CG | 311 HG ) 100.589 109.249 -8.659 1.142 50.000 ( 310 C | 311 N | 311 HN ) 124.579 119.249 5.330 0.433 50.000 ( 312 HH21| 312 NH2 | 312 HH22) 114.830 120.002 -5.171 0.407 50.000 ( 314 CD | 314 NE | 314 HE ) 112.094 118.099 -6.004 0.549 50.000 ( 314 HH11| 314 NH1 | 314 HH12) 113.251 120.002 -6.750 0.694 50.000 ( 314 CZ | 314 NH2 | 314 HH22) 125.242 119.999 5.243 0.419 50.000 ( 336 HH21| 336 NH2 | 336 HH22) 113.872 120.002 -6.129 0.572 50.000 ( 339 CG | 339 CD1 | 339 HD12) 104.321 109.473 -5.151 0.404 50.000 ( 340 HH11| 340 NH1 | 340 HH12) 114.686 120.002 -5.315 0.430 50.000 ( 340 HH21| 340 NH2 | 340 HH22) 113.703 120.002 -6.299 0.604 50.000 ( 349 CG | 349 SD | 349 CE ) 95.185 100.899 -5.714 2.486 250.000 ( 355 CA | 355 CB | 355 HB1 ) 102.100 109.283 -7.183 0.786 50.000 ( 369 HH21| 369 NH2 | 369 HH22) 114.733 120.002 -5.269 0.423 50.000 ( 374 N | 374 CA | 374 CB ) 116.105 110.476 5.629 2.413 250.000 ( 374 HH21| 374 NH2 | 374 HH22) 114.594 120.002 -5.408 0.445 50.000 ( 384 N | 384 CA | 384 HA ) 100.222 108.051 -7.829 0.933 50.000 ( 384 N | 384 CA | 384 CB ) 116.722 110.476 6.246 2.971 250.000 ( 389 HH11| 389 NH1 | 389 HH12) 114.408 120.002 -5.594 0.477 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 46 RMS deviation= 1.196 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.19614 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 46.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 174.233 180.000 5.767 1.013 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.337 180.000 5.663 0.977 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.685 180.000 6.315 1.215 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 172.205 180.000 7.795 1.851 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.362 180.000 5.638 0.968 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -169.923 180.000 -10.077 3.094 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 174.506 180.000 5.494 0.919 100.000 0 ( 323 CA | 323 C | 324 N | 324 CA ) -173.952 180.000 -6.048 1.114 100.000 0 ( 325 CA | 325 C | 326 N | 326 CA ) 174.542 180.000 5.458 0.907 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 172.482 180.000 7.518 1.722 100.000 0 ( 342 CA | 342 C | 343 N | 343 CA ) -173.560 180.000 -6.440 1.263 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 174.610 180.000 5.390 0.885 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 173.505 180.000 6.495 1.285 100.000 0 ( 361 CA | 361 C | 362 N | 362 CA ) 173.784 180.000 6.216 1.177 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -171.713 180.000 -8.287 2.092 100.000 0 ( 389 CA | 389 C | 390 N | 390 CA ) 172.926 180.000 7.074 1.524 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.166 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.16589 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7363 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7363 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 16465 exclusions, 7575 interactions(1-4) and 8890 GB exclusions NBONDS: found 361798 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6831.315 grad(E)=2.966 E(BOND)=78.157 E(ANGL)=329.152 | | E(DIHE)=820.937 E(IMPR)=90.439 E(VDW )=-831.904 E(ELEC)=-7393.289 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=71.122 | | 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 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 2941 atoms have been selected out of 7363 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_5.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 7363 current= 0 HEAP: maximum use= 3146503 current use= 822672 X-PLOR: total CPU time= 1523.1700 s X-PLOR: entry time at 16:22:57 21-Dec-05 X-PLOR: exit time at 16:48:21 21-Dec-05