XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 21-Dec-05 16:32:29 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_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.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_16." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4976.86 COOR>REMARK E-NOE_restraints: 157.537 COOR>REMARK E-CDIH_restraints: 4.86297 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.78473E-02 COOR>REMARK RMS-CDIH_restraints: 0.549865 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 13 60 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 16:12:11 created by user: COOR>ATOM 1 HA1 GLY 1 3.078 -1.994 1.225 1.00 38.73 COOR>ATOM 2 HA2 GLY 1 2.886 -0.589 0.187 1.00 38.73 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 50.813000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 1.742000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.007000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.200000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.015000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.091000 X-PLOR>evaluate ($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= 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= 3040(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 5418(MAXT= 36000) NGRP= 223(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3688(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 5634(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3100(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 5438(MAXT= 36000) NGRP= 243(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3133(MAXA= 36000) NBOND= 3099(MAXB= 36000) NTHETA= 5449(MAXT= 36000) NGRP= 254(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3781(MAXA= 36000) NBOND= 3531(MAXB= 36000) NTHETA= 5665(MAXT= 36000) NGRP= 470(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3235(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 5483(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3883(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 5699(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3436(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 5550(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 5766(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3541(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 5585(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4189(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 606(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3553(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 5589(MAXT= 36000) NGRP= 394(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4201(MAXA= 36000) NBOND= 3811(MAXB= 36000) NTHETA= 5805(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3568(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 5594(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4216(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 5810(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3577(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 5597(MAXT= 36000) NGRP= 402(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4225(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 5813(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3583(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 5599(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4231(MAXA= 36000) NBOND= 3831(MAXB= 36000) NTHETA= 5815(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3583(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 5599(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4231(MAXA= 36000) NBOND= 3831(MAXB= 36000) NTHETA= 5815(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3586(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 5600(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4234(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 5816(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3646(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 5620(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4294(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 5836(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3646(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 5620(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4294(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 5836(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 3796(MAXA= 36000) NBOND= 3541(MAXB= 36000) NTHETA= 5670(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4444(MAXA= 36000) NBOND= 3973(MAXB= 36000) NTHETA= 5886(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4003(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 5739(MAXT= 36000) NGRP= 544(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 4111(MAXB= 36000) NTHETA= 5955(MAXT= 36000) NGRP= 760(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4123(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 5779(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4771(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 5995(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4339(MAXA= 36000) NBOND= 3903(MAXB= 36000) NTHETA= 5851(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4987(MAXA= 36000) NBOND= 4335(MAXB= 36000) NTHETA= 6067(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4474(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 5896(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5122(MAXA= 36000) NBOND= 4425(MAXB= 36000) NTHETA= 6112(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4504(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 5906(MAXT= 36000) NGRP= 711(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5152(MAXA= 36000) NBOND= 4445(MAXB= 36000) NTHETA= 6122(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 4121(MAXB= 36000) NTHETA= 5960(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5314(MAXA= 36000) NBOND= 4553(MAXB= 36000) NTHETA= 6176(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 5993(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4619(MAXB= 36000) NTHETA= 6209(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4930(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 6048(MAXT= 36000) NGRP= 853(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5578(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 6264(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5098(MAXA= 36000) NBOND= 4409(MAXB= 36000) NTHETA= 6104(MAXT= 36000) NGRP= 909(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5746(MAXA= 36000) NBOND= 4841(MAXB= 36000) NTHETA= 6320(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5164(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 6126(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 6342(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5164(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 6126(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 6342(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5176(MAXA= 36000) NBOND= 4461(MAXB= 36000) NTHETA= 6130(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5824(MAXA= 36000) NBOND= 4893(MAXB= 36000) NTHETA= 6346(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5377(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 6197(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6025(MAXA= 36000) NBOND= 5027(MAXB= 36000) NTHETA= 6413(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4639(MAXB= 36000) NTHETA= 6219(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 5071(MAXB= 36000) NTHETA= 6435(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4639(MAXB= 36000) NTHETA= 6219(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 5071(MAXB= 36000) NTHETA= 6435(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5599(MAXA= 36000) NBOND= 4743(MAXB= 36000) NTHETA= 6271(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6247(MAXA= 36000) NBOND= 5175(MAXB= 36000) NTHETA= 6487(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5686(MAXA= 36000) NBOND= 4801(MAXB= 36000) NTHETA= 6300(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6334(MAXA= 36000) NBOND= 5233(MAXB= 36000) NTHETA= 6516(MAXT= 36000) NGRP= 1321(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5848(MAXA= 36000) NBOND= 4909(MAXB= 36000) NTHETA= 6354(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6496(MAXA= 36000) NBOND= 5341(MAXB= 36000) NTHETA= 6570(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5908(MAXA= 36000) NBOND= 4949(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1179(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6556(MAXA= 36000) NBOND= 5381(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1395(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6127(MAXA= 36000) NBOND= 5095(MAXB= 36000) NTHETA= 6447(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6775(MAXA= 36000) NBOND= 5527(MAXB= 36000) NTHETA= 6663(MAXT= 36000) NGRP= 1468(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6187(MAXA= 36000) NBOND= 5135(MAXB= 36000) NTHETA= 6467(MAXT= 36000) NGRP= 1272(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6373(MAXA= 36000) NBOND= 5259(MAXB= 36000) NTHETA= 6529(MAXT= 36000) NGRP= 1334(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7021(MAXA= 36000) NBOND= 5691(MAXB= 36000) NTHETA= 6745(MAXT= 36000) NGRP= 1550(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6376(MAXA= 36000) NBOND= 5261(MAXB= 36000) NTHETA= 6530(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7024(MAXA= 36000) NBOND= 5693(MAXB= 36000) NTHETA= 6746(MAXT= 36000) NGRP= 1551(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6484(MAXA= 36000) NBOND= 5333(MAXB= 36000) NTHETA= 6566(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7132(MAXA= 36000) NBOND= 5765(MAXB= 36000) NTHETA= 6782(MAXT= 36000) NGRP= 1587(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6685(MAXA= 36000) NBOND= 5467(MAXB= 36000) NTHETA= 6633(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7333(MAXA= 36000) NBOND= 5899(MAXB= 36000) NTHETA= 6849(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6940(MAXA= 36000) NBOND= 5637(MAXB= 36000) NTHETA= 6718(MAXT= 36000) NGRP= 1523(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7588(MAXA= 36000) NBOND= 6069(MAXB= 36000) NTHETA= 6934(MAXT= 36000) NGRP= 1739(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5663(MAXB= 36000) NTHETA= 6731(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7627(MAXA= 36000) NBOND= 6095(MAXB= 36000) NTHETA= 6947(MAXT= 36000) NGRP= 1752(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5663(MAXB= 36000) NTHETA= 6731(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7627(MAXA= 36000) NBOND= 6095(MAXB= 36000) NTHETA= 6947(MAXT= 36000) NGRP= 1752(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5663(MAXB= 36000) NTHETA= 6731(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7627(MAXA= 36000) NBOND= 6095(MAXB= 36000) NTHETA= 6947(MAXT= 36000) NGRP= 1752(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 7144(MAXA= 36000) NBOND= 5773(MAXB= 36000) NTHETA= 6786(MAXT= 36000) NGRP= 1591(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7792(MAXA= 36000) NBOND= 6205(MAXB= 36000) NTHETA= 7002(MAXT= 36000) NGRP= 1807(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7144(MAXA= 36000) NBOND= 5773(MAXB= 36000) NTHETA= 6786(MAXT= 36000) NGRP= 1591(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7792(MAXA= 36000) NBOND= 6205(MAXB= 36000) NTHETA= 7002(MAXT= 36000) NGRP= 1807(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 7294(MAXA= 36000) NBOND= 5873(MAXB= 36000) NTHETA= 6836(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7942(MAXA= 36000) NBOND= 6305(MAXB= 36000) NTHETA= 7052(MAXT= 36000) NGRP= 1857(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7318(MAXA= 36000) NBOND= 5889(MAXB= 36000) NTHETA= 6844(MAXT= 36000) NGRP= 1649(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6321(MAXB= 36000) NTHETA= 7060(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7318(MAXA= 36000) NBOND= 5889(MAXB= 36000) NTHETA= 6844(MAXT= 36000) NGRP= 1649(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6321(MAXB= 36000) NTHETA= 7060(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7318(MAXA= 36000) NBOND= 5889(MAXB= 36000) NTHETA= 6844(MAXT= 36000) NGRP= 1649(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6321(MAXB= 36000) NTHETA= 7060(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7423(MAXA= 36000) NBOND= 5959(MAXB= 36000) NTHETA= 6879(MAXT= 36000) NGRP= 1684(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8071(MAXA= 36000) NBOND= 6391(MAXB= 36000) NTHETA= 7095(MAXT= 36000) NGRP= 1900(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7447(MAXA= 36000) NBOND= 5975(MAXB= 36000) NTHETA= 6887(MAXT= 36000) NGRP= 1692(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= 7447(MAXA= 36000) NBOND= 5975(MAXB= 36000) NTHETA= 6887(MAXT= 36000) NGRP= 1692(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 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7447 %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 7447 %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 7447 %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 7447 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 7447 %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 7447 %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 7447 %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 7447 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7447 %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 7447 %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 7447 %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 7447 %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 7447 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7447 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4506 atoms have been selected out of 7447 SELRPN: 4506 atoms have been selected out of 7447 SELRPN: 4506 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7447 SELRPN: 2941 atoms have been selected out of 7447 SELRPN: 2941 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13518 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20971 exclusions, 7575 interactions(1-4) and 13396 GB exclusions NBONDS: found 781245 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15149.743 grad(E)=10.035 E(BOND)=3.064 E(ANGL)=6.699 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=917.643 E(ELEC)=-17408.463 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15240.825 grad(E)=8.745 E(BOND)=6.644 E(ANGL)=11.973 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=909.431 E(ELEC)=-17500.187 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15431.419 grad(E)=7.716 E(BOND)=118.628 E(ANGL)=172.388 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=873.095 E(ELEC)=-17926.845 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15639.472 grad(E)=6.185 E(BOND)=273.429 E(ANGL)=77.187 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=847.635 E(ELEC)=-18169.038 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15732.054 grad(E)=6.638 E(BOND)=569.328 E(ANGL)=17.742 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=819.178 E(ELEC)=-18469.617 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16020.409 grad(E)=6.070 E(BOND)=622.181 E(ANGL)=20.869 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=825.809 E(ELEC)=-18820.582 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-16202.158 grad(E)=8.347 E(BOND)=997.055 E(ANGL)=44.954 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=855.584 E(ELEC)=-19431.064 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16683.517 grad(E)=11.065 E(BOND)=795.269 E(ANGL)=114.551 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=922.922 E(ELEC)=-19847.573 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16683.671 grad(E)=11.229 E(BOND)=794.734 E(ANGL)=120.375 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=924.865 E(ELEC)=-19854.960 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-17164.855 grad(E)=9.311 E(BOND)=777.614 E(ANGL)=123.072 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=997.306 E(ELEC)=-20394.161 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.633 grad(E)=8.640 E(BOND)=763.026 E(ANGL)=92.073 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=986.895 E(ELEC)=-20343.942 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17351.570 grad(E)=6.984 E(BOND)=479.024 E(ANGL)=65.113 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=973.436 E(ELEC)=-20200.457 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17359.530 grad(E)=6.101 E(BOND)=514.375 E(ANGL)=44.448 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=975.322 E(ELEC)=-20224.990 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17442.375 grad(E)=5.381 E(BOND)=408.453 E(ANGL)=23.146 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=970.860 E(ELEC)=-20176.147 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17469.490 grad(E)=6.005 E(BOND)=333.676 E(ANGL)=26.434 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=967.125 E(ELEC)=-20128.039 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17542.047 grad(E)=6.686 E(BOND)=252.521 E(ANGL)=142.121 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=946.506 E(ELEC)=-20214.509 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17548.959 grad(E)=5.881 E(BOND)=266.807 E(ANGL)=97.065 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=950.713 E(ELEC)=-20194.858 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17666.003 grad(E)=5.627 E(BOND)=211.868 E(ANGL)=93.014 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=943.024 E(ELEC)=-20245.223 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17792.934 grad(E)=7.210 E(BOND)=210.294 E(ANGL)=100.096 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=939.067 E(ELEC)=-20373.705 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 781539 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-18053.347 grad(E)=7.808 E(BOND)=393.828 E(ANGL)=64.504 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=910.446 E(ELEC)=-20753.439 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-18054.618 grad(E)=8.084 E(BOND)=416.120 E(ANGL)=70.132 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=909.922 E(ELEC)=-20782.106 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-18139.966 grad(E)=8.009 E(BOND)=819.357 E(ANGL)=91.204 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=872.028 E(ELEC)=-21253.869 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-18212.617 grad(E)=5.478 E(BOND)=609.528 E(ANGL)=26.888 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=883.677 E(ELEC)=-21064.024 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-18262.260 grad(E)=5.129 E(BOND)=547.498 E(ANGL)=26.790 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=878.452 E(ELEC)=-21046.314 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-18296.702 grad(E)=5.628 E(BOND)=481.120 E(ANGL)=36.131 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=869.896 E(ELEC)=-21015.164 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-18364.227 grad(E)=6.797 E(BOND)=389.481 E(ANGL)=81.311 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=878.622 E(ELEC)=-21044.956 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-18367.551 grad(E)=6.155 E(BOND)=402.241 E(ANGL)=61.892 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=876.604 E(ELEC)=-21039.603 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-18472.315 grad(E)=5.881 E(BOND)=352.945 E(ANGL)=70.316 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=900.330 E(ELEC)=-21127.220 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18502.780 grad(E)=6.691 E(BOND)=349.695 E(ANGL)=98.994 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=932.077 E(ELEC)=-21214.860 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-18542.893 grad(E)=7.935 E(BOND)=331.076 E(ANGL)=84.218 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=955.415 E(ELEC)=-21244.916 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-18581.514 grad(E)=5.537 E(BOND)=331.360 E(ANGL)=43.412 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=944.602 E(ELEC)=-21232.202 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18641.716 grad(E)=5.150 E(BOND)=350.385 E(ANGL)=36.695 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=951.497 E(ELEC)=-21311.608 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-18719.168 grad(E)=6.162 E(BOND)=495.409 E(ANGL)=53.720 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=985.254 E(ELEC)=-21584.865 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-18731.083 grad(E)=8.012 E(BOND)=747.162 E(ANGL)=101.825 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=1071.038 E(ELEC)=-21982.422 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-18794.359 grad(E)=5.745 E(BOND)=595.200 E(ANGL)=45.215 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=1022.823 E(ELEC)=-21788.911 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-18885.719 grad(E)=5.326 E(BOND)=480.394 E(ANGL)=29.145 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=1047.821 E(ELEC)=-21774.394 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-18905.459 grad(E)=6.091 E(BOND)=424.441 E(ANGL)=34.901 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=1068.029 E(ELEC)=-21764.143 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 782495 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-18970.512 grad(E)=6.638 E(BOND)=354.298 E(ANGL)=99.554 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=1106.684 E(ELEC)=-21862.362 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-18986.027 grad(E)=5.609 E(BOND)=363.008 E(ANGL)=58.555 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=1093.920 E(ELEC)=-21832.824 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-19048.800 grad(E)=5.199 E(BOND)=286.658 E(ANGL)=57.893 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=1067.250 E(ELEC)=-21791.915 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- 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 7447 X-PLOR> vector do (refx=x) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7447 SELRPN: 0 atoms have been selected out of 7447 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22341 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20971 exclusions, 7575 interactions(1-4) and 13396 GB exclusions NBONDS: found 782442 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 =-19048.800 grad(E)=5.199 E(BOND)=286.658 E(ANGL)=57.893 | | E(DIHE)=1168.897 E(IMPR)=0.017 E(VDW )=1067.250 E(ELEC)=-21791.915 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19058.612 grad(E)=5.008 E(BOND)=287.627 E(ANGL)=57.284 | | E(DIHE)=1168.566 E(IMPR)=0.017 E(VDW )=1063.815 E(ELEC)=-21797.143 | | E(HARM)=0.001 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=156.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-19130.017 grad(E)=3.811 E(BOND)=308.886 E(ANGL)=54.722 | | E(DIHE)=1165.591 E(IMPR)=0.084 E(VDW )=1033.476 E(ELEC)=-21844.172 | | E(HARM)=0.113 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=148.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19182.439 grad(E)=5.313 E(BOND)=407.846 E(ANGL)=63.752 | | E(DIHE)=1160.144 E(IMPR)=0.508 E(VDW )=979.898 E(ELEC)=-21931.198 | | E(HARM)=0.804 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=134.672 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19387.229 grad(E)=3.737 E(BOND)=471.800 E(ANGL)=73.328 | | E(DIHE)=1151.047 E(IMPR)=3.559 E(VDW )=892.109 E(ELEC)=-22090.433 | | E(HARM)=3.468 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=105.343 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-19472.157 grad(E)=5.570 E(BOND)=643.194 E(ANGL)=113.266 | | E(DIHE)=1141.591 E(IMPR)=10.863 E(VDW )=802.938 E(ELEC)=-22277.708 | | E(HARM)=9.996 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=76.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-19545.334 grad(E)=9.771 E(BOND)=802.542 E(ANGL)=240.390 | | E(DIHE)=1128.454 E(IMPR)=39.969 E(VDW )=680.972 E(ELEC)=-22525.870 | | E(HARM)=35.528 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=39.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0004 ----------------------- | Etotal =-19639.138 grad(E)=5.081 E(BOND)=642.684 E(ANGL)=170.118 | | E(DIHE)=1133.171 E(IMPR)=25.286 E(VDW )=727.038 E(ELEC)=-22420.843 | | E(HARM)=22.273 E(CDIH)=8.683 E(NCS )=0.000 E(NOE )=52.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19797.332 grad(E)=3.947 E(BOND)=510.892 E(ANGL)=222.972 | | E(DIHE)=1124.491 E(IMPR)=39.757 E(VDW )=678.389 E(ELEC)=-22457.256 | | E(HARM)=37.072 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=38.487 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19801.700 grad(E)=4.549 E(BOND)=504.535 E(ANGL)=236.982 | | E(DIHE)=1122.969 E(IMPR)=43.024 E(VDW )=670.005 E(ELEC)=-22464.296 | | E(HARM)=40.590 E(CDIH)=8.278 E(NCS )=0.000 E(NOE )=36.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-19907.316 grad(E)=4.471 E(BOND)=390.358 E(ANGL)=283.080 | | E(DIHE)=1116.057 E(IMPR)=53.549 E(VDW )=631.467 E(ELEC)=-22472.672 | | E(HARM)=57.324 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=28.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-19910.816 grad(E)=3.781 E(BOND)=392.421 E(ANGL)=273.656 | | E(DIHE)=1117.044 E(IMPR)=51.830 E(VDW )=636.861 E(ELEC)=-22471.462 | | E(HARM)=54.490 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=29.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19995.668 grad(E)=3.103 E(BOND)=348.536 E(ANGL)=259.724 | | E(DIHE)=1114.522 E(IMPR)=52.732 E(VDW )=612.979 E(ELEC)=-22478.601 | | E(HARM)=63.725 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=28.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19997.495 grad(E)=3.531 E(BOND)=351.160 E(ANGL)=258.910 | | E(DIHE)=1114.201 E(IMPR)=52.962 E(VDW )=609.153 E(ELEC)=-22479.784 | | E(HARM)=65.481 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=28.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-20076.304 grad(E)=3.471 E(BOND)=356.565 E(ANGL)=241.114 | | E(DIHE)=1112.386 E(IMPR)=50.537 E(VDW )=596.311 E(ELEC)=-22541.123 | | E(HARM)=76.150 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=29.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20076.444 grad(E)=3.615 E(BOND)=359.328 E(ANGL)=240.881 | | E(DIHE)=1112.332 E(IMPR)=50.466 E(VDW )=595.808 E(ELEC)=-22543.830 | | E(HARM)=76.682 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=30.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-20167.696 grad(E)=3.321 E(BOND)=386.149 E(ANGL)=221.216 | | E(DIHE)=1112.838 E(IMPR)=47.760 E(VDW )=595.282 E(ELEC)=-22656.620 | | E(HARM)=90.097 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=32.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-20169.885 grad(E)=3.849 E(BOND)=400.546 E(ANGL)=220.912 | | E(DIHE)=1113.061 E(IMPR)=47.524 E(VDW )=595.568 E(ELEC)=-22677.041 | | E(HARM)=92.876 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=33.253 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-20247.286 grad(E)=3.359 E(BOND)=451.805 E(ANGL)=201.879 | | E(DIHE)=1114.168 E(IMPR)=47.255 E(VDW )=601.340 E(ELEC)=-22817.990 | | E(HARM)=113.616 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=37.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-20249.633 grad(E)=2.826 E(BOND)=434.125 E(ANGL)=202.243 | | E(DIHE)=1113.958 E(IMPR)=47.086 E(VDW )=600.154 E(ELEC)=-22797.307 | | E(HARM)=110.268 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=36.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-20296.061 grad(E)=2.748 E(BOND)=452.224 E(ANGL)=193.562 | | E(DIHE)=1111.619 E(IMPR)=47.586 E(VDW )=603.487 E(ELEC)=-22865.339 | | E(HARM)=121.309 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=37.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20296.453 grad(E)=3.004 E(BOND)=457.574 E(ANGL)=193.216 | | E(DIHE)=1111.391 E(IMPR)=47.663 E(VDW )=603.894 E(ELEC)=-22872.199 | | E(HARM)=122.493 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=37.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20361.783 grad(E)=2.501 E(BOND)=463.782 E(ANGL)=187.120 | | E(DIHE)=1108.218 E(IMPR)=49.152 E(VDW )=604.912 E(ELEC)=-22949.550 | | E(HARM)=136.471 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=36.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-20373.999 grad(E)=3.603 E(BOND)=489.412 E(ANGL)=188.985 | | E(DIHE)=1106.464 E(IMPR)=50.426 E(VDW )=606.409 E(ELEC)=-23000.624 | | E(HARM)=146.645 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=35.804 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-20457.546 grad(E)=3.177 E(BOND)=475.024 E(ANGL)=197.619 | | E(DIHE)=1103.071 E(IMPR)=54.721 E(VDW )=606.567 E(ELEC)=-23107.689 | | E(HARM)=175.615 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=33.473 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20457.921 grad(E)=3.388 E(BOND)=477.702 E(ANGL)=199.373 | | E(DIHE)=1102.935 E(IMPR)=55.086 E(VDW )=606.737 E(ELEC)=-23115.352 | | E(HARM)=177.881 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=33.364 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20523.261 grad(E)=3.411 E(BOND)=438.295 E(ANGL)=217.141 | | E(DIHE)=1100.074 E(IMPR)=59.301 E(VDW )=604.900 E(ELEC)=-23186.708 | | E(HARM)=209.070 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=30.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20524.025 grad(E)=3.070 E(BOND)=436.884 E(ANGL)=214.201 | | E(DIHE)=1100.278 E(IMPR)=58.838 E(VDW )=604.891 E(ELEC)=-23179.781 | | E(HARM)=205.835 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=30.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20581.352 grad(E)=2.676 E(BOND)=398.941 E(ANGL)=228.644 | | E(DIHE)=1098.780 E(IMPR)=61.394 E(VDW )=608.094 E(ELEC)=-23238.714 | | E(HARM)=229.745 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=29.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20581.560 grad(E)=2.837 E(BOND)=399.142 E(ANGL)=230.068 | | E(DIHE)=1098.693 E(IMPR)=61.583 E(VDW )=608.382 E(ELEC)=-23242.487 | | E(HARM)=231.368 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=29.205 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20631.198 grad(E)=2.944 E(BOND)=389.891 E(ANGL)=231.558 | | E(DIHE)=1096.622 E(IMPR)=63.080 E(VDW )=617.914 E(ELEC)=-23314.785 | | E(HARM)=253.524 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=28.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20631.211 grad(E)=2.991 E(BOND)=390.344 E(ANGL)=231.698 | | E(DIHE)=1096.593 E(IMPR)=63.111 E(VDW )=618.086 E(ELEC)=-23315.964 | | E(HARM)=253.904 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=28.254 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20694.000 grad(E)=2.454 E(BOND)=398.687 E(ANGL)=225.608 | | E(DIHE)=1093.358 E(IMPR)=64.578 E(VDW )=623.755 E(ELEC)=-23408.000 | | E(HARM)=277.428 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=27.462 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20698.717 grad(E)=3.153 E(BOND)=413.692 E(ANGL)=227.240 | | E(DIHE)=1092.508 E(IMPR)=65.365 E(VDW )=626.299 E(ELEC)=-23441.191 | | E(HARM)=286.523 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=27.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20754.972 grad(E)=3.145 E(BOND)=460.584 E(ANGL)=239.485 | | E(DIHE)=1090.845 E(IMPR)=69.334 E(VDW )=633.077 E(ELEC)=-23602.294 | | E(HARM)=322.213 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=27.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20756.675 grad(E)=2.656 E(BOND)=446.621 E(ANGL)=235.910 | | E(DIHE)=1090.969 E(IMPR)=68.640 E(VDW )=631.867 E(ELEC)=-23578.676 | | E(HARM)=316.686 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=27.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20795.002 grad(E)=2.604 E(BOND)=475.207 E(ANGL)=242.444 | | E(DIHE)=1090.401 E(IMPR)=71.245 E(VDW )=638.410 E(ELEC)=-23680.568 | | E(HARM)=338.028 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=27.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20795.201 grad(E)=2.425 E(BOND)=471.112 E(ANGL)=241.643 | | E(DIHE)=1090.430 E(IMPR)=71.055 E(VDW )=637.933 E(ELEC)=-23673.735 | | E(HARM)=336.542 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=27.757 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20837.133 grad(E)=2.062 E(BOND)=477.042 E(ANGL)=238.774 | | E(DIHE)=1088.293 E(IMPR)=72.837 E(VDW )=639.837 E(ELEC)=-23735.485 | | E(HARM)=353.459 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=26.988 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20841.486 grad(E)=2.768 E(BOND)=490.267 E(ANGL)=239.706 | | E(DIHE)=1087.376 E(IMPR)=73.723 E(VDW )=640.972 E(ELEC)=-23762.839 | | E(HARM)=361.326 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=26.767 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22341 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21202.812 grad(E)=2.861 E(BOND)=490.267 E(ANGL)=239.706 | | E(DIHE)=1087.376 E(IMPR)=73.723 E(VDW )=640.972 E(ELEC)=-23762.839 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=26.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-21211.920 grad(E)=2.376 E(BOND)=481.611 E(ANGL)=239.249 | | E(DIHE)=1087.250 E(IMPR)=73.780 E(VDW )=640.645 E(ELEC)=-23762.254 | | E(HARM)=0.004 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=26.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-21230.812 grad(E)=1.964 E(BOND)=462.041 E(ANGL)=239.308 | | E(DIHE)=1086.698 E(IMPR)=74.065 E(VDW )=639.223 E(ELEC)=-23759.566 | | E(HARM)=0.123 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=26.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21250.211 grad(E)=1.390 E(BOND)=443.747 E(ANGL)=237.775 | | E(DIHE)=1085.851 E(IMPR)=74.490 E(VDW )=637.422 E(ELEC)=-23756.533 | | E(HARM)=0.279 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=25.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-21255.662 grad(E)=1.951 E(BOND)=436.762 E(ANGL)=238.090 | | E(DIHE)=1085.192 E(IMPR)=74.934 E(VDW )=635.959 E(ELEC)=-23753.862 | | E(HARM)=0.535 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=25.069 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21284.534 grad(E)=1.874 E(BOND)=416.296 E(ANGL)=242.672 | | E(DIHE)=1083.752 E(IMPR)=76.812 E(VDW )=631.646 E(ELEC)=-23765.482 | | E(HARM)=1.569 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=24.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21285.412 grad(E)=2.217 E(BOND)=415.237 E(ANGL)=244.684 | | E(DIHE)=1083.549 E(IMPR)=77.275 E(VDW )=630.847 E(ELEC)=-23767.889 | | E(HARM)=1.883 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=24.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-21318.203 grad(E)=2.056 E(BOND)=410.440 E(ANGL)=257.728 | | E(DIHE)=1082.816 E(IMPR)=80.366 E(VDW )=624.364 E(ELEC)=-23808.182 | | E(HARM)=4.466 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=23.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-21318.592 grad(E)=2.287 E(BOND)=412.137 E(ANGL)=260.178 | | E(DIHE)=1082.796 E(IMPR)=80.799 E(VDW )=623.662 E(ELEC)=-23813.078 | | E(HARM)=4.879 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=23.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21355.144 grad(E)=2.155 E(BOND)=428.163 E(ANGL)=275.235 | | E(DIHE)=1081.699 E(IMPR)=84.088 E(VDW )=619.275 E(ELEC)=-23881.065 | | E(HARM)=9.699 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=23.775 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21355.532 grad(E)=2.381 E(BOND)=432.611 E(ANGL)=277.636 | | E(DIHE)=1081.603 E(IMPR)=84.512 E(VDW )=618.871 E(ELEC)=-23888.837 | | E(HARM)=10.382 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=23.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21395.635 grad(E)=2.400 E(BOND)=460.224 E(ANGL)=288.250 | | E(DIHE)=1079.847 E(IMPR)=87.853 E(VDW )=620.714 E(ELEC)=-23977.986 | | E(HARM)=18.243 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=24.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21395.936 grad(E)=2.616 E(BOND)=465.322 E(ANGL)=289.792 | | E(DIHE)=1079.690 E(IMPR)=88.201 E(VDW )=620.981 E(ELEC)=-23986.449 | | E(HARM)=19.133 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=24.678 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21440.209 grad(E)=2.400 E(BOND)=491.055 E(ANGL)=297.749 | | E(DIHE)=1077.450 E(IMPR)=91.435 E(VDW )=626.447 E(ELEC)=-24082.702 | | E(HARM)=31.168 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=25.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21440.659 grad(E)=2.651 E(BOND)=497.131 E(ANGL)=299.392 | | E(DIHE)=1077.246 E(IMPR)=91.834 E(VDW )=627.181 E(ELEC)=-24093.480 | | E(HARM)=32.741 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=25.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21493.873 grad(E)=2.308 E(BOND)=498.609 E(ANGL)=309.819 | | E(DIHE)=1074.834 E(IMPR)=95.399 E(VDW )=636.600 E(ELEC)=-24187.738 | | E(HARM)=50.603 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=26.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21495.727 grad(E)=2.765 E(BOND)=505.520 E(ANGL)=314.240 | | E(DIHE)=1074.503 E(IMPR)=96.303 E(VDW )=639.037 E(ELEC)=-24209.058 | | E(HARM)=55.284 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=26.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21544.175 grad(E)=3.007 E(BOND)=494.241 E(ANGL)=332.810 | | E(DIHE)=1074.055 E(IMPR)=101.432 E(VDW )=648.239 E(ELEC)=-24308.255 | | E(HARM)=84.147 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=26.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-21544.889 grad(E)=2.668 E(BOND)=491.177 E(ANGL)=329.838 | | E(DIHE)=1074.034 E(IMPR)=100.829 E(VDW )=647.096 E(ELEC)=-24297.488 | | E(HARM)=80.687 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=26.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21586.348 grad(E)=2.839 E(BOND)=471.044 E(ANGL)=340.462 | | E(DIHE)=1073.246 E(IMPR)=104.923 E(VDW )=655.031 E(ELEC)=-24369.151 | | E(HARM)=108.508 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=26.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21586.716 grad(E)=2.588 E(BOND)=469.789 E(ANGL)=339.028 | | E(DIHE)=1073.298 E(IMPR)=104.543 E(VDW )=654.265 E(ELEC)=-24362.955 | | E(HARM)=105.921 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=26.295 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21638.952 grad(E)=2.297 E(BOND)=441.689 E(ANGL)=341.909 | | E(DIHE)=1071.578 E(IMPR)=106.952 E(VDW )=665.072 E(ELEC)=-24427.439 | | E(HARM)=132.245 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=25.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21645.362 grad(E)=3.172 E(BOND)=441.266 E(ANGL)=346.252 | | E(DIHE)=1070.790 E(IMPR)=108.375 E(VDW )=671.018 E(ELEC)=-24459.815 | | E(HARM)=146.720 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=25.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21707.568 grad(E)=2.809 E(BOND)=423.151 E(ANGL)=344.915 | | E(DIHE)=1068.460 E(IMPR)=111.647 E(VDW )=691.194 E(ELEC)=-24571.252 | | E(HARM)=193.668 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=25.432 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21707.783 grad(E)=2.974 E(BOND)=424.557 E(ANGL)=345.419 | | E(DIHE)=1068.340 E(IMPR)=111.895 E(VDW )=692.596 E(ELEC)=-24578.298 | | E(HARM)=196.881 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=25.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21760.092 grad(E)=2.699 E(BOND)=438.681 E(ANGL)=339.148 | | E(DIHE)=1066.127 E(IMPR)=114.107 E(VDW )=716.456 E(ELEC)=-24710.407 | | E(HARM)=245.945 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=25.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21760.214 grad(E)=2.575 E(BOND)=436.214 E(ANGL)=339.037 | | E(DIHE)=1066.203 E(IMPR)=113.983 E(VDW )=715.259 E(ELEC)=-24704.270 | | E(HARM)=243.524 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=25.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21795.845 grad(E)=2.443 E(BOND)=470.930 E(ANGL)=332.336 | | E(DIHE)=1065.191 E(IMPR)=113.836 E(VDW )=732.509 E(ELEC)=-24817.830 | | E(HARM)=279.115 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=25.216 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21796.144 grad(E)=2.232 E(BOND)=465.583 E(ANGL)=332.426 | | E(DIHE)=1065.248 E(IMPR)=113.827 E(VDW )=730.986 E(ELEC)=-24808.301 | | E(HARM)=276.006 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=25.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21826.213 grad(E)=1.797 E(BOND)=494.571 E(ANGL)=323.471 | | E(DIHE)=1064.934 E(IMPR)=111.947 E(VDW )=739.115 E(ELEC)=-24887.350 | | E(HARM)=299.366 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=25.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-21826.644 grad(E)=2.010 E(BOND)=501.068 E(ANGL)=322.809 | | E(DIHE)=1064.900 E(IMPR)=111.728 E(VDW )=740.269 E(ELEC)=-24897.959 | | E(HARM)=302.618 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=25.640 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21854.339 grad(E)=1.846 E(BOND)=514.285 E(ANGL)=311.544 | | E(DIHE)=1064.135 E(IMPR)=108.837 E(VDW )=744.807 E(ELEC)=-24949.258 | | E(HARM)=323.238 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=25.755 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21854.748 grad(E)=2.084 E(BOND)=518.570 E(ANGL)=310.606 | | E(DIHE)=1064.039 E(IMPR)=108.490 E(VDW )=745.496 E(ELEC)=-24956.296 | | E(HARM)=326.175 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=25.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21881.813 grad(E)=2.172 E(BOND)=505.029 E(ANGL)=303.523 | | E(DIHE)=1061.968 E(IMPR)=105.814 E(VDW )=750.790 E(ELEC)=-24988.627 | | E(HARM)=349.739 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=26.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21881.853 grad(E)=2.090 E(BOND)=504.808 E(ANGL)=303.586 | | E(DIHE)=1062.038 E(IMPR)=105.892 E(VDW )=750.568 E(ELEC)=-24987.424 | | E(HARM)=348.829 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=26.679 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21911.600 grad(E)=1.667 E(BOND)=465.825 E(ANGL)=300.672 | | E(DIHE)=1061.120 E(IMPR)=104.754 E(VDW )=758.930 E(ELEC)=-25005.072 | | E(HARM)=370.996 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=29.050 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21911.872 grad(E)=1.827 E(BOND)=463.621 E(ANGL)=300.921 | | E(DIHE)=1061.053 E(IMPR)=104.704 E(VDW )=759.894 E(ELEC)=-25006.940 | | E(HARM)=373.439 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=29.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21927.521 grad(E)=2.289 E(BOND)=441.680 E(ANGL)=292.690 | | E(DIHE)=1060.978 E(IMPR)=105.090 E(VDW )=767.896 E(ELEC)=-25020.391 | | E(HARM)=390.932 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=31.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-21929.224 grad(E)=1.698 E(BOND)=442.753 E(ANGL)=293.848 | | E(DIHE)=1060.975 E(IMPR)=104.942 E(VDW )=765.874 E(ELEC)=-25017.158 | | E(HARM)=386.628 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21948.961 grad(E)=1.393 E(BOND)=445.253 E(ANGL)=290.951 | | E(DIHE)=1059.875 E(IMPR)=105.918 E(VDW )=765.005 E(ELEC)=-25045.097 | | E(HARM)=396.547 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=30.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.10888 3.69131 -13.17960 velocity [A/ps] : 0.00408 -0.00246 0.01933 ang. mom. [amu A/ps] :-107403.45559 10235.62587 31782.11365 kin. ener. [Kcal/mol] : 0.17637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.10888 3.69131 -13.17960 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)=-20133.512 E(kin)=2211.996 temperature=99.649 | | Etotal =-22345.508 grad(E)=1.485 E(BOND)=445.253 E(ANGL)=290.951 | | E(DIHE)=1059.875 E(IMPR)=105.918 E(VDW )=765.005 E(ELEC)=-25045.097 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=30.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18067.673 E(kin)=1969.329 temperature=88.717 | | Etotal =-20037.003 grad(E)=16.226 E(BOND)=1160.780 E(ANGL)=809.994 | | E(DIHE)=1060.577 E(IMPR)=152.660 E(VDW )=718.607 E(ELEC)=-24713.252 | | E(HARM)=732.864 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=35.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18837.852 E(kin)=1886.324 temperature=84.978 | | Etotal =-20724.176 grad(E)=13.611 E(BOND)=915.098 E(ANGL)=663.116 | | E(DIHE)=1061.623 E(IMPR)=130.257 E(VDW )=797.638 E(ELEC)=-24881.089 | | E(HARM)=545.446 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=38.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=652.203 E(kin)=224.867 temperature=10.130 | | Etotal =527.049 grad(E)=2.306 E(BOND)=123.635 E(ANGL)=110.561 | | E(DIHE)=1.226 E(IMPR)=11.463 E(VDW )=44.762 E(ELEC)=136.037 | | E(HARM)=248.522 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=2.352 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18360.999 E(kin)=2262.513 temperature=101.925 | | Etotal =-20623.512 grad(E)=15.367 E(BOND)=941.178 E(ANGL)=764.747 | | E(DIHE)=1058.542 E(IMPR)=186.017 E(VDW )=875.492 E(ELEC)=-25144.560 | | E(HARM)=653.636 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=37.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18144.408 E(kin)=2278.026 temperature=102.623 | | Etotal =-20422.434 grad(E)=14.906 E(BOND)=987.844 E(ANGL)=745.158 | | E(DIHE)=1060.442 E(IMPR)=172.378 E(VDW )=790.954 E(ELEC)=-24944.601 | | E(HARM)=722.111 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=37.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.961 E(kin)=144.526 temperature=6.511 | | Etotal =188.131 grad(E)=1.300 E(BOND)=109.138 E(ANGL)=72.193 | | E(DIHE)=2.377 E(IMPR)=10.490 E(VDW )=44.491 E(ELEC)=146.187 | | E(HARM)=37.253 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=1.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18491.130 E(kin)=2082.175 temperature=93.800 | | Etotal =-20573.305 grad(E)=14.259 E(BOND)=951.471 E(ANGL)=704.137 | | E(DIHE)=1061.032 E(IMPR)=151.317 E(VDW )=794.296 E(ELEC)=-24912.845 | | E(HARM)=633.778 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=37.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=581.729 E(kin)=272.184 temperature=12.262 | | Etotal =423.496 grad(E)=1.981 E(BOND)=122.153 E(ANGL)=101.983 | | E(DIHE)=1.981 E(IMPR)=23.754 E(VDW )=44.752 E(ELEC)=144.730 | | E(HARM)=198.439 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=2.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18289.415 E(kin)=2316.018 temperature=104.335 | | Etotal =-20605.432 grad(E)=13.823 E(BOND)=899.089 E(ANGL)=670.215 | | E(DIHE)=1064.795 E(IMPR)=176.692 E(VDW )=728.955 E(ELEC)=-24840.607 | | E(HARM)=653.950 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=36.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18343.764 E(kin)=2209.497 temperature=99.536 | | Etotal =-20553.261 grad(E)=14.503 E(BOND)=958.569 E(ANGL)=716.364 | | E(DIHE)=1062.887 E(IMPR)=178.884 E(VDW )=821.406 E(ELEC)=-24980.399 | | E(HARM)=645.334 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=37.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.187 E(kin)=117.412 temperature=5.289 | | Etotal =117.203 grad(E)=1.131 E(BOND)=97.004 E(ANGL)=50.191 | | E(DIHE)=1.963 E(IMPR)=4.541 E(VDW )=56.273 E(ELEC)=95.313 | | E(HARM)=7.305 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=1.752 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18442.008 E(kin)=2124.616 temperature=95.712 | | Etotal =-20566.624 grad(E)=14.340 E(BOND)=953.837 E(ANGL)=708.213 | | E(DIHE)=1061.651 E(IMPR)=160.506 E(VDW )=803.333 E(ELEC)=-24935.363 | | E(HARM)=637.630 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=37.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=480.439 E(kin)=239.973 temperature=10.811 | | Etotal =352.469 grad(E)=1.748 E(BOND)=114.435 E(ANGL)=88.355 | | E(DIHE)=2.160 E(IMPR)=23.493 E(VDW )=50.537 E(ELEC)=134.190 | | E(HARM)=162.171 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=2.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18407.348 E(kin)=2133.678 temperature=96.121 | | Etotal =-20541.026 grad(E)=14.776 E(BOND)=971.220 E(ANGL)=720.544 | | E(DIHE)=1068.457 E(IMPR)=166.726 E(VDW )=816.190 E(ELEC)=-24984.595 | | E(HARM)=657.085 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=38.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18363.643 E(kin)=2237.041 temperature=100.777 | | Etotal =-20600.684 grad(E)=14.496 E(BOND)=940.443 E(ANGL)=713.956 | | E(DIHE)=1066.130 E(IMPR)=173.197 E(VDW )=782.054 E(ELEC)=-24975.262 | | E(HARM)=655.079 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=37.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.485 E(kin)=85.278 temperature=3.842 | | Etotal =81.135 grad(E)=0.660 E(BOND)=85.358 E(ANGL)=30.933 | | E(DIHE)=1.182 E(IMPR)=2.121 E(VDW )=33.090 E(ELEC)=72.895 | | E(HARM)=4.404 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=1.322 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18422.417 E(kin)=2152.722 temperature=96.979 | | Etotal =-20575.139 grad(E)=14.379 E(BOND)=950.489 E(ANGL)=709.649 | | E(DIHE)=1062.770 E(IMPR)=163.679 E(VDW )=798.013 E(ELEC)=-24945.338 | | E(HARM)=641.993 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=37.738 | | 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 200 steps ----------------------- | E(kin)+E(total)=417.732 E(kin)=217.665 temperature=9.806 | | Etotal =308.284 grad(E)=1.551 E(BOND)=108.058 E(ANGL)=78.105 | | E(DIHE)=2.759 E(IMPR)=21.101 E(VDW )=47.688 E(ELEC)=123.013 | | E(HARM)=140.665 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=1.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.10963 3.69072 -13.18318 velocity [A/ps] : 0.02782 0.02333 0.00265 ang. mom. [amu A/ps] : 48033.84168 15197.91177 -87959.84973 kin. ener. [Kcal/mol] : 0.58979 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.10963 3.69072 -13.18318 velocity [A/ps] : 0.00504 -0.00508 0.00006 ang. mom. [amu A/ps] : 82147.57502-134664.97379 -72886.47121 kin. ener. [Kcal/mol] : 0.02279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.10963 3.69072 -13.18318 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)=-16652.009 E(kin)=4546.103 temperature=204.799 | | Etotal =-21198.111 grad(E)=14.482 E(BOND)=971.220 E(ANGL)=720.544 | | E(DIHE)=1068.457 E(IMPR)=166.726 E(VDW )=816.190 E(ELEC)=-24984.595 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=38.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13786.296 E(kin)=4190.427 temperature=188.776 | | Etotal =-17976.722 grad(E)=24.158 E(BOND)=1948.585 E(ANGL)=1331.471 | | E(DIHE)=1072.531 E(IMPR)=195.152 E(VDW )=701.869 E(ELEC)=-24544.945 | | E(HARM)=1268.014 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=41.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14916.183 E(kin)=3971.646 temperature=178.920 | | Etotal =-18887.828 grad(E)=21.875 E(BOND)=1614.335 E(ANGL)=1173.598 | | E(DIHE)=1070.885 E(IMPR)=181.554 E(VDW )=851.672 E(ELEC)=-24849.412 | | E(HARM)=1012.338 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=47.973 | | 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 50 steps ----------------------- | E(kin)+E(total)=926.950 E(kin)=273.382 temperature=12.316 | | Etotal =776.518 grad(E)=1.912 E(BOND)=158.694 E(ANGL)=139.915 | | E(DIHE)=2.881 E(IMPR)=12.881 E(VDW )=79.692 E(ELEC)=198.179 | | E(HARM)=431.967 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13912.585 E(kin)=4419.086 temperature=199.077 | | Etotal =-18331.671 grad(E)=24.356 E(BOND)=1753.001 E(ANGL)=1386.206 | | E(DIHE)=1064.398 E(IMPR)=192.778 E(VDW )=970.220 E(ELEC)=-24914.368 | | E(HARM)=1159.411 E(CDIH)=6.721 E(NCS )=0.000 E(NOE )=49.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13805.054 E(kin)=4468.424 temperature=201.299 | | Etotal =-18273.479 grad(E)=23.392 E(BOND)=1757.773 E(ANGL)=1293.564 | | E(DIHE)=1067.970 E(IMPR)=198.695 E(VDW )=804.538 E(ELEC)=-24674.594 | | E(HARM)=1222.726 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=46.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.385 E(kin)=137.241 temperature=6.183 | | Etotal =146.886 grad(E)=0.967 E(BOND)=110.757 E(ANGL)=85.185 | | E(DIHE)=4.480 E(IMPR)=3.056 E(VDW )=92.499 E(ELEC)=151.301 | | E(HARM)=33.520 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14360.618 E(kin)=4220.035 temperature=190.110 | | Etotal =-18580.654 grad(E)=22.633 E(BOND)=1686.054 E(ANGL)=1233.581 | | E(DIHE)=1069.427 E(IMPR)=190.125 E(VDW )=828.105 E(ELEC)=-24762.003 | | E(HARM)=1117.532 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=47.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=859.936 E(kin)=329.368 temperature=14.838 | | Etotal =637.679 grad(E)=1.694 E(BOND)=154.496 E(ANGL)=130.439 | | E(DIHE)=4.038 E(IMPR)=12.692 E(VDW )=89.492 E(ELEC)=196.784 | | E(HARM)=323.922 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=5.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13914.144 E(kin)=4442.660 temperature=200.139 | | Etotal =-18356.805 grad(E)=23.000 E(BOND)=1695.213 E(ANGL)=1232.741 | | E(DIHE)=1072.395 E(IMPR)=180.935 E(VDW )=843.295 E(ELEC)=-24605.282 | | E(HARM)=1172.960 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=38.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13928.288 E(kin)=4438.364 temperature=199.945 | | Etotal =-18366.653 grad(E)=23.186 E(BOND)=1735.255 E(ANGL)=1265.484 | | E(DIHE)=1069.170 E(IMPR)=183.587 E(VDW )=888.838 E(ELEC)=-24715.138 | | E(HARM)=1147.458 E(CDIH)=9.616 E(NCS )=0.000 E(NOE )=49.078 | | 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)=20.247 E(kin)=121.801 temperature=5.487 | | Etotal =119.480 grad(E)=0.880 E(BOND)=97.814 E(ANGL)=65.271 | | E(DIHE)=2.377 E(IMPR)=5.254 E(VDW )=47.762 E(ELEC)=74.362 | | E(HARM)=17.655 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=5.093 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14216.508 E(kin)=4292.812 temperature=193.388 | | Etotal =-18509.320 grad(E)=22.818 E(BOND)=1702.454 E(ANGL)=1244.215 | | E(DIHE)=1069.342 E(IMPR)=187.945 E(VDW )=848.349 E(ELEC)=-24746.381 | | E(HARM)=1127.507 E(CDIH)=9.554 E(NCS )=0.000 E(NOE )=47.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=731.208 E(kin)=296.413 temperature=13.353 | | Etotal =534.813 grad(E)=1.497 E(BOND)=140.142 E(ANGL)=113.970 | | E(DIHE)=3.574 E(IMPR)=11.229 E(VDW )=83.182 E(ELEC)=167.771 | | E(HARM)=265.053 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=5.147 | | 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 784913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14024.707 E(kin)=4567.344 temperature=205.756 | | Etotal =-18592.051 grad(E)=21.892 E(BOND)=1628.473 E(ANGL)=1191.174 | | E(DIHE)=1075.189 E(IMPR)=174.129 E(VDW )=862.808 E(ELEC)=-24708.984 | | E(HARM)=1119.007 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=50.906 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13967.319 E(kin)=4461.067 temperature=200.968 | | Etotal =-18428.385 grad(E)=23.121 E(BOND)=1720.611 E(ANGL)=1265.653 | | E(DIHE)=1074.232 E(IMPR)=181.385 E(VDW )=813.085 E(ELEC)=-24694.008 | | E(HARM)=1151.855 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=49.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.836 E(kin)=92.280 temperature=4.157 | | Etotal =94.863 grad(E)=0.649 E(BOND)=95.937 E(ANGL)=46.007 | | E(DIHE)=4.506 E(IMPR)=3.852 E(VDW )=30.773 E(ELEC)=64.605 | | E(HARM)=16.734 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=4.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14154.211 E(kin)=4334.875 temperature=195.283 | | Etotal =-18489.086 grad(E)=22.893 E(BOND)=1706.993 E(ANGL)=1249.575 | | E(DIHE)=1070.564 E(IMPR)=186.305 E(VDW )=839.533 E(ELEC)=-24733.288 | | E(HARM)=1133.594 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=48.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=642.595 E(kin)=270.799 temperature=12.199 | | Etotal =466.901 grad(E)=1.343 E(BOND)=130.739 E(ANGL)=101.770 | | E(DIHE)=4.375 E(IMPR)=10.312 E(VDW )=75.229 E(ELEC)=150.559 | | E(HARM)=229.937 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.10693 3.69170 -13.17901 velocity [A/ps] : 0.02492 -0.00212 -0.01025 ang. mom. [amu A/ps] :-138379.99245 123153.68186 151426.51861 kin. ener. [Kcal/mol] : 0.32516 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.10693 3.69170 -13.17901 velocity [A/ps] : 0.01983 -0.00075 -0.00638 ang. mom. [amu A/ps] : 13763.91480-238168.73621-103354.87268 kin. ener. [Kcal/mol] : 0.19331 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.10693 3.69170 -13.17901 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)=-13045.899 E(kin)=6665.158 temperature=300.261 | | Etotal =-19711.057 grad(E)=21.458 E(BOND)=1628.473 E(ANGL)=1191.174 | | E(DIHE)=1075.189 E(IMPR)=174.129 E(VDW )=862.808 E(ELEC)=-24708.984 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=50.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9282.829 E(kin)=6392.034 temperature=287.956 | | Etotal =-15674.863 grad(E)=29.780 E(BOND)=2640.604 E(ANGL)=1854.718 | | E(DIHE)=1071.754 E(IMPR)=221.216 E(VDW )=710.300 E(ELEC)=-24060.680 | | E(HARM)=1814.292 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=60.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10835.732 E(kin)=6042.609 temperature=272.215 | | Etotal =-16878.341 grad(E)=27.493 E(BOND)=2290.832 E(ANGL)=1683.205 | | E(DIHE)=1071.698 E(IMPR)=195.379 E(VDW )=825.898 E(ELEC)=-24445.510 | | E(HARM)=1432.118 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=56.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1221.841 E(kin)=305.415 temperature=13.759 | | Etotal =1051.177 grad(E)=1.683 E(BOND)=197.636 E(ANGL)=153.597 | | E(DIHE)=1.935 E(IMPR)=15.665 E(VDW )=93.597 E(ELEC)=251.963 | | E(HARM)=612.640 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=3.625 | | 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 785723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9385.088 E(kin)=6649.275 temperature=299.545 | | Etotal =-16034.364 grad(E)=29.815 E(BOND)=2600.820 E(ANGL)=1906.710 | | E(DIHE)=1064.313 E(IMPR)=231.882 E(VDW )=1036.906 E(ELEC)=-24548.478 | | E(HARM)=1595.167 E(CDIH)=14.831 E(NCS )=0.000 E(NOE )=63.485 | | 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)=-9277.980 E(kin)=6683.841 temperature=301.102 | | Etotal =-15961.821 grad(E)=29.272 E(BOND)=2526.180 E(ANGL)=1841.312 | | E(DIHE)=1069.701 E(IMPR)=223.724 E(VDW )=851.300 E(ELEC)=-24204.481 | | E(HARM)=1651.096 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=66.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.006 E(kin)=114.911 temperature=5.177 | | Etotal =129.481 grad(E)=0.625 E(BOND)=103.357 E(ANGL)=68.899 | | E(DIHE)=3.060 E(IMPR)=3.513 E(VDW )=107.432 E(ELEC)=173.747 | | E(HARM)=43.841 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10056.856 E(kin)=6363.225 temperature=286.659 | | Etotal =-16420.081 grad(E)=28.382 E(BOND)=2408.506 E(ANGL)=1762.259 | | E(DIHE)=1070.699 E(IMPR)=209.551 E(VDW )=838.599 E(ELEC)=-24324.996 | | E(HARM)=1541.607 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=61.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1163.830 E(kin)=395.014 temperature=17.795 | | Etotal =877.993 grad(E)=1.550 E(BOND)=196.770 E(ANGL)=142.895 | | E(DIHE)=2.748 E(IMPR)=18.158 E(VDW )=101.550 E(ELEC)=247.710 | | E(HARM)=447.898 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=6.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9362.755 E(kin)=6627.731 temperature=298.574 | | Etotal =-15990.486 grad(E)=29.230 E(BOND)=2496.238 E(ANGL)=1848.708 | | E(DIHE)=1086.675 E(IMPR)=208.714 E(VDW )=757.466 E(ELEC)=-24103.388 | | E(HARM)=1641.138 E(CDIH)=11.801 E(NCS )=0.000 E(NOE )=62.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9432.614 E(kin)=6654.052 temperature=299.760 | | Etotal =-16086.666 grad(E)=29.055 E(BOND)=2496.454 E(ANGL)=1850.949 | | E(DIHE)=1071.257 E(IMPR)=219.312 E(VDW )=861.261 E(ELEC)=-24274.312 | | E(HARM)=1609.097 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=65.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.487 E(kin)=96.054 temperature=4.327 | | Etotal =105.265 grad(E)=0.516 E(BOND)=82.855 E(ANGL)=56.363 | | E(DIHE)=7.062 E(IMPR)=6.903 E(VDW )=94.174 E(ELEC)=119.076 | | E(HARM)=31.273 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=2.942 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9848.775 E(kin)=6460.167 temperature=291.026 | | Etotal =-16308.943 grad(E)=28.607 E(BOND)=2437.822 E(ANGL)=1791.822 | | E(DIHE)=1070.885 E(IMPR)=212.805 E(VDW )=846.153 E(ELEC)=-24308.101 | | E(HARM)=1564.104 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=62.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=995.116 E(kin)=354.817 temperature=15.984 | | Etotal =736.418 grad(E)=1.338 E(BOND)=172.683 E(ANGL)=128.139 | | E(DIHE)=4.661 E(IMPR)=16.027 E(VDW )=99.726 E(ELEC)=214.952 | | E(HARM)=367.532 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9499.698 E(kin)=6847.600 temperature=308.479 | | Etotal =-16347.299 grad(E)=28.046 E(BOND)=2346.196 E(ANGL)=1779.476 | | E(DIHE)=1086.908 E(IMPR)=201.826 E(VDW )=912.103 E(ELEC)=-24289.751 | | E(HARM)=1535.346 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=67.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9417.054 E(kin)=6685.769 temperature=301.189 | | Etotal =-16102.824 grad(E)=29.074 E(BOND)=2485.961 E(ANGL)=1834.820 | | E(DIHE)=1084.922 E(IMPR)=214.399 E(VDW )=825.209 E(ELEC)=-24242.773 | | E(HARM)=1616.273 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=65.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.309 E(kin)=68.852 temperature=3.102 | | Etotal =85.206 grad(E)=0.445 E(BOND)=78.008 E(ANGL)=48.544 | | E(DIHE)=4.511 E(IMPR)=5.292 E(VDW )=51.165 E(ELEC)=99.782 | | E(HARM)=36.614 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=3.037 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9740.845 E(kin)=6516.568 temperature=293.567 | | Etotal =-16257.413 grad(E)=28.723 E(BOND)=2449.857 E(ANGL)=1802.572 | | E(DIHE)=1074.394 E(IMPR)=213.204 E(VDW )=840.917 E(ELEC)=-24291.769 | | E(HARM)=1577.146 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=63.369 | | 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 200 steps ----------------------- | E(kin)+E(total)=882.104 E(kin)=324.268 temperature=14.608 | | Etotal =645.379 grad(E)=1.197 E(BOND)=155.950 E(ANGL)=115.111 | | E(DIHE)=7.637 E(IMPR)=14.147 E(VDW )=90.530 E(ELEC)=194.788 | | E(HARM)=319.618 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=5.535 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.10932 3.69276 -13.18084 velocity [A/ps] : -0.05880 0.01982 0.01453 ang. mom. [amu A/ps] : -14578.78843-160766.02700-102580.47376 kin. ener. [Kcal/mol] : 1.80747 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.10932 3.69276 -13.18084 velocity [A/ps] : -0.02906 -0.01969 0.01253 ang. mom. [amu A/ps] : -97379.69759-151512.67382 129086.86561 kin. ener. [Kcal/mol] : 0.61822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.10932 3.69276 -13.18084 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)=-9062.676 E(kin)=8819.969 temperature=397.333 | | Etotal =-17882.645 grad(E)=27.530 E(BOND)=2346.196 E(ANGL)=1779.476 | | E(DIHE)=1086.908 E(IMPR)=201.826 E(VDW )=912.103 E(ELEC)=-24289.751 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=67.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4748.012 E(kin)=8696.301 temperature=391.762 | | Etotal =-13444.313 grad(E)=34.221 E(BOND)=3305.433 E(ANGL)=2476.959 | | E(DIHE)=1092.935 E(IMPR)=247.013 E(VDW )=674.077 E(ELEC)=-23627.439 | | E(HARM)=2296.411 E(CDIH)=15.457 E(NCS )=0.000 E(NOE )=74.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6554.152 E(kin)=8172.314 temperature=368.157 | | Etotal =-14726.466 grad(E)=32.584 E(BOND)=3032.722 E(ANGL)=2226.211 | | E(DIHE)=1090.279 E(IMPR)=220.033 E(VDW )=875.336 E(ELEC)=-24061.316 | | E(HARM)=1803.969 E(CDIH)=15.217 E(NCS )=0.000 E(NOE )=71.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1441.267 E(kin)=349.067 temperature=15.725 | | Etotal =1263.042 grad(E)=1.586 E(BOND)=226.285 E(ANGL)=163.553 | | E(DIHE)=6.449 E(IMPR)=13.756 E(VDW )=133.142 E(ELEC)=284.441 | | E(HARM)=781.496 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=3.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4849.003 E(kin)=8884.899 temperature=400.258 | | Etotal =-13733.901 grad(E)=34.792 E(BOND)=3378.732 E(ANGL)=2484.721 | | E(DIHE)=1093.132 E(IMPR)=252.317 E(VDW )=960.096 E(ELEC)=-24108.666 | | E(HARM)=2088.150 E(CDIH)=19.529 E(NCS )=0.000 E(NOE )=98.088 | | 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)=-4725.544 E(kin)=8904.075 temperature=401.122 | | Etotal =-13629.620 grad(E)=34.336 E(BOND)=3310.020 E(ANGL)=2445.367 | | E(DIHE)=1091.497 E(IMPR)=255.040 E(VDW )=803.648 E(ELEC)=-23776.403 | | E(HARM)=2145.873 E(CDIH)=17.244 E(NCS )=0.000 E(NOE )=78.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.000 E(kin)=120.859 temperature=5.445 | | Etotal =139.580 grad(E)=0.652 E(BOND)=106.661 E(ANGL)=76.874 | | E(DIHE)=3.133 E(IMPR)=7.109 E(VDW )=100.763 E(ELEC)=142.823 | | E(HARM)=45.171 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=10.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5639.848 E(kin)=8538.195 temperature=384.639 | | Etotal =-14178.043 grad(E)=33.460 E(BOND)=3171.371 E(ANGL)=2335.789 | | E(DIHE)=1090.888 E(IMPR)=237.536 E(VDW )=839.492 E(ELEC)=-23918.860 | | E(HARM)=1974.921 E(CDIH)=16.230 E(NCS )=0.000 E(NOE )=74.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1369.627 E(kin)=449.551 temperature=20.252 | | Etotal =1052.685 grad(E)=1.496 E(BOND)=224.754 E(ANGL)=168.336 | | E(DIHE)=5.106 E(IMPR)=20.646 E(VDW )=123.389 E(ELEC)=266.357 | | E(HARM)=579.321 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=8.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4857.533 E(kin)=8888.112 temperature=400.403 | | Etotal =-13745.645 grad(E)=33.924 E(BOND)=3211.670 E(ANGL)=2448.858 | | E(DIHE)=1093.969 E(IMPR)=216.324 E(VDW )=812.225 E(ELEC)=-23734.712 | | E(HARM)=2121.158 E(CDIH)=17.553 E(NCS )=0.000 E(NOE )=67.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4855.873 E(kin)=8877.489 temperature=399.924 | | Etotal =-13733.361 grad(E)=34.130 E(BOND)=3285.956 E(ANGL)=2418.623 | | E(DIHE)=1095.862 E(IMPR)=232.330 E(VDW )=899.255 E(ELEC)=-23837.215 | | E(HARM)=2072.259 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=80.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.953 E(kin)=101.511 temperature=4.573 | | Etotal =103.014 grad(E)=0.550 E(BOND)=94.796 E(ANGL)=71.001 | | E(DIHE)=5.064 E(IMPR)=12.852 E(VDW )=54.554 E(ELEC)=127.563 | | E(HARM)=15.639 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=11.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5378.523 E(kin)=8651.293 temperature=389.734 | | Etotal =-14029.816 grad(E)=33.684 E(BOND)=3209.566 E(ANGL)=2363.400 | | E(DIHE)=1092.546 E(IMPR)=235.801 E(VDW )=859.413 E(ELEC)=-23891.645 | | E(HARM)=2007.367 E(CDIH)=17.086 E(NCS )=0.000 E(NOE )=76.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1177.891 E(kin)=404.658 temperature=18.230 | | Etotal =886.704 grad(E)=1.301 E(BOND)=198.971 E(ANGL)=148.649 | | E(DIHE)=5.606 E(IMPR)=18.581 E(VDW )=109.250 E(ELEC)=232.815 | | E(HARM)=475.320 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=9.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4938.246 E(kin)=9103.190 temperature=410.092 | | Etotal =-14041.437 grad(E)=32.955 E(BOND)=3154.338 E(ANGL)=2292.305 | | E(DIHE)=1097.811 E(IMPR)=206.636 E(VDW )=917.372 E(ELEC)=-23849.842 | | E(HARM)=2022.307 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=104.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4868.031 E(kin)=8896.975 temperature=400.802 | | Etotal =-13765.007 grad(E)=34.067 E(BOND)=3261.040 E(ANGL)=2412.344 | | E(DIHE)=1097.350 E(IMPR)=215.898 E(VDW )=802.657 E(ELEC)=-23768.413 | | E(HARM)=2119.460 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=78.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.423 E(kin)=105.609 temperature=4.758 | | Etotal =116.340 grad(E)=0.571 E(BOND)=97.592 E(ANGL)=67.966 | | E(DIHE)=2.190 E(IMPR)=5.019 E(VDW )=48.900 E(ELEC)=88.120 | | E(HARM)=39.741 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=10.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5250.900 E(kin)=8712.713 temperature=392.501 | | Etotal =-13963.613 grad(E)=33.779 E(BOND)=3222.434 E(ANGL)=2375.636 | | E(DIHE)=1093.747 E(IMPR)=230.825 E(VDW )=845.224 E(ELEC)=-23860.837 | | E(HARM)=2035.390 E(CDIH)=16.952 E(NCS )=0.000 E(NOE )=77.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1043.975 E(kin)=370.023 temperature=16.669 | | Etotal =778.598 grad(E)=1.174 E(BOND)=180.471 E(ANGL)=134.820 | | E(DIHE)=5.394 E(IMPR)=18.426 E(VDW )=100.764 E(ELEC)=213.169 | | E(HARM)=414.967 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=10.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.10483 3.69245 -13.18542 velocity [A/ps] : 0.03279 -0.03430 -0.00126 ang. mom. [amu A/ps] : 88046.70244 11799.69313 189772.92724 kin. ener. [Kcal/mol] : 1.00263 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.10483 3.69245 -13.18542 velocity [A/ps] : -0.00802 -0.01631 0.05577 ang. mom. [amu A/ps] :-378278.14541 -92538.77946-293100.43552 kin. ener. [Kcal/mol] : 1.53104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.10483 3.69245 -13.18542 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)=-4827.802 E(kin)=11235.942 temperature=506.171 | | Etotal =-16063.744 grad(E)=32.402 E(BOND)=3154.338 E(ANGL)=2292.305 | | E(DIHE)=1097.811 E(IMPR)=206.636 E(VDW )=917.372 E(ELEC)=-23849.842 | | E(HARM)=0.000 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=104.679 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-47.145 E(kin)=10888.661 temperature=490.526 | | Etotal =-10935.806 grad(E)=38.580 E(BOND)=4105.033 E(ANGL)=2977.028 | | E(DIHE)=1111.173 E(IMPR)=248.436 E(VDW )=610.023 E(ELEC)=-22985.647 | | E(HARM)=2897.406 E(CDIH)=20.880 E(NCS )=0.000 E(NOE )=79.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2184.245 E(kin)=10310.603 temperature=464.485 | | Etotal =-12494.848 grad(E)=36.492 E(BOND)=3747.492 E(ANGL)=2777.482 | | E(DIHE)=1102.369 E(IMPR)=224.889 E(VDW )=806.688 E(ELEC)=-23508.004 | | E(HARM)=2238.036 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=96.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1669.784 E(kin)=406.414 temperature=18.309 | | Etotal =1544.877 grad(E)=1.586 E(BOND)=270.387 E(ANGL)=184.833 | | E(DIHE)=3.764 E(IMPR)=15.541 E(VDW )=176.669 E(ELEC)=343.730 | | E(HARM)=999.676 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=6.303 | | 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 786600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-236.514 E(kin)=11148.000 temperature=502.209 | | Etotal =-11384.514 grad(E)=38.492 E(BOND)=4123.244 E(ANGL)=3046.402 | | E(DIHE)=1106.160 E(IMPR)=265.882 E(VDW )=842.235 E(ELEC)=-23450.316 | | E(HARM)=2551.848 E(CDIH)=25.453 E(NCS )=0.000 E(NOE )=104.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-84.971 E(kin)=11137.661 temperature=501.744 | | Etotal =-11222.632 grad(E)=38.335 E(BOND)=4095.049 E(ANGL)=2976.255 | | E(DIHE)=1116.042 E(IMPR)=262.794 E(VDW )=739.787 E(ELEC)=-23134.312 | | E(HARM)=2611.941 E(CDIH)=21.096 E(NCS )=0.000 E(NOE )=88.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.156 E(kin)=104.946 temperature=4.728 | | Etotal =166.633 grad(E)=0.377 E(BOND)=114.273 E(ANGL)=71.482 | | E(DIHE)=5.552 E(IMPR)=10.794 E(VDW )=67.303 E(ELEC)=130.973 | | E(HARM)=111.744 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=9.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1134.608 E(kin)=10724.132 temperature=483.114 | | Etotal =-11858.740 grad(E)=37.413 E(BOND)=3921.270 E(ANGL)=2876.869 | | E(DIHE)=1109.205 E(IMPR)=243.842 E(VDW )=773.238 E(ELEC)=-23321.158 | | E(HARM)=2424.989 E(CDIH)=20.422 E(NCS )=0.000 E(NOE )=92.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1582.179 E(kin)=509.018 temperature=22.931 | | Etotal =1269.583 grad(E)=1.476 E(BOND)=270.708 E(ANGL)=171.797 | | E(DIHE)=8.321 E(IMPR)=23.200 E(VDW )=137.803 E(ELEC)=320.255 | | E(HARM)=735.439 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=8.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-216.521 E(kin)=10987.352 temperature=494.972 | | Etotal =-11203.873 grad(E)=38.181 E(BOND)=4076.133 E(ANGL)=2975.054 | | E(DIHE)=1105.167 E(IMPR)=238.837 E(VDW )=852.929 E(ELEC)=-23196.885 | | E(HARM)=2619.879 E(CDIH)=23.193 E(NCS )=0.000 E(NOE )=101.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-335.127 E(kin)=11090.207 temperature=499.606 | | Etotal =-11425.334 grad(E)=38.090 E(BOND)=4044.298 E(ANGL)=2948.669 | | E(DIHE)=1106.311 E(IMPR)=254.810 E(VDW )=870.714 E(ELEC)=-23336.895 | | E(HARM)=2557.532 E(CDIH)=25.433 E(NCS )=0.000 E(NOE )=103.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.693 E(kin)=111.589 temperature=5.027 | | Etotal =129.186 grad(E)=0.422 E(BOND)=107.569 E(ANGL)=60.755 | | E(DIHE)=1.944 E(IMPR)=8.912 E(VDW )=33.327 E(ELEC)=83.001 | | E(HARM)=40.244 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-868.115 E(kin)=10846.157 temperature=488.611 | | Etotal =-11714.272 grad(E)=37.639 E(BOND)=3962.279 E(ANGL)=2900.802 | | E(DIHE)=1108.241 E(IMPR)=247.498 E(VDW )=805.730 E(ELEC)=-23326.404 | | E(HARM)=2469.170 E(CDIH)=22.092 E(NCS )=0.000 E(NOE )=96.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1346.152 E(kin)=454.603 temperature=20.480 | | Etotal =1059.181 grad(E)=1.270 E(BOND)=236.803 E(ANGL)=148.500 | | E(DIHE)=7.020 E(IMPR)=20.298 E(VDW )=123.051 E(ELEC)=265.946 | | E(HARM)=604.172 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=9.183 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-321.966 E(kin)=11324.609 temperature=510.165 | | Etotal =-11646.575 grad(E)=37.734 E(BOND)=3880.950 E(ANGL)=2945.551 | | E(DIHE)=1096.453 E(IMPR)=244.003 E(VDW )=767.033 E(ELEC)=-23183.603 | | E(HARM)=2500.024 E(CDIH)=24.807 E(NCS )=0.000 E(NOE )=78.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-225.205 E(kin)=11125.581 temperature=501.199 | | Etotal =-11350.786 grad(E)=38.140 E(BOND)=4038.872 E(ANGL)=3000.365 | | E(DIHE)=1104.730 E(IMPR)=241.156 E(VDW )=784.053 E(ELEC)=-23190.546 | | E(HARM)=2552.272 E(CDIH)=22.101 E(NCS )=0.000 E(NOE )=96.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.907 E(kin)=83.370 temperature=3.756 | | Etotal =108.796 grad(E)=0.238 E(BOND)=90.108 E(ANGL)=43.364 | | E(DIHE)=4.083 E(IMPR)=5.945 E(VDW )=41.814 E(ELEC)=62.408 | | E(HARM)=26.042 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=9.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-707.387 E(kin)=10916.013 temperature=491.758 | | Etotal =-11623.400 grad(E)=37.764 E(BOND)=3981.428 E(ANGL)=2925.693 | | E(DIHE)=1107.363 E(IMPR)=245.912 E(VDW )=800.311 E(ELEC)=-23292.439 | | E(HARM)=2489.945 E(CDIH)=22.094 E(NCS )=0.000 E(NOE )=96.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1198.954 E(kin)=413.975 temperature=18.649 | | Etotal =932.272 grad(E)=1.127 E(BOND)=212.571 E(ANGL)=137.360 | | E(DIHE)=6.590 E(IMPR)=18.039 E(VDW )=109.001 E(ELEC)=239.749 | | E(HARM)=524.626 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=9.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.04891 0.06227 0.04260 ang. mom. [amu A/ps] :-174350.45924 525000.90129-212757.17844 kin. ener. [Kcal/mol] : 3.59720 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7447 SELRPN: 0 atoms have been selected out of 7447 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.04660 0.04710 0.02398 ang. mom. [amu A/ps] : -59131.92250-489089.74521-254388.40932 kin. ener. [Kcal/mol] : 2.20932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 20971 exclusions, 7575 interactions(1-4) and 13396 GB exclusions NBONDS: found 785300 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)=-950.953 E(kin)=11002.740 temperature=495.665 | | Etotal =-11953.693 grad(E)=37.245 E(BOND)=3880.950 E(ANGL)=2945.551 | | E(DIHE)=3289.360 E(IMPR)=244.003 E(VDW )=767.033 E(ELEC)=-23183.603 | | E(HARM)=0.000 E(CDIH)=24.807 E(NCS )=0.000 E(NOE )=78.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-482.094 E(kin)=11250.423 temperature=506.823 | | Etotal =-11732.517 grad(E)=37.522 E(BOND)=3792.487 E(ANGL)=3221.036 | | E(DIHE)=2891.429 E(IMPR)=263.495 E(VDW )=520.151 E(ELEC)=-22574.186 | | E(HARM)=0.000 E(CDIH)=31.824 E(NCS )=0.000 E(NOE )=121.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-578.249 E(kin)=11047.679 temperature=497.690 | | Etotal =-11625.929 grad(E)=37.444 E(BOND)=3888.995 E(ANGL)=3152.528 | | E(DIHE)=3054.758 E(IMPR)=260.514 E(VDW )=764.966 E(ELEC)=-22893.019 | | E(HARM)=0.000 E(CDIH)=29.751 E(NCS )=0.000 E(NOE )=115.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.882 E(kin)=137.075 temperature=6.175 | | Etotal =224.747 grad(E)=0.335 E(BOND)=105.880 E(ANGL)=108.435 | | E(DIHE)=111.829 E(IMPR)=7.313 E(VDW )=115.249 E(ELEC)=240.555 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=10.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-864.302 E(kin)=11087.328 temperature=499.476 | | Etotal =-11951.630 grad(E)=37.304 E(BOND)=3732.812 E(ANGL)=3277.316 | | E(DIHE)=2779.335 E(IMPR)=295.671 E(VDW )=382.263 E(ELEC)=-22584.772 | | E(HARM)=0.000 E(CDIH)=26.145 E(NCS )=0.000 E(NOE )=139.601 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-718.625 E(kin)=11142.659 temperature=501.969 | | Etotal =-11861.284 grad(E)=37.236 E(BOND)=3813.439 E(ANGL)=3257.486 | | E(DIHE)=2823.650 E(IMPR)=283.931 E(VDW )=410.415 E(ELEC)=-22606.317 | | E(HARM)=0.000 E(CDIH)=29.536 E(NCS )=0.000 E(NOE )=126.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.352 E(kin)=87.307 temperature=3.933 | | Etotal =111.745 grad(E)=0.372 E(BOND)=104.608 E(ANGL)=44.736 | | E(DIHE)=32.104 E(IMPR)=9.192 E(VDW )=40.318 E(ELEC)=65.128 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=11.555 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-648.437 E(kin)=11095.169 temperature=499.829 | | Etotal =-11743.606 grad(E)=37.340 E(BOND)=3851.217 E(ANGL)=3205.007 | | E(DIHE)=2939.204 E(IMPR)=272.222 E(VDW )=587.690 E(ELEC)=-22749.668 | | E(HARM)=0.000 E(CDIH)=29.643 E(NCS )=0.000 E(NOE )=121.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.107 E(kin)=124.344 temperature=5.602 | | Etotal =212.949 grad(E)=0.369 E(BOND)=111.820 E(ANGL)=98.152 | | E(DIHE)=141.849 E(IMPR)=14.356 E(VDW )=197.182 E(ELEC)=227.165 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=12.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 790305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1167.314 E(kin)=11194.125 temperature=504.287 | | Etotal =-12361.439 grad(E)=36.833 E(BOND)=3620.510 E(ANGL)=3296.172 | | E(DIHE)=2731.829 E(IMPR)=328.299 E(VDW )=432.113 E(ELEC)=-22926.334 | | E(HARM)=0.000 E(CDIH)=29.293 E(NCS )=0.000 E(NOE )=126.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1017.688 E(kin)=11138.543 temperature=501.783 | | Etotal =-12156.232 grad(E)=37.027 E(BOND)=3766.252 E(ANGL)=3286.538 | | E(DIHE)=2753.979 E(IMPR)=304.677 E(VDW )=403.687 E(ELEC)=-22829.240 | | E(HARM)=0.000 E(CDIH)=33.636 E(NCS )=0.000 E(NOE )=124.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.253 E(kin)=77.314 temperature=3.483 | | Etotal =119.482 grad(E)=0.270 E(BOND)=90.290 E(ANGL)=50.899 | | E(DIHE)=13.502 E(IMPR)=13.222 E(VDW )=16.743 E(ELEC)=91.806 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=9.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-771.521 E(kin)=11109.627 temperature=500.481 | | Etotal =-11881.148 grad(E)=37.236 E(BOND)=3822.895 E(ANGL)=3232.184 | | E(DIHE)=2877.462 E(IMPR)=283.041 E(VDW )=526.356 E(ELEC)=-22776.192 | | E(HARM)=0.000 E(CDIH)=30.974 E(NCS )=0.000 E(NOE )=122.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=238.301 E(kin)=112.775 temperature=5.080 | | Etotal =269.862 grad(E)=0.370 E(BOND)=112.506 E(ANGL)=93.612 | | E(DIHE)=145.254 E(IMPR)=20.730 E(VDW )=183.133 E(ELEC)=196.517 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=11.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1509.355 E(kin)=11109.867 temperature=500.491 | | Etotal =-12619.222 grad(E)=36.883 E(BOND)=3695.680 E(ANGL)=3232.553 | | E(DIHE)=2672.100 E(IMPR)=301.962 E(VDW )=608.754 E(ELEC)=-23280.649 | | E(HARM)=0.000 E(CDIH)=24.018 E(NCS )=0.000 E(NOE )=126.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1351.450 E(kin)=11140.836 temperature=501.887 | | Etotal =-12492.287 grad(E)=36.782 E(BOND)=3729.581 E(ANGL)=3237.717 | | E(DIHE)=2704.208 E(IMPR)=310.267 E(VDW )=492.218 E(ELEC)=-23137.128 | | E(HARM)=0.000 E(CDIH)=32.100 E(NCS )=0.000 E(NOE )=138.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.472 E(kin)=69.084 temperature=3.112 | | Etotal =115.305 grad(E)=0.215 E(BOND)=92.488 E(ANGL)=65.903 | | E(DIHE)=18.197 E(IMPR)=9.381 E(VDW )=46.633 E(ELEC)=87.201 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=9.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-916.503 E(kin)=11117.429 temperature=500.832 | | Etotal =-12033.933 grad(E)=37.122 E(BOND)=3799.567 E(ANGL)=3233.567 | | E(DIHE)=2834.149 E(IMPR)=289.847 E(VDW )=517.821 E(ELEC)=-22866.426 | | E(HARM)=0.000 E(CDIH)=31.256 E(NCS )=0.000 E(NOE )=126.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=328.599 E(kin)=104.472 temperature=4.706 | | Etotal =357.732 grad(E)=0.391 E(BOND)=115.171 E(ANGL)=87.544 | | E(DIHE)=146.748 E(IMPR)=21.984 E(VDW )=160.983 E(ELEC)=235.142 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=13.305 | | 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 806089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1633.970 E(kin)=11107.003 temperature=500.362 | | Etotal =-12740.972 grad(E)=36.698 E(BOND)=3687.015 E(ANGL)=3234.417 | | E(DIHE)=2663.580 E(IMPR)=308.469 E(VDW )=582.116 E(ELEC)=-23357.210 | | E(HARM)=0.000 E(CDIH)=29.288 E(NCS )=0.000 E(NOE )=111.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1589.000 E(kin)=11113.007 temperature=500.633 | | Etotal =-12702.007 grad(E)=36.573 E(BOND)=3701.802 E(ANGL)=3252.639 | | E(DIHE)=2674.333 E(IMPR)=303.227 E(VDW )=602.696 E(ELEC)=-23379.996 | | E(HARM)=0.000 E(CDIH)=29.416 E(NCS )=0.000 E(NOE )=113.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.051 E(kin)=67.060 temperature=3.021 | | Etotal =83.104 grad(E)=0.307 E(BOND)=81.911 E(ANGL)=44.986 | | E(DIHE)=9.802 E(IMPR)=9.255 E(VDW )=19.905 E(ELEC)=79.774 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=4.555 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1051.003 E(kin)=11116.545 temperature=500.792 | | Etotal =-12167.547 grad(E)=37.012 E(BOND)=3780.014 E(ANGL)=3237.381 | | E(DIHE)=2802.185 E(IMPR)=292.523 E(VDW )=534.796 E(ELEC)=-22969.140 | | E(HARM)=0.000 E(CDIH)=30.888 E(NCS )=0.000 E(NOE )=123.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=399.130 E(kin)=98.153 temperature=4.422 | | Etotal =418.534 grad(E)=0.435 E(BOND)=116.115 E(ANGL)=81.204 | | E(DIHE)=146.061 E(IMPR)=20.794 E(VDW )=148.203 E(ELEC)=296.153 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=13.054 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 817635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1854.473 E(kin)=11093.607 temperature=499.759 | | Etotal =-12948.079 grad(E)=36.109 E(BOND)=3658.603 E(ANGL)=3201.636 | | E(DIHE)=2679.822 E(IMPR)=303.561 E(VDW )=598.374 E(ELEC)=-23505.912 | | E(HARM)=0.000 E(CDIH)=16.002 E(NCS )=0.000 E(NOE )=99.835 | | 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)=-1774.411 E(kin)=11124.947 temperature=501.171 | | Etotal =-12899.358 grad(E)=36.400 E(BOND)=3666.462 E(ANGL)=3254.033 | | E(DIHE)=2665.026 E(IMPR)=301.890 E(VDW )=636.978 E(ELEC)=-23562.513 | | E(HARM)=0.000 E(CDIH)=26.227 E(NCS )=0.000 E(NOE )=112.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.191 E(kin)=48.992 temperature=2.207 | | Etotal =79.083 grad(E)=0.211 E(BOND)=79.717 E(ANGL)=37.840 | | E(DIHE)=12.182 E(IMPR)=9.726 E(VDW )=39.184 E(ELEC)=106.275 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=9.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1171.571 E(kin)=11117.945 temperature=500.855 | | Etotal =-12289.516 grad(E)=36.910 E(BOND)=3761.089 E(ANGL)=3240.157 | | E(DIHE)=2779.326 E(IMPR)=294.084 E(VDW )=551.826 E(ELEC)=-23068.036 | | E(HARM)=0.000 E(CDIH)=30.111 E(NCS )=0.000 E(NOE )=121.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=454.290 E(kin)=91.860 temperature=4.138 | | Etotal =470.531 grad(E)=0.466 E(BOND)=118.682 E(ANGL)=75.976 | | E(DIHE)=142.884 E(IMPR)=19.705 E(VDW )=141.455 E(ELEC)=351.956 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=13.197 | | 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 828958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1995.655 E(kin)=11135.568 temperature=501.649 | | Etotal =-13131.223 grad(E)=36.133 E(BOND)=3628.741 E(ANGL)=3218.804 | | E(DIHE)=2649.045 E(IMPR)=315.443 E(VDW )=551.794 E(ELEC)=-23643.017 | | E(HARM)=0.000 E(CDIH)=25.362 E(NCS )=0.000 E(NOE )=122.605 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1902.250 E(kin)=11117.395 temperature=500.831 | | Etotal =-13019.645 grad(E)=36.279 E(BOND)=3646.361 E(ANGL)=3225.502 | | E(DIHE)=2681.040 E(IMPR)=303.553 E(VDW )=613.750 E(ELEC)=-23635.337 | | E(HARM)=0.000 E(CDIH)=30.257 E(NCS )=0.000 E(NOE )=115.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.490 E(kin)=49.875 temperature=2.247 | | Etotal =92.329 grad(E)=0.201 E(BOND)=71.655 E(ANGL)=40.422 | | E(DIHE)=19.275 E(IMPR)=8.411 E(VDW )=72.835 E(ELEC)=72.307 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=11.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1275.953 E(kin)=11117.867 temperature=500.852 | | Etotal =-12393.820 grad(E)=36.820 E(BOND)=3744.699 E(ANGL)=3238.063 | | E(DIHE)=2765.285 E(IMPR)=295.437 E(VDW )=560.673 E(ELEC)=-23149.079 | | E(HARM)=0.000 E(CDIH)=30.132 E(NCS )=0.000 E(NOE )=120.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=493.015 E(kin)=87.110 temperature=3.924 | | Etotal =506.226 grad(E)=0.491 E(BOND)=120.077 E(ANGL)=72.162 | | E(DIHE)=136.877 E(IMPR)=18.812 E(VDW )=135.567 E(ELEC)=382.533 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=13.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 839265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 841341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2199.051 E(kin)=11139.934 temperature=501.846 | | Etotal =-13338.986 grad(E)=35.954 E(BOND)=3658.762 E(ANGL)=3243.619 | | E(DIHE)=2654.385 E(IMPR)=290.351 E(VDW )=454.836 E(ELEC)=-23772.468 | | E(HARM)=0.000 E(CDIH)=29.267 E(NCS )=0.000 E(NOE )=102.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2128.953 E(kin)=11124.959 temperature=501.171 | | Etotal =-13253.912 grad(E)=36.026 E(BOND)=3621.599 E(ANGL)=3245.869 | | E(DIHE)=2645.734 E(IMPR)=288.988 E(VDW )=581.097 E(ELEC)=-23779.177 | | E(HARM)=0.000 E(CDIH)=26.429 E(NCS )=0.000 E(NOE )=115.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.191 E(kin)=49.345 temperature=2.223 | | Etotal =60.024 grad(E)=0.186 E(BOND)=73.758 E(ANGL)=41.290 | | E(DIHE)=7.026 E(IMPR)=12.470 E(VDW )=44.772 E(ELEC)=55.589 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=10.319 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1382.578 E(kin)=11118.753 temperature=500.892 | | Etotal =-12501.332 grad(E)=36.721 E(BOND)=3729.311 E(ANGL)=3239.039 | | E(DIHE)=2750.341 E(IMPR)=294.631 E(VDW )=563.226 E(ELEC)=-23227.841 | | E(HARM)=0.000 E(CDIH)=29.669 E(NCS )=0.000 E(NOE )=120.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=540.953 E(kin)=83.364 temperature=3.755 | | Etotal =552.805 grad(E)=0.533 E(BOND)=122.285 E(ANGL)=69.110 | | E(DIHE)=134.025 E(IMPR)=18.266 E(VDW )=127.974 E(ELEC)=414.549 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=12.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 850173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 852549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2380.783 E(kin)=11002.447 temperature=495.652 | | Etotal =-13383.230 grad(E)=35.808 E(BOND)=3666.831 E(ANGL)=3217.849 | | E(DIHE)=2673.000 E(IMPR)=299.057 E(VDW )=625.851 E(ELEC)=-23984.992 | | E(HARM)=0.000 E(CDIH)=20.604 E(NCS )=0.000 E(NOE )=98.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2320.686 E(kin)=11117.285 temperature=500.826 | | Etotal =-13437.971 grad(E)=35.856 E(BOND)=3584.848 E(ANGL)=3202.648 | | E(DIHE)=2668.745 E(IMPR)=286.490 E(VDW )=543.345 E(ELEC)=-23869.100 | | E(HARM)=0.000 E(CDIH)=29.851 E(NCS )=0.000 E(NOE )=115.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.758 E(kin)=50.904 temperature=2.293 | | Etotal =71.663 grad(E)=0.178 E(BOND)=73.547 E(ANGL)=37.259 | | E(DIHE)=8.946 E(IMPR)=5.203 E(VDW )=74.219 E(ELEC)=127.100 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=8.374 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1486.813 E(kin)=11118.590 temperature=500.884 | | Etotal =-12605.403 grad(E)=36.625 E(BOND)=3713.260 E(ANGL)=3234.995 | | E(DIHE)=2741.275 E(IMPR)=293.726 E(VDW )=561.017 E(ELEC)=-23299.092 | | E(HARM)=0.000 E(CDIH)=29.689 E(NCS )=0.000 E(NOE )=119.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=589.503 E(kin)=80.408 temperature=3.622 | | Etotal =599.045 grad(E)=0.574 E(BOND)=126.310 E(ANGL)=67.310 | | E(DIHE)=128.970 E(IMPR)=17.497 E(VDW )=123.323 E(ELEC)=441.775 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=12.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 862834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 865057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2477.595 E(kin)=11074.599 temperature=498.903 | | Etotal =-13552.193 grad(E)=35.839 E(BOND)=3664.360 E(ANGL)=3197.837 | | E(DIHE)=2644.034 E(IMPR)=302.924 E(VDW )=553.261 E(ELEC)=-24051.850 | | E(HARM)=0.000 E(CDIH)=32.244 E(NCS )=0.000 E(NOE )=104.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2392.916 E(kin)=11114.050 temperature=500.680 | | Etotal =-13506.966 grad(E)=35.793 E(BOND)=3581.415 E(ANGL)=3214.944 | | E(DIHE)=2650.738 E(IMPR)=299.740 E(VDW )=510.539 E(ELEC)=-23903.277 | | E(HARM)=0.000 E(CDIH)=28.131 E(NCS )=0.000 E(NOE )=110.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.791 E(kin)=52.155 temperature=2.350 | | Etotal =90.271 grad(E)=0.191 E(BOND)=60.709 E(ANGL)=42.750 | | E(DIHE)=12.464 E(IMPR)=4.532 E(VDW )=60.634 E(ELEC)=55.510 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=11.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1577.423 E(kin)=11118.136 temperature=500.864 | | Etotal =-12695.559 grad(E)=36.542 E(BOND)=3700.075 E(ANGL)=3232.990 | | E(DIHE)=2732.221 E(IMPR)=294.328 E(VDW )=555.969 E(ELEC)=-23359.510 | | E(HARM)=0.000 E(CDIH)=29.533 E(NCS )=0.000 E(NOE )=118.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=622.230 E(kin)=78.056 temperature=3.516 | | Etotal =630.030 grad(E)=0.602 E(BOND)=127.640 E(ANGL)=65.547 | | E(DIHE)=125.392 E(IMPR)=16.758 E(VDW )=119.519 E(ELEC)=456.958 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=12.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 875058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2583.658 E(kin)=11112.646 temperature=500.617 | | Etotal =-13696.304 grad(E)=35.480 E(BOND)=3687.775 E(ANGL)=3157.754 | | E(DIHE)=2623.355 E(IMPR)=295.288 E(VDW )=540.908 E(ELEC)=-24142.222 | | E(HARM)=0.000 E(CDIH)=42.209 E(NCS )=0.000 E(NOE )=98.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2527.672 E(kin)=11110.132 temperature=500.503 | | Etotal =-13637.805 grad(E)=35.734 E(BOND)=3573.719 E(ANGL)=3213.858 | | E(DIHE)=2641.975 E(IMPR)=295.766 E(VDW )=551.165 E(ELEC)=-24054.126 | | E(HARM)=0.000 E(CDIH)=32.636 E(NCS )=0.000 E(NOE )=107.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.671 E(kin)=53.959 temperature=2.431 | | Etotal =64.013 grad(E)=0.219 E(BOND)=68.994 E(ANGL)=31.060 | | E(DIHE)=10.897 E(IMPR)=9.425 E(VDW )=23.004 E(ELEC)=44.139 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=5.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1663.809 E(kin)=11117.408 temperature=500.831 | | Etotal =-12781.218 grad(E)=36.468 E(BOND)=3688.589 E(ANGL)=3231.251 | | E(DIHE)=2724.017 E(IMPR)=294.458 E(VDW )=555.532 E(ELEC)=-23422.657 | | E(HARM)=0.000 E(CDIH)=29.815 E(NCS )=0.000 E(NOE )=117.777 | | 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 550 steps ----------------------- | E(kin)+E(total)=653.250 E(kin)=76.216 temperature=3.433 | | Etotal =659.242 grad(E)=0.623 E(BOND)=128.698 E(ANGL)=63.434 | | E(DIHE)=122.384 E(IMPR)=16.234 E(VDW )=114.176 E(ELEC)=479.458 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=12.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 885694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2614.272 E(kin)=11091.214 temperature=499.651 | | Etotal =-13705.486 grad(E)=35.776 E(BOND)=3646.037 E(ANGL)=3148.709 | | E(DIHE)=2610.198 E(IMPR)=299.476 E(VDW )=540.760 E(ELEC)=-24086.290 | | E(HARM)=0.000 E(CDIH)=30.362 E(NCS )=0.000 E(NOE )=105.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2581.505 E(kin)=11104.801 temperature=500.263 | | Etotal =-13686.307 grad(E)=35.742 E(BOND)=3566.402 E(ANGL)=3187.717 | | E(DIHE)=2609.910 E(IMPR)=309.948 E(VDW )=540.490 E(ELEC)=-24027.712 | | E(HARM)=0.000 E(CDIH)=28.871 E(NCS )=0.000 E(NOE )=98.066 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.782 E(kin)=44.451 temperature=2.002 | | Etotal =48.591 grad(E)=0.220 E(BOND)=58.178 E(ANGL)=42.443 | | E(DIHE)=6.547 E(IMPR)=10.397 E(VDW )=30.452 E(ELEC)=53.471 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=5.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1740.284 E(kin)=11116.358 temperature=500.784 | | Etotal =-12856.642 grad(E)=36.408 E(BOND)=3678.406 E(ANGL)=3227.623 | | E(DIHE)=2714.508 E(IMPR)=295.749 E(VDW )=554.279 E(ELEC)=-23473.079 | | E(HARM)=0.000 E(CDIH)=29.737 E(NCS )=0.000 E(NOE )=116.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=674.931 E(kin)=74.173 temperature=3.341 | | Etotal =679.085 grad(E)=0.633 E(BOND)=128.862 E(ANGL)=63.114 | | E(DIHE)=121.358 E(IMPR)=16.399 E(VDW )=109.747 E(ELEC)=488.801 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=13.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2798.788 E(kin)=11131.220 temperature=501.453 | | Etotal =-13930.009 grad(E)=35.392 E(BOND)=3539.703 E(ANGL)=3210.322 | | E(DIHE)=2581.362 E(IMPR)=304.819 E(VDW )=447.775 E(ELEC)=-24134.125 | | E(HARM)=0.000 E(CDIH)=18.317 E(NCS )=0.000 E(NOE )=101.819 | | 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)=-2713.858 E(kin)=11121.571 temperature=501.019 | | Etotal =-13835.429 grad(E)=35.587 E(BOND)=3551.836 E(ANGL)=3181.598 | | E(DIHE)=2602.433 E(IMPR)=292.598 E(VDW )=498.427 E(ELEC)=-24095.604 | | E(HARM)=0.000 E(CDIH)=28.105 E(NCS )=0.000 E(NOE )=105.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.555 E(kin)=34.892 temperature=1.572 | | Etotal =76.742 grad(E)=0.124 E(BOND)=61.670 E(ANGL)=34.190 | | E(DIHE)=12.286 E(IMPR)=9.135 E(VDW )=47.617 E(ELEC)=43.014 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=7.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1815.174 E(kin)=11116.759 temperature=500.802 | | Etotal =-12931.933 grad(E)=36.344 E(BOND)=3668.670 E(ANGL)=3224.083 | | E(DIHE)=2705.887 E(IMPR)=295.507 E(VDW )=549.982 E(ELEC)=-23520.965 | | E(HARM)=0.000 E(CDIH)=29.611 E(NCS )=0.000 E(NOE )=115.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=698.704 E(kin)=71.930 temperature=3.240 | | Etotal =702.966 grad(E)=0.647 E(BOND)=129.453 E(ANGL)=62.589 | | E(DIHE)=120.409 E(IMPR)=15.980 E(VDW )=107.302 E(ELEC)=498.204 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=13.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 909915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2789.854 E(kin)=11180.827 temperature=503.688 | | Etotal =-13970.681 grad(E)=35.273 E(BOND)=3485.192 E(ANGL)=3188.767 | | E(DIHE)=2601.637 E(IMPR)=288.427 E(VDW )=528.323 E(ELEC)=-24189.697 | | E(HARM)=0.000 E(CDIH)=31.148 E(NCS )=0.000 E(NOE )=95.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2770.282 E(kin)=11097.998 temperature=499.957 | | Etotal =-13868.280 grad(E)=35.641 E(BOND)=3554.944 E(ANGL)=3156.470 | | E(DIHE)=2600.990 E(IMPR)=293.497 E(VDW )=501.016 E(ELEC)=-24107.610 | | E(HARM)=0.000 E(CDIH)=27.627 E(NCS )=0.000 E(NOE )=104.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.196 E(kin)=59.744 temperature=2.691 | | Etotal =72.108 grad(E)=0.267 E(BOND)=66.614 E(ANGL)=42.993 | | E(DIHE)=15.237 E(IMPR)=10.462 E(VDW )=46.844 E(ELEC)=70.255 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=9.340 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1883.396 E(kin)=11115.419 temperature=500.742 | | Etotal =-12998.815 grad(E)=36.294 E(BOND)=3660.547 E(ANGL)=3219.253 | | E(DIHE)=2698.394 E(IMPR)=295.363 E(VDW )=546.485 E(ELEC)=-23562.868 | | E(HARM)=0.000 E(CDIH)=29.469 E(NCS )=0.000 E(NOE )=114.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=716.916 E(kin)=71.293 temperature=3.212 | | Etotal =719.296 grad(E)=0.653 E(BOND)=129.367 E(ANGL)=63.818 | | E(DIHE)=119.202 E(IMPR)=15.659 E(VDW )=104.915 E(ELEC)=503.644 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=13.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 918353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2861.025 E(kin)=11161.082 temperature=502.799 | | Etotal =-14022.107 grad(E)=35.427 E(BOND)=3515.367 E(ANGL)=3174.949 | | E(DIHE)=2617.280 E(IMPR)=299.018 E(VDW )=430.446 E(ELEC)=-24181.862 | | E(HARM)=0.000 E(CDIH)=28.487 E(NCS )=0.000 E(NOE )=94.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.977 E(kin)=11108.490 temperature=500.429 | | Etotal =-13931.467 grad(E)=35.587 E(BOND)=3538.582 E(ANGL)=3122.306 | | E(DIHE)=2623.708 E(IMPR)=294.375 E(VDW )=483.114 E(ELEC)=-24115.219 | | E(HARM)=0.000 E(CDIH)=25.964 E(NCS )=0.000 E(NOE )=95.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.944 E(kin)=48.694 temperature=2.194 | | Etotal =53.466 grad(E)=0.204 E(BOND)=57.522 E(ANGL)=46.035 | | E(DIHE)=13.346 E(IMPR)=6.457 E(VDW )=40.216 E(ELEC)=53.054 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=2.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1946.035 E(kin)=11114.957 temperature=500.721 | | Etotal =-13060.992 grad(E)=36.247 E(BOND)=3652.416 E(ANGL)=3212.790 | | E(DIHE)=2693.415 E(IMPR)=295.297 E(VDW )=542.260 E(ELEC)=-23599.692 | | E(HARM)=0.000 E(CDIH)=29.236 E(NCS )=0.000 E(NOE )=113.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=731.218 E(kin)=70.035 temperature=3.155 | | Etotal =732.945 grad(E)=0.657 E(BOND)=129.485 E(ANGL)=67.285 | | E(DIHE)=116.708 E(IMPR)=15.222 E(VDW )=103.107 E(ELEC)=505.884 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=13.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 927354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2838.056 E(kin)=11116.421 temperature=500.787 | | Etotal =-13954.477 grad(E)=35.099 E(BOND)=3471.405 E(ANGL)=3126.469 | | E(DIHE)=2584.004 E(IMPR)=285.210 E(VDW )=457.741 E(ELEC)=-24034.572 | | E(HARM)=0.000 E(CDIH)=31.272 E(NCS )=0.000 E(NOE )=123.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2865.063 E(kin)=11093.254 temperature=499.743 | | Etotal =-13958.317 grad(E)=35.537 E(BOND)=3517.817 E(ANGL)=3103.319 | | E(DIHE)=2607.347 E(IMPR)=293.328 E(VDW )=377.455 E(ELEC)=-23990.273 | | E(HARM)=0.000 E(CDIH)=26.949 E(NCS )=0.000 E(NOE )=105.741 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.510 E(kin)=40.228 temperature=1.812 | | Etotal =49.052 grad(E)=0.272 E(BOND)=57.252 E(ANGL)=39.545 | | E(DIHE)=14.033 E(IMPR)=6.605 E(VDW )=47.669 E(ELEC)=77.103 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=6.352 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2003.474 E(kin)=11113.600 temperature=500.660 | | Etotal =-13117.075 grad(E)=36.203 E(BOND)=3644.003 E(ANGL)=3205.948 | | E(DIHE)=2688.036 E(IMPR)=295.174 E(VDW )=531.960 E(ELEC)=-23624.103 | | E(HARM)=0.000 E(CDIH)=29.093 E(NCS )=0.000 E(NOE )=112.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=742.144 E(kin)=68.754 temperature=3.097 | | Etotal =742.268 grad(E)=0.663 E(BOND)=130.326 E(ANGL)=71.023 | | E(DIHE)=114.960 E(IMPR)=14.838 E(VDW )=108.167 E(ELEC)=499.233 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=13.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2881.359 E(kin)=11156.269 temperature=502.582 | | Etotal =-14037.628 grad(E)=35.570 E(BOND)=3536.468 E(ANGL)=3140.814 | | E(DIHE)=2598.582 E(IMPR)=291.625 E(VDW )=449.857 E(ELEC)=-24190.702 | | E(HARM)=0.000 E(CDIH)=24.734 E(NCS )=0.000 E(NOE )=110.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.697 E(kin)=11106.838 temperature=500.355 | | Etotal =-13960.535 grad(E)=35.623 E(BOND)=3528.399 E(ANGL)=3144.027 | | E(DIHE)=2592.701 E(IMPR)=290.786 E(VDW )=454.685 E(ELEC)=-24108.286 | | E(HARM)=0.000 E(CDIH)=26.605 E(NCS )=0.000 E(NOE )=110.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.998 E(kin)=42.355 temperature=1.908 | | Etotal =51.063 grad(E)=0.262 E(BOND)=70.793 E(ANGL)=41.050 | | E(DIHE)=11.822 E(IMPR)=7.837 E(VDW )=14.175 E(ELEC)=93.010 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=6.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2053.487 E(kin)=11113.203 temperature=500.642 | | Etotal =-13166.690 grad(E)=36.169 E(BOND)=3637.203 E(ANGL)=3202.306 | | E(DIHE)=2682.428 E(IMPR)=294.916 E(VDW )=527.414 E(ELEC)=-23652.584 | | E(HARM)=0.000 E(CDIH)=28.947 E(NCS )=0.000 E(NOE )=112.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=747.286 E(kin)=67.506 temperature=3.041 | | Etotal =747.056 grad(E)=0.660 E(BOND)=130.462 E(ANGL)=71.126 | | E(DIHE)=113.798 E(IMPR)=14.557 E(VDW )=106.556 E(ELEC)=498.057 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=13.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3065.489 E(kin)=11090.702 temperature=499.628 | | Etotal =-14156.191 grad(E)=35.845 E(BOND)=3487.858 E(ANGL)=3202.179 | | E(DIHE)=2613.160 E(IMPR)=308.564 E(VDW )=619.146 E(ELEC)=-24503.934 | | E(HARM)=0.000 E(CDIH)=26.143 E(NCS )=0.000 E(NOE )=90.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2980.400 E(kin)=11121.723 temperature=501.026 | | Etotal =-14102.123 grad(E)=35.547 E(BOND)=3519.532 E(ANGL)=3182.919 | | E(DIHE)=2616.424 E(IMPR)=298.106 E(VDW )=471.394 E(ELEC)=-24322.699 | | E(HARM)=0.000 E(CDIH)=27.598 E(NCS )=0.000 E(NOE )=104.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.786 E(kin)=59.847 temperature=2.696 | | Etotal =90.127 grad(E)=0.267 E(BOND)=71.358 E(ANGL)=45.985 | | E(DIHE)=11.878 E(IMPR)=7.776 E(VDW )=60.183 E(ELEC)=132.170 | | E(HARM)=0.000 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2104.982 E(kin)=11113.676 temperature=500.663 | | Etotal =-13218.658 grad(E)=36.134 E(BOND)=3630.666 E(ANGL)=3201.229 | | E(DIHE)=2678.761 E(IMPR)=295.093 E(VDW )=524.302 E(ELEC)=-23689.813 | | E(HARM)=0.000 E(CDIH)=28.872 E(NCS )=0.000 E(NOE )=112.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=756.821 E(kin)=67.132 temperature=3.024 | | Etotal =757.266 grad(E)=0.660 E(BOND)=130.707 E(ANGL)=70.108 | | E(DIHE)=111.655 E(IMPR)=14.284 E(VDW )=105.306 E(ELEC)=508.735 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=13.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3088.608 E(kin)=11158.927 temperature=502.702 | | Etotal =-14247.535 grad(E)=35.587 E(BOND)=3343.807 E(ANGL)=3179.472 | | E(DIHE)=2622.196 E(IMPR)=293.961 E(VDW )=345.641 E(ELEC)=-24152.818 | | E(HARM)=0.000 E(CDIH)=23.551 E(NCS )=0.000 E(NOE )=96.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3101.303 E(kin)=11103.266 temperature=500.194 | | Etotal =-14204.570 grad(E)=35.431 E(BOND)=3499.120 E(ANGL)=3148.445 | | E(DIHE)=2619.980 E(IMPR)=300.599 E(VDW )=392.999 E(ELEC)=-24294.497 | | E(HARM)=0.000 E(CDIH)=27.049 E(NCS )=0.000 E(NOE )=101.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.244 E(kin)=67.634 temperature=3.047 | | Etotal =76.673 grad(E)=0.335 E(BOND)=67.958 E(ANGL)=49.318 | | E(DIHE)=9.059 E(IMPR)=6.042 E(VDW )=94.646 E(ELEC)=112.612 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=8.885 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2157.420 E(kin)=11113.128 temperature=500.638 | | Etotal =-13270.548 grad(E)=36.097 E(BOND)=3623.742 E(ANGL)=3198.451 | | E(DIHE)=2675.667 E(IMPR)=295.383 E(VDW )=517.391 E(ELEC)=-23721.638 | | E(HARM)=0.000 E(CDIH)=28.776 E(NCS )=0.000 E(NOE )=111.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=769.553 E(kin)=67.199 temperature=3.027 | | Etotal =769.445 grad(E)=0.666 E(BOND)=131.495 E(ANGL)=70.167 | | E(DIHE)=109.487 E(IMPR)=14.026 E(VDW )=108.797 E(ELEC)=513.896 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=13.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 950109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3028.110 E(kin)=11089.634 temperature=499.580 | | Etotal =-14117.744 grad(E)=35.781 E(BOND)=3421.409 E(ANGL)=3171.997 | | E(DIHE)=2573.110 E(IMPR)=305.360 E(VDW )=269.536 E(ELEC)=-24003.433 | | E(HARM)=0.000 E(CDIH)=26.605 E(NCS )=0.000 E(NOE )=117.672 | | 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)=-3065.081 E(kin)=11090.921 temperature=499.638 | | Etotal =-14156.003 grad(E)=35.516 E(BOND)=3499.888 E(ANGL)=3131.421 | | E(DIHE)=2593.873 E(IMPR)=293.757 E(VDW )=315.853 E(ELEC)=-24128.950 | | E(HARM)=0.000 E(CDIH)=27.402 E(NCS )=0.000 E(NOE )=110.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.195 E(kin)=56.320 temperature=2.537 | | Etotal =66.798 grad(E)=0.282 E(BOND)=70.998 E(ANGL)=50.547 | | E(DIHE)=15.954 E(IMPR)=6.144 E(VDW )=33.171 E(ELEC)=51.771 | | E(HARM)=0.000 E(CDIH)=6.682 E(NCS )=0.000 E(NOE )=9.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2202.803 E(kin)=11112.018 temperature=500.588 | | Etotal =-13314.821 grad(E)=36.068 E(BOND)=3617.550 E(ANGL)=3195.099 | | E(DIHE)=2671.577 E(IMPR)=295.302 E(VDW )=507.314 E(ELEC)=-23742.004 | | E(HARM)=0.000 E(CDIH)=28.707 E(NCS )=0.000 E(NOE )=111.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=775.762 E(kin)=66.872 temperature=3.013 | | Etotal =774.537 grad(E)=0.664 E(BOND)=131.936 E(ANGL)=70.840 | | E(DIHE)=108.252 E(IMPR)=13.744 E(VDW )=115.019 E(ELEC)=508.821 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=13.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 953327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2993.040 E(kin)=11090.632 temperature=499.625 | | Etotal =-14083.672 grad(E)=36.081 E(BOND)=3441.713 E(ANGL)=3178.466 | | E(DIHE)=2611.493 E(IMPR)=302.266 E(VDW )=325.944 E(ELEC)=-24079.604 | | E(HARM)=0.000 E(CDIH)=33.225 E(NCS )=0.000 E(NOE )=102.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3037.278 E(kin)=11096.316 temperature=499.881 | | Etotal =-14133.594 grad(E)=35.516 E(BOND)=3496.829 E(ANGL)=3169.687 | | E(DIHE)=2596.883 E(IMPR)=295.739 E(VDW )=304.834 E(ELEC)=-24136.976 | | E(HARM)=0.000 E(CDIH)=29.712 E(NCS )=0.000 E(NOE )=109.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.814 E(kin)=65.563 temperature=2.954 | | Etotal =73.288 grad(E)=0.395 E(BOND)=65.265 E(ANGL)=44.880 | | E(DIHE)=8.990 E(IMPR)=6.431 E(VDW )=22.856 E(ELEC)=56.679 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=9.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2242.540 E(kin)=11111.270 temperature=500.555 | | Etotal =-13353.810 grad(E)=36.042 E(BOND)=3611.801 E(ANGL)=3193.889 | | E(DIHE)=2668.021 E(IMPR)=295.323 E(VDW )=497.673 E(ELEC)=-23760.812 | | E(HARM)=0.000 E(CDIH)=28.755 E(NCS )=0.000 E(NOE )=111.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=777.666 E(kin)=66.894 temperature=3.014 | | Etotal =775.886 grad(E)=0.665 E(BOND)=132.068 E(ANGL)=70.033 | | E(DIHE)=106.852 E(IMPR)=13.486 E(VDW )=120.348 E(ELEC)=503.784 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=12.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3077.079 E(kin)=11075.065 temperature=498.924 | | Etotal =-14152.143 grad(E)=35.641 E(BOND)=3462.553 E(ANGL)=3209.529 | | E(DIHE)=2599.831 E(IMPR)=286.448 E(VDW )=414.463 E(ELEC)=-24280.871 | | E(HARM)=0.000 E(CDIH)=39.048 E(NCS )=0.000 E(NOE )=116.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3081.790 E(kin)=11107.129 temperature=500.368 | | Etotal =-14188.919 grad(E)=35.477 E(BOND)=3490.813 E(ANGL)=3162.070 | | E(DIHE)=2609.482 E(IMPR)=296.039 E(VDW )=377.807 E(ELEC)=-24254.853 | | E(HARM)=0.000 E(CDIH)=26.713 E(NCS )=0.000 E(NOE )=103.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.984 E(kin)=68.652 temperature=3.093 | | Etotal =74.573 grad(E)=0.433 E(BOND)=65.692 E(ANGL)=53.666 | | E(DIHE)=6.614 E(IMPR)=3.766 E(VDW )=35.111 E(ELEC)=50.493 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=9.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2280.688 E(kin)=11111.082 temperature=500.546 | | Etotal =-13391.770 grad(E)=36.016 E(BOND)=3606.302 E(ANGL)=3192.443 | | E(DIHE)=2665.360 E(IMPR)=295.355 E(VDW )=492.224 E(ELEC)=-23783.269 | | E(HARM)=0.000 E(CDIH)=28.662 E(NCS )=0.000 E(NOE )=111.154 | | 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 1100 steps ----------------------- | E(kin)+E(total)=779.666 E(kin)=66.981 temperature=3.017 | | Etotal =777.913 grad(E)=0.666 E(BOND)=132.214 E(ANGL)=69.689 | | E(DIHE)=105.114 E(IMPR)=13.201 E(VDW )=120.435 E(ELEC)=502.959 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=12.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3212.892 E(kin)=11042.996 temperature=497.479 | | Etotal =-14255.888 grad(E)=35.326 E(BOND)=3415.794 E(ANGL)=3261.800 | | E(DIHE)=2593.328 E(IMPR)=290.511 E(VDW )=295.718 E(ELEC)=-24243.063 | | E(HARM)=0.000 E(CDIH)=20.766 E(NCS )=0.000 E(NOE )=109.258 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3144.579 E(kin)=11114.872 temperature=500.717 | | Etotal =-14259.451 grad(E)=35.390 E(BOND)=3479.151 E(ANGL)=3207.485 | | E(DIHE)=2600.939 E(IMPR)=295.365 E(VDW )=334.255 E(ELEC)=-24322.771 | | E(HARM)=0.000 E(CDIH)=31.052 E(NCS )=0.000 E(NOE )=115.074 | | 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)=65.043 E(kin)=52.356 temperature=2.359 | | Etotal =83.056 grad(E)=0.315 E(BOND)=62.593 E(ANGL)=50.674 | | E(DIHE)=12.881 E(IMPR)=5.791 E(VDW )=46.940 E(ELEC)=60.910 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2318.248 E(kin)=11111.247 temperature=500.554 | | Etotal =-13429.495 grad(E)=35.989 E(BOND)=3600.773 E(ANGL)=3193.097 | | E(DIHE)=2662.559 E(IMPR)=295.356 E(VDW )=485.356 E(ELEC)=-23806.725 | | E(HARM)=0.000 E(CDIH)=28.766 E(NCS )=0.000 E(NOE )=111.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=782.733 E(kin)=66.416 temperature=2.992 | | Etotal =781.312 grad(E)=0.667 E(BOND)=132.526 E(ANGL)=69.039 | | E(DIHE)=103.675 E(IMPR)=12.968 E(VDW )=122.505 E(ELEC)=504.217 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=12.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3038.919 E(kin)=11145.709 temperature=502.106 | | Etotal =-14184.629 grad(E)=35.261 E(BOND)=3489.456 E(ANGL)=3195.914 | | E(DIHE)=2572.169 E(IMPR)=311.085 E(VDW )=288.891 E(ELEC)=-24192.058 | | E(HARM)=0.000 E(CDIH)=39.278 E(NCS )=0.000 E(NOE )=110.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3034.417 E(kin)=11079.041 temperature=499.103 | | Etotal =-14113.458 grad(E)=35.507 E(BOND)=3501.283 E(ANGL)=3209.935 | | E(DIHE)=2587.471 E(IMPR)=300.891 E(VDW )=379.266 E(ELEC)=-24229.668 | | E(HARM)=0.000 E(CDIH)=29.921 E(NCS )=0.000 E(NOE )=107.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.255 E(kin)=55.497 temperature=2.500 | | Etotal =62.596 grad(E)=0.269 E(BOND)=45.336 E(ANGL)=44.939 | | E(DIHE)=6.033 E(IMPR)=7.181 E(VDW )=36.580 E(ELEC)=42.631 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=4.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2348.089 E(kin)=11109.905 temperature=500.493 | | Etotal =-13457.994 grad(E)=35.969 E(BOND)=3596.628 E(ANGL)=3193.798 | | E(DIHE)=2659.430 E(IMPR)=295.586 E(VDW )=480.935 E(ELEC)=-23824.348 | | E(HARM)=0.000 E(CDIH)=28.814 E(NCS )=0.000 E(NOE )=111.162 | | 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 1200 steps ----------------------- | E(kin)+E(total)=779.630 E(kin)=66.311 temperature=2.987 | | Etotal =777.081 grad(E)=0.663 E(BOND)=131.576 E(ANGL)=68.288 | | E(DIHE)=102.602 E(IMPR)=12.827 E(VDW )=122.014 E(ELEC)=500.860 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=12.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3077.769 E(kin)=11087.600 temperature=499.488 | | Etotal =-14165.369 grad(E)=35.498 E(BOND)=3500.456 E(ANGL)=3108.737 | | E(DIHE)=2588.348 E(IMPR)=311.550 E(VDW )=397.256 E(ELEC)=-24215.380 | | E(HARM)=0.000 E(CDIH)=34.802 E(NCS )=0.000 E(NOE )=108.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3066.824 E(kin)=11103.416 temperature=500.201 | | Etotal =-14170.240 grad(E)=35.491 E(BOND)=3504.312 E(ANGL)=3183.686 | | E(DIHE)=2582.940 E(IMPR)=303.633 E(VDW )=301.480 E(ELEC)=-24178.693 | | E(HARM)=0.000 E(CDIH)=30.908 E(NCS )=0.000 E(NOE )=101.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.979 E(kin)=48.755 temperature=2.196 | | Etotal =53.402 grad(E)=0.258 E(BOND)=52.636 E(ANGL)=49.322 | | E(DIHE)=11.840 E(IMPR)=8.055 E(VDW )=52.392 E(ELEC)=45.686 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=6.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2376.838 E(kin)=11109.645 temperature=500.481 | | Etotal =-13486.483 grad(E)=35.950 E(BOND)=3592.935 E(ANGL)=3193.394 | | E(DIHE)=2656.371 E(IMPR)=295.908 E(VDW )=473.757 E(ELEC)=-23838.522 | | E(HARM)=0.000 E(CDIH)=28.898 E(NCS )=0.000 E(NOE )=110.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=776.770 E(kin)=65.711 temperature=2.960 | | Etotal =774.142 grad(E)=0.658 E(BOND)=130.605 E(ANGL)=67.661 | | E(DIHE)=101.668 E(IMPR)=12.768 E(VDW )=125.054 E(ELEC)=495.713 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=12.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2994.803 E(kin)=11200.205 temperature=504.561 | | Etotal =-14195.007 grad(E)=35.249 E(BOND)=3474.141 E(ANGL)=3148.692 | | E(DIHE)=2572.847 E(IMPR)=300.482 E(VDW )=348.011 E(ELEC)=-24184.224 | | E(HARM)=0.000 E(CDIH)=20.369 E(NCS )=0.000 E(NOE )=124.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3041.986 E(kin)=11090.645 temperature=499.625 | | Etotal =-14132.631 grad(E)=35.514 E(BOND)=3507.727 E(ANGL)=3208.125 | | E(DIHE)=2568.857 E(IMPR)=313.116 E(VDW )=318.963 E(ELEC)=-24195.143 | | E(HARM)=0.000 E(CDIH)=27.536 E(NCS )=0.000 E(NOE )=118.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.095 E(kin)=49.225 temperature=2.218 | | Etotal =57.093 grad(E)=0.226 E(BOND)=66.982 E(ANGL)=35.915 | | E(DIHE)=6.806 E(IMPR)=8.704 E(VDW )=33.377 E(ELEC)=58.696 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=14.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2402.421 E(kin)=11108.914 temperature=500.449 | | Etotal =-13511.335 grad(E)=35.933 E(BOND)=3589.658 E(ANGL)=3193.960 | | E(DIHE)=2653.005 E(IMPR)=296.570 E(VDW )=467.804 E(ELEC)=-23852.238 | | E(HARM)=0.000 E(CDIH)=28.845 E(NCS )=0.000 E(NOE )=111.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=772.376 E(kin)=65.256 temperature=2.940 | | Etotal =769.293 grad(E)=0.652 E(BOND)=129.780 E(ANGL)=66.780 | | E(DIHE)=101.113 E(IMPR)=13.062 E(VDW )=126.356 E(ELEC)=491.035 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=12.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3054.979 E(kin)=11120.633 temperature=500.976 | | Etotal =-14175.612 grad(E)=34.983 E(BOND)=3464.973 E(ANGL)=3170.210 | | E(DIHE)=2574.098 E(IMPR)=296.957 E(VDW )=238.878 E(ELEC)=-24059.752 | | E(HARM)=0.000 E(CDIH)=24.384 E(NCS )=0.000 E(NOE )=114.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3082.059 E(kin)=11103.332 temperature=500.197 | | Etotal =-14185.391 grad(E)=35.459 E(BOND)=3493.900 E(ANGL)=3218.704 | | E(DIHE)=2566.003 E(IMPR)=298.311 E(VDW )=236.043 E(ELEC)=-24133.263 | | E(HARM)=0.000 E(CDIH)=27.931 E(NCS )=0.000 E(NOE )=106.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.263 E(kin)=47.934 temperature=2.159 | | Etotal =54.476 grad(E)=0.236 E(BOND)=58.905 E(ANGL)=37.321 | | E(DIHE)=9.968 E(IMPR)=4.400 E(VDW )=49.501 E(ELEC)=70.068 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=9.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2427.593 E(kin)=11108.708 temperature=500.439 | | Etotal =-13536.300 grad(E)=35.915 E(BOND)=3586.111 E(ANGL)=3194.877 | | E(DIHE)=2649.782 E(IMPR)=296.634 E(VDW )=459.220 E(ELEC)=-23862.646 | | E(HARM)=0.000 E(CDIH)=28.812 E(NCS )=0.000 E(NOE )=110.909 | | 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 1350 steps ----------------------- | E(kin)+E(total)=768.762 E(kin)=64.706 temperature=2.915 | | Etotal =765.641 grad(E)=0.648 E(BOND)=129.130 E(ANGL)=66.089 | | E(DIHE)=100.593 E(IMPR)=12.850 E(VDW )=131.837 E(ELEC)=484.958 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=12.525 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 954955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2985.463 E(kin)=11075.836 temperature=498.958 | | Etotal =-14061.299 grad(E)=35.439 E(BOND)=3582.066 E(ANGL)=3189.726 | | E(DIHE)=2556.491 E(IMPR)=297.159 E(VDW )=364.614 E(ELEC)=-24191.968 | | E(HARM)=0.000 E(CDIH)=32.689 E(NCS )=0.000 E(NOE )=107.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3002.092 E(kin)=11090.668 temperature=499.627 | | Etotal =-14092.760 grad(E)=35.535 E(BOND)=3511.366 E(ANGL)=3165.205 | | E(DIHE)=2567.400 E(IMPR)=288.659 E(VDW )=276.393 E(ELEC)=-24041.265 | | E(HARM)=0.000 E(CDIH)=28.218 E(NCS )=0.000 E(NOE )=111.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.476 E(kin)=52.013 temperature=2.343 | | Etotal =54.894 grad(E)=0.242 E(BOND)=65.096 E(ANGL)=44.063 | | E(DIHE)=9.083 E(IMPR)=7.774 E(VDW )=28.316 E(ELEC)=51.238 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=10.520 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2448.110 E(kin)=11108.063 temperature=500.410 | | Etotal =-13556.174 grad(E)=35.902 E(BOND)=3583.442 E(ANGL)=3193.817 | | E(DIHE)=2646.840 E(IMPR)=296.350 E(VDW )=452.690 E(ELEC)=-23869.025 | | E(HARM)=0.000 E(CDIH)=28.790 E(NCS )=0.000 E(NOE )=110.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=762.413 E(kin)=64.383 temperature=2.900 | | Etotal =758.975 grad(E)=0.642 E(BOND)=128.151 E(ANGL)=65.662 | | E(DIHE)=99.971 E(IMPR)=12.790 E(VDW )=133.940 E(ELEC)=477.470 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=12.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2976.041 E(kin)=11123.704 temperature=501.115 | | Etotal =-14099.745 grad(E)=35.601 E(BOND)=3591.109 E(ANGL)=3230.552 | | E(DIHE)=2605.400 E(IMPR)=307.372 E(VDW )=259.857 E(ELEC)=-24226.256 | | E(HARM)=0.000 E(CDIH)=27.802 E(NCS )=0.000 E(NOE )=104.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2921.689 E(kin)=11099.952 temperature=500.045 | | Etotal =-14021.641 grad(E)=35.596 E(BOND)=3522.809 E(ANGL)=3235.783 | | E(DIHE)=2586.082 E(IMPR)=318.193 E(VDW )=299.909 E(ELEC)=-24119.853 | | E(HARM)=0.000 E(CDIH)=28.451 E(NCS )=0.000 E(NOE )=106.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.511 E(kin)=59.726 temperature=2.691 | | Etotal =68.523 grad(E)=0.286 E(BOND)=72.067 E(ANGL)=49.234 | | E(DIHE)=11.324 E(IMPR)=5.422 E(VDW )=47.156 E(ELEC)=53.171 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=8.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2464.441 E(kin)=11107.784 temperature=500.398 | | Etotal =-13572.224 grad(E)=35.891 E(BOND)=3581.351 E(ANGL)=3195.264 | | E(DIHE)=2644.745 E(IMPR)=297.103 E(VDW )=447.422 E(ELEC)=-23877.675 | | E(HARM)=0.000 E(CDIH)=28.779 E(NCS )=0.000 E(NOE )=110.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=754.149 E(kin)=64.245 temperature=2.894 | | Etotal =750.702 grad(E)=0.635 E(BOND)=127.114 E(ANGL)=65.612 | | E(DIHE)=98.878 E(IMPR)=13.222 E(VDW )=134.816 E(ELEC)=471.496 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=12.360 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 951890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3088.342 E(kin)=11117.765 temperature=500.847 | | Etotal =-14206.107 grad(E)=35.186 E(BOND)=3522.992 E(ANGL)=3215.917 | | E(DIHE)=2596.726 E(IMPR)=275.079 E(VDW )=306.614 E(ELEC)=-24253.715 | | E(HARM)=0.000 E(CDIH)=25.405 E(NCS )=0.000 E(NOE )=104.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3090.746 E(kin)=11112.082 temperature=500.591 | | Etotal =-14202.828 grad(E)=35.406 E(BOND)=3503.778 E(ANGL)=3170.021 | | E(DIHE)=2601.489 E(IMPR)=285.359 E(VDW )=286.595 E(ELEC)=-24182.583 | | E(HARM)=0.000 E(CDIH)=30.571 E(NCS )=0.000 E(NOE )=101.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.262 E(kin)=59.664 temperature=2.688 | | Etotal =60.452 grad(E)=0.322 E(BOND)=82.977 E(ANGL)=36.945 | | E(DIHE)=7.954 E(IMPR)=8.696 E(VDW )=34.115 E(ELEC)=54.147 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=6.043 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2485.318 E(kin)=11107.927 temperature=500.404 | | Etotal =-13593.245 grad(E)=35.875 E(BOND)=3578.765 E(ANGL)=3194.423 | | E(DIHE)=2643.303 E(IMPR)=296.711 E(VDW )=442.061 E(ELEC)=-23887.838 | | E(HARM)=0.000 E(CDIH)=28.838 E(NCS )=0.000 E(NOE )=110.492 | | 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 1500 steps ----------------------- | E(kin)+E(total)=749.986 E(kin)=64.102 temperature=2.888 | | Etotal =746.796 grad(E)=0.633 E(BOND)=126.660 E(ANGL)=65.019 | | E(DIHE)=97.537 E(IMPR)=13.265 E(VDW )=135.800 E(ELEC)=466.895 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=12.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3092.933 E(kin)=11079.872 temperature=499.140 | | Etotal =-14172.804 grad(E)=35.583 E(BOND)=3561.939 E(ANGL)=3158.175 | | E(DIHE)=2588.013 E(IMPR)=297.455 E(VDW )=218.550 E(ELEC)=-24123.311 | | E(HARM)=0.000 E(CDIH)=36.452 E(NCS )=0.000 E(NOE )=89.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3060.826 E(kin)=11101.230 temperature=500.102 | | Etotal =-14162.056 grad(E)=35.445 E(BOND)=3501.099 E(ANGL)=3201.573 | | E(DIHE)=2595.937 E(IMPR)=289.624 E(VDW )=274.100 E(ELEC)=-24165.487 | | E(HARM)=0.000 E(CDIH)=32.376 E(NCS )=0.000 E(NOE )=108.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.853 E(kin)=56.712 temperature=2.555 | | Etotal =58.137 grad(E)=0.198 E(BOND)=66.195 E(ANGL)=36.169 | | E(DIHE)=11.914 E(IMPR)=14.237 E(VDW )=32.519 E(ELEC)=62.015 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=7.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2503.882 E(kin)=11107.711 temperature=500.394 | | Etotal =-13611.593 grad(E)=35.861 E(BOND)=3576.260 E(ANGL)=3194.653 | | E(DIHE)=2641.775 E(IMPR)=296.483 E(VDW )=436.643 E(ELEC)=-23896.795 | | E(HARM)=0.000 E(CDIH)=28.953 E(NCS )=0.000 E(NOE )=110.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=744.774 E(kin)=63.888 temperature=2.878 | | Etotal =741.568 grad(E)=0.629 E(BOND)=125.916 E(ANGL)=64.304 | | E(DIHE)=96.339 E(IMPR)=13.357 E(VDW )=136.973 E(ELEC)=462.050 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=12.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3035.846 E(kin)=11161.547 temperature=502.820 | | Etotal =-14197.392 grad(E)=35.422 E(BOND)=3539.053 E(ANGL)=3171.748 | | E(DIHE)=2595.764 E(IMPR)=277.067 E(VDW )=179.504 E(ELEC)=-24089.549 | | E(HARM)=0.000 E(CDIH)=24.786 E(NCS )=0.000 E(NOE )=104.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3047.821 E(kin)=11093.089 temperature=499.736 | | Etotal =-14140.910 grad(E)=35.449 E(BOND)=3503.390 E(ANGL)=3219.596 | | E(DIHE)=2595.017 E(IMPR)=294.766 E(VDW )=235.028 E(ELEC)=-24121.287 | | E(HARM)=0.000 E(CDIH)=32.980 E(NCS )=0.000 E(NOE )=99.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.390 E(kin)=48.585 temperature=2.189 | | Etotal =61.478 grad(E)=0.129 E(BOND)=54.577 E(ANGL)=32.901 | | E(DIHE)=7.451 E(IMPR)=7.773 E(VDW )=27.483 E(ELEC)=50.802 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2520.880 E(kin)=11107.254 temperature=500.374 | | Etotal =-13628.134 grad(E)=35.848 E(BOND)=3573.983 E(ANGL)=3195.433 | | E(DIHE)=2640.314 E(IMPR)=296.429 E(VDW )=430.343 E(ELEC)=-23903.810 | | E(HARM)=0.000 E(CDIH)=29.078 E(NCS )=0.000 E(NOE )=110.096 | | 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 1600 steps ----------------------- | E(kin)+E(total)=739.177 E(kin)=63.517 temperature=2.861 | | Etotal =735.757 grad(E)=0.623 E(BOND)=124.953 E(ANGL)=63.706 | | E(DIHE)=95.179 E(IMPR)=13.221 E(VDW )=139.389 E(ELEC)=456.535 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=12.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 948105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2967.125 E(kin)=11028.308 temperature=496.817 | | Etotal =-13995.433 grad(E)=35.530 E(BOND)=3553.754 E(ANGL)=3230.728 | | E(DIHE)=2576.708 E(IMPR)=291.454 E(VDW )=209.635 E(ELEC)=-23994.941 | | E(HARM)=0.000 E(CDIH)=29.438 E(NCS )=0.000 E(NOE )=107.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3041.485 E(kin)=11087.070 temperature=499.464 | | Etotal =-14128.555 grad(E)=35.430 E(BOND)=3495.031 E(ANGL)=3202.659 | | E(DIHE)=2590.575 E(IMPR)=294.154 E(VDW )=264.120 E(ELEC)=-24101.345 | | E(HARM)=0.000 E(CDIH)=29.842 E(NCS )=0.000 E(NOE )=96.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.480 E(kin)=58.952 temperature=2.656 | | Etotal =70.798 grad(E)=0.199 E(BOND)=53.201 E(ANGL)=29.803 | | E(DIHE)=9.112 E(IMPR)=5.715 E(VDW )=59.058 E(ELEC)=55.679 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2536.656 E(kin)=11106.642 temperature=500.346 | | Etotal =-13643.299 grad(E)=35.836 E(BOND)=3571.590 E(ANGL)=3195.652 | | E(DIHE)=2638.807 E(IMPR)=296.360 E(VDW )=425.306 E(ELEC)=-23909.796 | | E(HARM)=0.000 E(CDIH)=29.102 E(NCS )=0.000 E(NOE )=109.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=733.364 E(kin)=63.478 temperature=2.860 | | Etotal =729.688 grad(E)=0.619 E(BOND)=124.133 E(ANGL)=62.959 | | E(DIHE)=94.126 E(IMPR)=13.063 E(VDW )=140.564 E(ELEC)=450.943 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=12.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2969.866 E(kin)=11101.956 temperature=500.135 | | Etotal =-14071.823 grad(E)=35.641 E(BOND)=3599.841 E(ANGL)=3167.266 | | E(DIHE)=2592.580 E(IMPR)=272.762 E(VDW )=134.014 E(ELEC)=-23977.414 | | E(HARM)=0.000 E(CDIH)=31.530 E(NCS )=0.000 E(NOE )=107.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2941.616 E(kin)=11101.512 temperature=500.115 | | Etotal =-14043.128 grad(E)=35.594 E(BOND)=3526.358 E(ANGL)=3206.241 | | E(DIHE)=2585.295 E(IMPR)=285.019 E(VDW )=200.369 E(ELEC)=-23986.958 | | E(HARM)=0.000 E(CDIH)=29.771 E(NCS )=0.000 E(NOE )=110.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.039 E(kin)=38.230 temperature=1.722 | | Etotal =40.329 grad(E)=0.148 E(BOND)=49.563 E(ANGL)=32.944 | | E(DIHE)=8.338 E(IMPR)=4.876 E(VDW )=36.972 E(ELEC)=50.009 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=8.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2548.567 E(kin)=11106.491 temperature=500.339 | | Etotal =-13655.058 grad(E)=35.828 E(BOND)=3570.260 E(ANGL)=3195.963 | | E(DIHE)=2637.233 E(IMPR)=296.027 E(VDW )=418.690 E(ELEC)=-23912.065 | | E(HARM)=0.000 E(CDIH)=29.121 E(NCS )=0.000 E(NOE )=109.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=725.738 E(kin)=62.886 temperature=2.833 | | Etotal =722.077 grad(E)=0.612 E(BOND)=122.827 E(ANGL)=62.309 | | E(DIHE)=93.182 E(IMPR)=13.038 E(VDW )=143.742 E(ELEC)=444.536 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=12.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2964.449 E(kin)=11193.043 temperature=504.238 | | Etotal =-14157.492 grad(E)=35.410 E(BOND)=3532.575 E(ANGL)=3192.541 | | E(DIHE)=2577.313 E(IMPR)=276.084 E(VDW )=260.232 E(ELEC)=-24121.040 | | E(HARM)=0.000 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=104.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3000.794 E(kin)=11100.553 temperature=500.072 | | Etotal =-14101.347 grad(E)=35.526 E(BOND)=3519.533 E(ANGL)=3203.827 | | E(DIHE)=2577.895 E(IMPR)=278.406 E(VDW )=242.731 E(ELEC)=-24046.950 | | E(HARM)=0.000 E(CDIH)=24.657 E(NCS )=0.000 E(NOE )=98.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.047 E(kin)=46.792 temperature=2.108 | | Etotal =57.377 grad(E)=0.108 E(BOND)=62.940 E(ANGL)=25.775 | | E(DIHE)=8.424 E(IMPR)=9.007 E(VDW )=76.999 E(ELEC)=75.794 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=7.819 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2561.488 E(kin)=11106.322 temperature=500.332 | | Etotal =-13667.809 grad(E)=35.820 E(BOND)=3568.811 E(ANGL)=3196.188 | | E(DIHE)=2635.538 E(IMPR)=295.523 E(VDW )=413.662 E(ELEC)=-23915.919 | | E(HARM)=0.000 E(CDIH)=28.994 E(NCS )=0.000 E(NOE )=109.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=719.286 E(kin)=62.491 temperature=2.815 | | Etotal =715.626 grad(E)=0.605 E(BOND)=121.820 E(ANGL)=61.581 | | E(DIHE)=92.383 E(IMPR)=13.269 E(VDW )=145.259 E(ELEC)=438.902 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=12.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2948.802 E(kin)=10994.369 temperature=495.288 | | Etotal =-13943.171 grad(E)=35.786 E(BOND)=3618.294 E(ANGL)=3194.944 | | E(DIHE)=2558.274 E(IMPR)=294.287 E(VDW )=110.094 E(ELEC)=-23854.642 | | E(HARM)=0.000 E(CDIH)=48.726 E(NCS )=0.000 E(NOE )=86.853 | | 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)=-2993.495 E(kin)=11092.417 temperature=499.705 | | Etotal =-14085.912 grad(E)=35.543 E(BOND)=3525.927 E(ANGL)=3197.510 | | E(DIHE)=2570.395 E(IMPR)=296.672 E(VDW )=189.034 E(ELEC)=-23993.419 | | E(HARM)=0.000 E(CDIH)=33.112 E(NCS )=0.000 E(NOE )=94.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.409 E(kin)=42.750 temperature=1.926 | | Etotal =55.813 grad(E)=0.137 E(BOND)=47.864 E(ANGL)=45.315 | | E(DIHE)=15.076 E(IMPR)=9.762 E(VDW )=63.060 E(ELEC)=99.780 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=15.605 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2573.488 E(kin)=11105.936 temperature=500.314 | | Etotal =-13679.423 grad(E)=35.812 E(BOND)=3567.619 E(ANGL)=3196.225 | | E(DIHE)=2633.728 E(IMPR)=295.555 E(VDW )=407.423 E(ELEC)=-23918.072 | | E(HARM)=0.000 E(CDIH)=29.108 E(NCS )=0.000 E(NOE )=108.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=712.791 E(kin)=62.070 temperature=2.796 | | Etotal =709.015 grad(E)=0.599 E(BOND)=120.587 E(ANGL)=61.188 | | E(DIHE)=91.752 E(IMPR)=13.186 E(VDW )=148.280 E(ELEC)=433.270 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=12.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2874.132 E(kin)=11157.802 temperature=502.651 | | Etotal =-14031.934 grad(E)=35.315 E(BOND)=3520.587 E(ANGL)=3244.543 | | E(DIHE)=2564.384 E(IMPR)=295.933 E(VDW )=219.082 E(ELEC)=-24037.745 | | E(HARM)=0.000 E(CDIH)=33.920 E(NCS )=0.000 E(NOE )=127.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2893.147 E(kin)=11092.448 temperature=499.707 | | Etotal =-13985.595 grad(E)=35.608 E(BOND)=3519.751 E(ANGL)=3211.905 | | E(DIHE)=2576.817 E(IMPR)=293.493 E(VDW )=246.734 E(ELEC)=-23983.255 | | E(HARM)=0.000 E(CDIH)=30.398 E(NCS )=0.000 E(NOE )=118.562 | | 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)=26.665 E(kin)=53.023 temperature=2.389 | | Etotal =57.532 grad(E)=0.247 E(BOND)=69.659 E(ANGL)=48.110 | | E(DIHE)=10.079 E(IMPR)=5.219 E(VDW )=56.358 E(ELEC)=74.275 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=12.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2582.127 E(kin)=11105.571 temperature=500.298 | | Etotal =-13687.698 grad(E)=35.807 E(BOND)=3566.326 E(ANGL)=3196.648 | | E(DIHE)=2632.190 E(IMPR)=295.499 E(VDW )=403.080 E(ELEC)=-23919.834 | | E(HARM)=0.000 E(CDIH)=29.143 E(NCS )=0.000 E(NOE )=109.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=705.015 E(kin)=61.882 temperature=2.788 | | Etotal =701.192 grad(E)=0.593 E(BOND)=119.748 E(ANGL)=60.924 | | E(DIHE)=90.988 E(IMPR)=13.039 E(VDW )=148.855 E(ELEC)=427.680 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=12.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2745.322 E(kin)=11182.980 temperature=503.785 | | Etotal =-13928.303 grad(E)=35.731 E(BOND)=3547.275 E(ANGL)=3180.959 | | E(DIHE)=2604.663 E(IMPR)=277.870 E(VDW )=97.625 E(ELEC)=-23773.984 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=121.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2837.902 E(kin)=11085.924 temperature=499.413 | | Etotal =-13923.826 grad(E)=35.671 E(BOND)=3527.063 E(ANGL)=3207.521 | | E(DIHE)=2587.181 E(IMPR)=278.679 E(VDW )=132.234 E(ELEC)=-23813.334 | | E(HARM)=0.000 E(CDIH)=29.681 E(NCS )=0.000 E(NOE )=127.149 | | 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)=59.064 E(kin)=49.245 temperature=2.218 | | Etotal =77.584 grad(E)=0.194 E(BOND)=59.334 E(ANGL)=29.487 | | E(DIHE)=9.275 E(IMPR)=8.408 E(VDW )=24.321 E(ELEC)=63.300 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=8.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2588.858 E(kin)=11105.054 temperature=500.275 | | Etotal =-13693.912 grad(E)=35.803 E(BOND)=3565.292 E(ANGL)=3196.935 | | E(DIHE)=2631.006 E(IMPR)=295.057 E(VDW )=395.952 E(ELEC)=-23917.031 | | E(HARM)=0.000 E(CDIH)=29.157 E(NCS )=0.000 E(NOE )=109.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=696.946 E(kin)=61.663 temperature=2.778 | | Etotal =693.051 grad(E)=0.586 E(BOND)=118.720 E(ANGL)=60.332 | | E(DIHE)=90.084 E(IMPR)=13.216 E(VDW )=153.199 E(ELEC)=422.484 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=12.928 | | 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 945116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2780.567 E(kin)=11151.772 temperature=502.379 | | Etotal =-13932.339 grad(E)=35.408 E(BOND)=3452.932 E(ANGL)=3181.618 | | E(DIHE)=2585.484 E(IMPR)=290.637 E(VDW )=229.521 E(ELEC)=-23805.995 | | E(HARM)=0.000 E(CDIH)=34.920 E(NCS )=0.000 E(NOE )=98.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2789.979 E(kin)=11100.730 temperature=500.080 | | Etotal =-13890.709 grad(E)=35.731 E(BOND)=3553.773 E(ANGL)=3200.373 | | E(DIHE)=2587.856 E(IMPR)=284.384 E(VDW )=114.396 E(ELEC)=-23767.378 | | E(HARM)=0.000 E(CDIH)=27.572 E(NCS )=0.000 E(NOE )=108.314 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.686 E(kin)=40.505 temperature=1.825 | | Etotal =39.273 grad(E)=0.143 E(BOND)=61.691 E(ANGL)=34.310 | | E(DIHE)=7.502 E(IMPR)=10.299 E(VDW )=43.038 E(ELEC)=56.550 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=9.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2594.015 E(kin)=11104.943 temperature=500.270 | | Etotal =-13698.958 grad(E)=35.801 E(BOND)=3564.997 E(ANGL)=3197.023 | | E(DIHE)=2629.899 E(IMPR)=294.783 E(VDW )=388.733 E(ELEC)=-23913.194 | | E(HARM)=0.000 E(CDIH)=29.116 E(NCS )=0.000 E(NOE )=109.684 | | 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 1950 steps ----------------------- | E(kin)+E(total)=688.690 E(kin)=61.215 temperature=2.758 | | Etotal =684.843 grad(E)=0.579 E(BOND)=117.617 E(ANGL)=59.809 | | E(DIHE)=89.191 E(IMPR)=13.257 E(VDW )=157.785 E(ELEC)=417.801 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=12.846 | | 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 945292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2902.037 E(kin)=11247.419 temperature=506.688 | | Etotal =-14149.456 grad(E)=35.475 E(BOND)=3454.747 E(ANGL)=3121.070 | | E(DIHE)=2589.717 E(IMPR)=295.177 E(VDW )=182.708 E(ELEC)=-23917.153 | | E(HARM)=0.000 E(CDIH)=31.483 E(NCS )=0.000 E(NOE )=92.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2781.334 E(kin)=11117.852 temperature=500.851 | | Etotal =-13899.185 grad(E)=35.767 E(BOND)=3555.206 E(ANGL)=3211.694 | | E(DIHE)=2585.913 E(IMPR)=299.898 E(VDW )=179.916 E(ELEC)=-23860.256 | | E(HARM)=0.000 E(CDIH)=27.073 E(NCS )=0.000 E(NOE )=101.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.672 E(kin)=69.155 temperature=3.115 | | Etotal =92.902 grad(E)=0.344 E(BOND)=67.991 E(ANGL)=36.170 | | E(DIHE)=7.520 E(IMPR)=8.182 E(VDW )=29.235 E(ELEC)=52.204 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=9.741 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2598.698 E(kin)=11105.266 temperature=500.284 | | Etotal =-13703.964 grad(E)=35.800 E(BOND)=3564.752 E(ANGL)=3197.390 | | E(DIHE)=2628.799 E(IMPR)=294.911 E(VDW )=383.512 E(ELEC)=-23911.870 | | E(HARM)=0.000 E(CDIH)=29.065 E(NCS )=0.000 E(NOE )=109.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=680.684 E(kin)=61.459 temperature=2.769 | | Etotal =677.110 grad(E)=0.575 E(BOND)=116.644 E(ANGL)=59.377 | | E(DIHE)=88.344 E(IMPR)=13.178 E(VDW )=159.242 E(ELEC)=412.710 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=12.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7447 SELRPN: 0 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.00169 -0.02936 0.00392 ang. mom. [amu A/ps] : 359529.12756-219979.72730 177887.22761 kin. ener. [Kcal/mol] : 0.39172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 20971 exclusions, 7575 interactions(1-4) and 13396 GB exclusions NBONDS: found 945552 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)=-1123.555 E(kin)=11170.464 temperature=503.221 | | Etotal =-12294.019 grad(E)=34.913 E(BOND)=3380.459 E(ANGL)=3206.245 | | E(DIHE)=4316.195 E(IMPR)=413.248 E(VDW )=182.708 E(ELEC)=-23917.153 | | E(HARM)=0.000 E(CDIH)=31.483 E(NCS )=0.000 E(NOE )=92.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1207.139 E(kin)=11124.766 temperature=501.163 | | Etotal =-12331.905 grad(E)=35.530 E(BOND)=3511.388 E(ANGL)=3230.156 | | E(DIHE)=4109.996 E(IMPR)=366.885 E(VDW )=224.579 E(ELEC)=-23926.259 | | E(HARM)=0.000 E(CDIH)=21.519 E(NCS )=0.000 E(NOE )=129.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1120.316 E(kin)=11110.181 temperature=500.506 | | Etotal =-12230.497 grad(E)=35.790 E(BOND)=3591.413 E(ANGL)=3272.649 | | E(DIHE)=4173.202 E(IMPR)=372.576 E(VDW )=221.108 E(ELEC)=-23989.915 | | E(HARM)=0.000 E(CDIH)=29.491 E(NCS )=0.000 E(NOE )=98.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.509 E(kin)=78.115 temperature=3.519 | | Etotal =97.834 grad(E)=0.368 E(BOND)=56.347 E(ANGL)=55.137 | | E(DIHE)=56.687 E(IMPR)=12.390 E(VDW )=18.244 E(ELEC)=44.446 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=16.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1228.982 E(kin)=11113.195 temperature=500.641 | | Etotal =-12342.177 grad(E)=35.832 E(BOND)=3562.927 E(ANGL)=3269.741 | | E(DIHE)=4108.117 E(IMPR)=350.700 E(VDW )=169.940 E(ELEC)=-23954.125 | | E(HARM)=0.000 E(CDIH)=31.504 E(NCS )=0.000 E(NOE )=119.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1235.965 E(kin)=11103.709 temperature=500.214 | | Etotal =-12339.674 grad(E)=35.680 E(BOND)=3574.494 E(ANGL)=3279.453 | | E(DIHE)=4095.015 E(IMPR)=357.643 E(VDW )=237.730 E(ELEC)=-24027.792 | | E(HARM)=0.000 E(CDIH)=27.716 E(NCS )=0.000 E(NOE )=116.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.928 E(kin)=56.712 temperature=2.555 | | Etotal =56.464 grad(E)=0.215 E(BOND)=46.262 E(ANGL)=43.541 | | E(DIHE)=11.249 E(IMPR)=5.373 E(VDW )=31.784 E(ELEC)=54.053 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=6.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1178.141 E(kin)=11106.945 temperature=500.360 | | Etotal =-12285.085 grad(E)=35.735 E(BOND)=3582.954 E(ANGL)=3276.051 | | E(DIHE)=4134.109 E(IMPR)=365.110 E(VDW )=229.419 E(ELEC)=-24008.854 | | E(HARM)=0.000 E(CDIH)=28.603 E(NCS )=0.000 E(NOE )=107.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=71.907 E(kin)=68.334 temperature=3.078 | | Etotal =96.746 grad(E)=0.306 E(BOND)=52.241 E(ANGL)=49.795 | | E(DIHE)=56.553 E(IMPR)=12.122 E(VDW )=27.214 E(ELEC)=52.983 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=15.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 944661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1334.473 E(kin)=11047.082 temperature=497.663 | | Etotal =-12381.555 grad(E)=35.860 E(BOND)=3630.154 E(ANGL)=3270.857 | | E(DIHE)=4112.412 E(IMPR)=342.713 E(VDW )=138.527 E(ELEC)=-24021.722 | | E(HARM)=0.000 E(CDIH)=27.471 E(NCS )=0.000 E(NOE )=118.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1244.009 E(kin)=11110.571 temperature=500.523 | | Etotal =-12354.580 grad(E)=35.663 E(BOND)=3572.862 E(ANGL)=3288.590 | | E(DIHE)=4111.125 E(IMPR)=339.136 E(VDW )=176.200 E(ELEC)=-24001.027 | | E(HARM)=0.000 E(CDIH)=30.201 E(NCS )=0.000 E(NOE )=128.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.424 E(kin)=47.566 temperature=2.143 | | Etotal =62.714 grad(E)=0.133 E(BOND)=48.172 E(ANGL)=35.924 | | E(DIHE)=16.337 E(IMPR)=6.030 E(VDW )=45.056 E(ELEC)=47.765 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=6.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1200.097 E(kin)=11108.153 temperature=500.414 | | Etotal =-12308.250 grad(E)=35.711 E(BOND)=3579.590 E(ANGL)=3280.231 | | E(DIHE)=4126.447 E(IMPR)=356.452 E(VDW )=211.679 E(ELEC)=-24006.245 | | E(HARM)=0.000 E(CDIH)=29.136 E(NCS )=0.000 E(NOE )=114.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=69.495 E(kin)=62.210 temperature=2.803 | | Etotal =92.866 grad(E)=0.264 E(BOND)=51.143 E(ANGL)=46.023 | | E(DIHE)=48.359 E(IMPR)=16.125 E(VDW )=42.424 E(ELEC)=51.435 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=16.323 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 944882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1349.006 E(kin)=11091.079 temperature=499.645 | | Etotal =-12440.085 grad(E)=35.527 E(BOND)=3546.492 E(ANGL)=3269.443 | | E(DIHE)=4088.125 E(IMPR)=344.340 E(VDW )=244.519 E(ELEC)=-24049.490 | | E(HARM)=0.000 E(CDIH)=32.568 E(NCS )=0.000 E(NOE )=83.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1311.055 E(kin)=11100.550 temperature=500.072 | | Etotal =-12411.605 grad(E)=35.652 E(BOND)=3581.786 E(ANGL)=3275.295 | | E(DIHE)=4094.888 E(IMPR)=353.823 E(VDW )=234.545 E(ELEC)=-24093.236 | | E(HARM)=0.000 E(CDIH)=31.039 E(NCS )=0.000 E(NOE )=110.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.114 E(kin)=49.718 temperature=2.240 | | Etotal =51.736 grad(E)=0.115 E(BOND)=47.671 E(ANGL)=43.066 | | E(DIHE)=9.517 E(IMPR)=7.941 E(VDW )=47.759 E(ELEC)=48.899 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=13.275 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1227.836 E(kin)=11106.253 temperature=500.329 | | Etotal =-12334.089 grad(E)=35.696 E(BOND)=3580.139 E(ANGL)=3278.997 | | E(DIHE)=4118.558 E(IMPR)=355.795 E(VDW )=217.396 E(ELEC)=-24027.993 | | E(HARM)=0.000 E(CDIH)=29.612 E(NCS )=0.000 E(NOE )=113.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=78.027 E(kin)=59.426 temperature=2.677 | | Etotal =95.604 grad(E)=0.237 E(BOND)=50.306 E(ANGL)=45.353 | | E(DIHE)=44.309 E(IMPR)=14.562 E(VDW )=44.924 E(ELEC)=63.252 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=15.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.01174 0.04525 0.02487 ang. mom. [amu A/ps] : 359982.02864 124430.37950 231948.03161 kin. ener. [Kcal/mol] : 1.24781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-1705.529 E(kin)=10581.459 temperature=476.687 | | Etotal =-12286.988 grad(E)=34.983 E(BOND)=3473.088 E(ANGL)=3358.209 | | E(DIHE)=4088.125 E(IMPR)=482.076 E(VDW )=244.519 E(ELEC)=-24049.490 | | E(HARM)=0.000 E(CDIH)=32.568 E(NCS )=0.000 E(NOE )=83.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2412.474 E(kin)=10533.063 temperature=474.507 | | Etotal =-12945.536 grad(E)=34.559 E(BOND)=3344.461 E(ANGL)=3142.499 | | E(DIHE)=4067.667 E(IMPR)=394.145 E(VDW )=167.699 E(ELEC)=-24195.510 | | E(HARM)=0.000 E(CDIH)=26.563 E(NCS )=0.000 E(NOE )=106.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.948 E(kin)=10630.109 temperature=478.879 | | Etotal =-12744.058 grad(E)=34.991 E(BOND)=3421.389 E(ANGL)=3164.113 | | E(DIHE)=4074.975 E(IMPR)=424.605 E(VDW )=191.879 E(ELEC)=-24148.618 | | E(HARM)=0.000 E(CDIH)=28.406 E(NCS )=0.000 E(NOE )=99.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.981 E(kin)=78.118 temperature=3.519 | | Etotal =200.620 grad(E)=0.401 E(BOND)=61.736 E(ANGL)=75.116 | | E(DIHE)=12.316 E(IMPR)=21.757 E(VDW )=30.995 E(ELEC)=82.982 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=10.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2399.320 E(kin)=10425.637 temperature=469.667 | | Etotal =-12824.957 grad(E)=35.003 E(BOND)=3397.140 E(ANGL)=3234.299 | | E(DIHE)=4090.080 E(IMPR)=403.429 E(VDW )=240.794 E(ELEC)=-24301.670 | | E(HARM)=0.000 E(CDIH)=11.452 E(NCS )=0.000 E(NOE )=99.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2436.976 E(kin)=10541.479 temperature=474.886 | | Etotal =-12978.455 grad(E)=34.702 E(BOND)=3373.731 E(ANGL)=3113.385 | | E(DIHE)=4087.606 E(IMPR)=400.909 E(VDW )=196.422 E(ELEC)=-24288.257 | | E(HARM)=0.000 E(CDIH)=25.595 E(NCS )=0.000 E(NOE )=112.154 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.403 E(kin)=49.723 temperature=2.240 | | Etotal =53.457 grad(E)=0.131 E(BOND)=44.010 E(ANGL)=51.997 | | E(DIHE)=14.490 E(IMPR)=7.902 E(VDW )=22.840 E(ELEC)=47.626 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=10.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2275.462 E(kin)=10585.794 temperature=476.882 | | Etotal =-12861.256 grad(E)=34.846 E(BOND)=3397.560 E(ANGL)=3138.749 | | E(DIHE)=4081.291 E(IMPR)=412.757 E(VDW )=194.151 E(ELEC)=-24218.437 | | E(HARM)=0.000 E(CDIH)=27.000 E(NCS )=0.000 E(NOE )=105.674 | | 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 100 steps ----------------------- | E(kin)+E(total)=224.468 E(kin)=79.065 temperature=3.562 | | Etotal =187.852 grad(E)=0.331 E(BOND)=58.668 E(ANGL)=69.400 | | E(DIHE)=14.856 E(IMPR)=20.206 E(VDW )=27.319 E(ELEC)=97.221 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=12.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2601.468 E(kin)=10648.901 temperature=479.725 | | Etotal =-13250.369 grad(E)=34.682 E(BOND)=3220.894 E(ANGL)=3021.001 | | E(DIHE)=4061.202 E(IMPR)=387.759 E(VDW )=234.278 E(ELEC)=-24304.601 | | E(HARM)=0.000 E(CDIH)=22.692 E(NCS )=0.000 E(NOE )=106.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.875 E(kin)=10575.210 temperature=476.405 | | Etotal =-13042.084 grad(E)=34.704 E(BOND)=3383.422 E(ANGL)=3090.885 | | E(DIHE)=4070.463 E(IMPR)=396.656 E(VDW )=237.088 E(ELEC)=-24354.435 | | E(HARM)=0.000 E(CDIH)=21.208 E(NCS )=0.000 E(NOE )=112.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.202 E(kin)=58.666 temperature=2.643 | | Etotal =97.582 grad(E)=0.236 E(BOND)=54.529 E(ANGL)=70.089 | | E(DIHE)=10.697 E(IMPR)=12.377 E(VDW )=12.780 E(ELEC)=44.215 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=10.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2339.266 E(kin)=10582.266 temperature=476.723 | | Etotal =-12921.532 grad(E)=34.799 E(BOND)=3392.847 E(ANGL)=3122.794 | | E(DIHE)=4077.682 E(IMPR)=407.390 E(VDW )=208.463 E(ELEC)=-24263.770 | | E(HARM)=0.000 E(CDIH)=25.070 E(NCS )=0.000 E(NOE )=107.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.725 E(kin)=73.073 temperature=3.292 | | Etotal =184.299 grad(E)=0.310 E(BOND)=57.708 E(ANGL)=73.195 | | E(DIHE)=14.537 E(IMPR)=19.516 E(VDW )=31.011 E(ELEC)=105.181 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=12.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2428.571 E(kin)=10531.273 temperature=474.426 | | Etotal =-12959.844 grad(E)=35.004 E(BOND)=3371.926 E(ANGL)=3058.166 | | E(DIHE)=4102.081 E(IMPR)=408.400 E(VDW )=367.291 E(ELEC)=-24397.202 | | E(HARM)=0.000 E(CDIH)=30.036 E(NCS )=0.000 E(NOE )=99.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2491.267 E(kin)=10520.353 temperature=473.934 | | Etotal =-13011.620 grad(E)=34.705 E(BOND)=3389.509 E(ANGL)=3073.144 | | E(DIHE)=4075.200 E(IMPR)=383.449 E(VDW )=288.817 E(ELEC)=-24355.319 | | E(HARM)=0.000 E(CDIH)=23.973 E(NCS )=0.000 E(NOE )=109.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.262 E(kin)=57.157 temperature=2.575 | | Etotal =75.643 grad(E)=0.265 E(BOND)=47.941 E(ANGL)=46.991 | | E(DIHE)=13.371 E(IMPR)=10.506 E(VDW )=41.324 E(ELEC)=43.417 | | E(HARM)=0.000 E(CDIH)=3.458 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 200 steps ----------------------------- | E(kin)+E(total)=-2377.266 E(kin)=10566.788 temperature=476.026 | | Etotal =-12944.054 grad(E)=34.775 E(BOND)=3392.013 E(ANGL)=3110.382 | | E(DIHE)=4077.061 E(IMPR)=401.405 E(VDW )=228.552 E(ELEC)=-24286.657 | | E(HARM)=0.000 E(CDIH)=24.795 E(NCS )=0.000 E(NOE )=108.396 | | 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)=194.843 E(kin)=74.432 temperature=3.353 | | Etotal =168.602 grad(E)=0.302 E(BOND)=55.446 E(ANGL)=70.939 | | E(DIHE)=14.295 E(IMPR)=20.511 E(VDW )=48.568 E(ELEC)=101.686 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=11.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.03883 -0.02094 -0.02898 ang. mom. [amu A/ps] :-247188.56730 -58505.81889 269563.30927 kin. ener. [Kcal/mol] : 1.23990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-2732.704 E(kin)=10055.264 temperature=452.982 | | Etotal =-12787.968 grad(E)=34.561 E(BOND)=3301.494 E(ANGL)=3137.114 | | E(DIHE)=4102.081 E(IMPR)=571.760 E(VDW )=367.291 E(ELEC)=-24397.202 | | E(HARM)=0.000 E(CDIH)=30.036 E(NCS )=0.000 E(NOE )=99.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3571.482 E(kin)=9996.412 temperature=450.331 | | Etotal =-13567.894 grad(E)=33.954 E(BOND)=3259.174 E(ANGL)=2918.457 | | E(DIHE)=4058.355 E(IMPR)=438.769 E(VDW )=269.676 E(ELEC)=-24646.689 | | E(HARM)=0.000 E(CDIH)=26.000 E(NCS )=0.000 E(NOE )=108.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3254.297 E(kin)=10090.794 temperature=454.583 | | Etotal =-13345.091 grad(E)=34.316 E(BOND)=3309.003 E(ANGL)=2975.792 | | E(DIHE)=4067.408 E(IMPR)=463.600 E(VDW )=233.009 E(ELEC)=-24519.763 | | E(HARM)=0.000 E(CDIH)=24.098 E(NCS )=0.000 E(NOE )=101.761 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=271.596 E(kin)=68.470 temperature=3.085 | | Etotal =230.957 grad(E)=0.276 E(BOND)=68.830 E(ANGL)=47.964 | | E(DIHE)=14.799 E(IMPR)=28.141 E(VDW )=73.066 E(ELEC)=72.204 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=5.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3639.900 E(kin)=10045.777 temperature=452.555 | | Etotal =-13685.676 grad(E)=33.981 E(BOND)=3192.884 E(ANGL)=2975.120 | | E(DIHE)=4057.998 E(IMPR)=433.691 E(VDW )=271.827 E(ELEC)=-24743.878 | | E(HARM)=0.000 E(CDIH)=31.701 E(NCS )=0.000 E(NOE )=94.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3567.313 E(kin)=10000.166 temperature=450.500 | | Etotal =-13567.479 grad(E)=34.022 E(BOND)=3267.610 E(ANGL)=2949.750 | | E(DIHE)=4060.142 E(IMPR)=429.545 E(VDW )=331.815 E(ELEC)=-24738.355 | | E(HARM)=0.000 E(CDIH)=24.399 E(NCS )=0.000 E(NOE )=107.615 | | 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)=31.372 E(kin)=68.992 temperature=3.108 | | Etotal =77.111 grad(E)=0.250 E(BOND)=43.359 E(ANGL)=34.691 | | E(DIHE)=7.219 E(IMPR)=10.684 E(VDW )=35.208 E(ELEC)=27.480 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=10.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3410.805 E(kin)=10045.480 temperature=452.542 | | Etotal =-13456.285 grad(E)=34.169 E(BOND)=3288.307 E(ANGL)=2962.771 | | E(DIHE)=4063.775 E(IMPR)=446.573 E(VDW )=282.412 E(ELEC)=-24629.059 | | E(HARM)=0.000 E(CDIH)=24.248 E(NCS )=0.000 E(NOE )=104.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=248.735 E(kin)=82.325 temperature=3.709 | | Etotal =204.958 grad(E)=0.302 E(BOND)=61.132 E(ANGL)=43.835 | | E(DIHE)=12.197 E(IMPR)=27.258 E(VDW )=75.695 E(ELEC)=122.188 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=8.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3575.710 E(kin)=9973.565 temperature=449.302 | | Etotal =-13549.275 grad(E)=34.072 E(BOND)=3246.870 E(ANGL)=2925.375 | | E(DIHE)=4056.082 E(IMPR)=420.558 E(VDW )=325.777 E(ELEC)=-24634.545 | | E(HARM)=0.000 E(CDIH)=28.906 E(NCS )=0.000 E(NOE )=81.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3635.436 E(kin)=9979.039 temperature=449.548 | | Etotal =-13614.475 grad(E)=33.951 E(BOND)=3247.174 E(ANGL)=2942.791 | | E(DIHE)=4063.383 E(IMPR)=428.989 E(VDW )=279.421 E(ELEC)=-24703.115 | | E(HARM)=0.000 E(CDIH)=27.127 E(NCS )=0.000 E(NOE )=99.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.861 E(kin)=44.993 temperature=2.027 | | Etotal =61.352 grad(E)=0.162 E(BOND)=38.732 E(ANGL)=33.909 | | E(DIHE)=11.467 E(IMPR)=8.827 E(VDW )=33.259 E(ELEC)=44.318 | | E(HARM)=0.000 E(CDIH)=5.208 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 150 steps ----------------------------- | E(kin)+E(total)=-3485.682 E(kin)=10023.333 temperature=451.544 | | Etotal =-13509.015 grad(E)=34.096 E(BOND)=3274.596 E(ANGL)=2956.111 | | E(DIHE)=4063.644 E(IMPR)=440.711 E(VDW )=281.415 E(ELEC)=-24653.744 | | E(HARM)=0.000 E(CDIH)=25.208 E(NCS )=0.000 E(NOE )=103.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=230.251 E(kin)=78.575 temperature=3.540 | | Etotal =186.604 grad(E)=0.283 E(BOND)=58.030 E(ANGL)=41.869 | | E(DIHE)=11.960 E(IMPR)=24.290 E(VDW )=64.735 E(ELEC)=108.751 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=8.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3684.344 E(kin)=9968.852 temperature=449.090 | | Etotal =-13653.196 grad(E)=33.818 E(BOND)=3251.438 E(ANGL)=3018.775 | | E(DIHE)=4036.981 E(IMPR)=461.521 E(VDW )=320.973 E(ELEC)=-24857.298 | | E(HARM)=0.000 E(CDIH)=26.232 E(NCS )=0.000 E(NOE )=88.182 | | 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)=-3574.180 E(kin)=10001.898 temperature=450.578 | | Etotal =-13576.079 grad(E)=34.001 E(BOND)=3262.569 E(ANGL)=2964.690 | | E(DIHE)=4056.992 E(IMPR)=436.102 E(VDW )=314.732 E(ELEC)=-24739.072 | | E(HARM)=0.000 E(CDIH)=26.044 E(NCS )=0.000 E(NOE )=101.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.130 E(kin)=47.158 temperature=2.124 | | Etotal =75.949 grad(E)=0.158 E(BOND)=35.885 E(ANGL)=34.060 | | E(DIHE)=15.701 E(IMPR)=15.762 E(VDW )=37.462 E(ELEC)=52.035 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=9.580 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3507.807 E(kin)=10017.974 temperature=451.302 | | Etotal =-13525.781 grad(E)=34.072 E(BOND)=3271.589 E(ANGL)=2958.256 | | E(DIHE)=4061.981 E(IMPR)=439.559 E(VDW )=289.744 E(ELEC)=-24675.076 | | E(HARM)=0.000 E(CDIH)=25.417 E(NCS )=0.000 E(NOE )=102.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.718 E(kin)=72.613 temperature=3.271 | | Etotal =168.526 grad(E)=0.261 E(BOND)=53.616 E(ANGL)=40.231 | | E(DIHE)=13.312 E(IMPR)=22.552 E(VDW )=60.843 E(ELEC)=104.461 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=9.088 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.02149 -0.01873 0.03624 ang. mom. [amu A/ps] :-325386.99739 262561.26991 237294.47390 kin. ener. [Kcal/mol] : 0.94581 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-4086.825 E(kin)=9363.194 temperature=421.805 | | Etotal =-13450.019 grad(E)=33.460 E(BOND)=3185.477 E(ANGL)=3103.304 | | E(DIHE)=4036.981 E(IMPR)=646.129 E(VDW )=320.973 E(ELEC)=-24857.298 | | E(HARM)=0.000 E(CDIH)=26.232 E(NCS )=0.000 E(NOE )=88.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 950074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4625.837 E(kin)=9461.727 temperature=426.244 | | Etotal =-14087.564 grad(E)=32.714 E(BOND)=3127.697 E(ANGL)=2727.005 | | E(DIHE)=4072.512 E(IMPR)=444.965 E(VDW )=285.471 E(ELEC)=-24910.789 | | E(HARM)=0.000 E(CDIH)=26.783 E(NCS )=0.000 E(NOE )=138.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4431.268 E(kin)=9501.701 temperature=428.045 | | Etotal =-13932.969 grad(E)=32.838 E(BOND)=3122.526 E(ANGL)=2854.851 | | E(DIHE)=4056.029 E(IMPR)=512.996 E(VDW )=306.459 E(ELEC)=-24927.894 | | E(HARM)=0.000 E(CDIH)=22.368 E(NCS )=0.000 E(NOE )=119.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.637 E(kin)=61.019 temperature=2.749 | | Etotal =133.148 grad(E)=0.195 E(BOND)=44.577 E(ANGL)=68.694 | | E(DIHE)=12.414 E(IMPR)=43.501 E(VDW )=24.236 E(ELEC)=29.696 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=11.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4843.035 E(kin)=9338.283 temperature=420.683 | | Etotal =-14181.318 grad(E)=32.581 E(BOND)=3125.767 E(ANGL)=2793.612 | | E(DIHE)=4070.126 E(IMPR)=455.810 E(VDW )=315.422 E(ELEC)=-25061.662 | | E(HARM)=0.000 E(CDIH)=18.965 E(NCS )=0.000 E(NOE )=100.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4765.416 E(kin)=9457.636 temperature=426.060 | | Etotal =-14223.052 grad(E)=32.562 E(BOND)=3069.572 E(ANGL)=2767.339 | | E(DIHE)=4061.442 E(IMPR)=461.333 E(VDW )=271.793 E(ELEC)=-24995.711 | | E(HARM)=0.000 E(CDIH)=24.338 E(NCS )=0.000 E(NOE )=116.842 | | 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)=80.806 E(kin)=45.847 temperature=2.065 | | Etotal =80.897 grad(E)=0.199 E(BOND)=36.997 E(ANGL)=45.328 | | E(DIHE)=15.323 E(IMPR)=13.188 E(VDW )=32.683 E(ELEC)=75.610 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=14.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4598.342 E(kin)=9479.669 temperature=427.052 | | Etotal =-14078.011 grad(E)=32.700 E(BOND)=3096.049 E(ANGL)=2811.095 | | E(DIHE)=4058.735 E(IMPR)=487.164 E(VDW )=289.126 E(ELEC)=-24961.803 | | E(HARM)=0.000 E(CDIH)=23.353 E(NCS )=0.000 E(NOE )=118.269 | | 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 100 steps ----------------------- | E(kin)+E(total)=210.337 E(kin)=58.293 temperature=2.626 | | Etotal =182.136 grad(E)=0.241 E(BOND)=48.774 E(ANGL)=72.811 | | E(DIHE)=14.205 E(IMPR)=41.236 E(VDW )=33.589 E(ELEC)=66.702 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=12.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 952821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4866.802 E(kin)=9461.065 temperature=426.214 | | Etotal =-14327.867 grad(E)=32.598 E(BOND)=3059.641 E(ANGL)=2750.215 | | E(DIHE)=4052.182 E(IMPR)=479.905 E(VDW )=375.399 E(ELEC)=-25173.524 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=107.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4798.337 E(kin)=9440.708 temperature=425.297 | | Etotal =-14239.045 grad(E)=32.549 E(BOND)=3065.942 E(ANGL)=2783.323 | | E(DIHE)=4051.553 E(IMPR)=464.455 E(VDW )=344.084 E(ELEC)=-25074.836 | | E(HARM)=0.000 E(CDIH)=21.169 E(NCS )=0.000 E(NOE )=105.266 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.212 E(kin)=40.666 temperature=1.832 | | Etotal =58.145 grad(E)=0.168 E(BOND)=36.096 E(ANGL)=36.685 | | E(DIHE)=10.804 E(IMPR)=10.748 E(VDW )=30.148 E(ELEC)=58.883 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=7.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4665.007 E(kin)=9466.682 temperature=426.467 | | Etotal =-14131.689 grad(E)=32.650 E(BOND)=3086.013 E(ANGL)=2801.838 | | E(DIHE)=4056.341 E(IMPR)=479.594 E(VDW )=307.445 E(ELEC)=-24999.480 | | E(HARM)=0.000 E(CDIH)=22.625 E(NCS )=0.000 E(NOE )=113.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.028 E(kin)=56.160 temperature=2.530 | | Etotal =170.309 grad(E)=0.231 E(BOND)=47.135 E(ANGL)=64.453 | | E(DIHE)=13.598 E(IMPR)=35.871 E(VDW )=41.549 E(ELEC)=83.433 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=13.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4898.330 E(kin)=9504.570 temperature=428.174 | | Etotal =-14402.900 grad(E)=32.050 E(BOND)=3073.185 E(ANGL)=2723.829 | | E(DIHE)=4033.218 E(IMPR)=473.406 E(VDW )=391.643 E(ELEC)=-25227.451 | | E(HARM)=0.000 E(CDIH)=19.803 E(NCS )=0.000 E(NOE )=109.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4867.425 E(kin)=9438.470 temperature=425.196 | | Etotal =-14305.895 grad(E)=32.449 E(BOND)=3057.942 E(ANGL)=2780.331 | | E(DIHE)=4053.137 E(IMPR)=488.839 E(VDW )=371.422 E(ELEC)=-25184.111 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=105.143 | | 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)=34.919 E(kin)=59.052 temperature=2.660 | | Etotal =70.039 grad(E)=0.343 E(BOND)=40.385 E(ANGL)=39.768 | | E(DIHE)=17.320 E(IMPR)=10.578 E(VDW )=67.095 E(ELEC)=49.475 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=7.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4715.612 E(kin)=9459.629 temperature=426.149 | | Etotal =-14175.240 grad(E)=32.599 E(BOND)=3078.995 E(ANGL)=2796.461 | | E(DIHE)=4055.540 E(IMPR)=481.906 E(VDW )=323.440 E(ELEC)=-25045.638 | | E(HARM)=0.000 E(CDIH)=22.319 E(NCS )=0.000 E(NOE )=111.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.619 E(kin)=58.193 temperature=2.622 | | Etotal =169.324 grad(E)=0.277 E(BOND)=47.136 E(ANGL)=59.981 | | E(DIHE)=14.683 E(IMPR)=31.765 E(VDW )=56.459 E(ELEC)=110.563 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=12.514 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.04426 -0.02057 0.01681 ang. mom. [amu A/ps] : 201117.34709-396276.09266-318045.60116 kin. ener. [Kcal/mol] : 1.18582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-5343.648 E(kin)=8853.039 temperature=398.823 | | Etotal =-14196.687 grad(E)=31.790 E(BOND)=3010.517 E(ANGL)=2803.348 | | E(DIHE)=4033.218 E(IMPR)=662.768 E(VDW )=391.643 E(ELEC)=-25227.451 | | E(HARM)=0.000 E(CDIH)=19.803 E(NCS )=0.000 E(NOE )=109.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5839.726 E(kin)=8904.425 temperature=401.138 | | Etotal =-14744.150 grad(E)=31.799 E(BOND)=3037.119 E(ANGL)=2571.049 | | E(DIHE)=4050.674 E(IMPR)=479.959 E(VDW )=315.154 E(ELEC)=-25302.891 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=96.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5628.895 E(kin)=8942.148 temperature=402.837 | | Etotal =-14571.043 grad(E)=31.869 E(BOND)=2997.284 E(ANGL)=2670.239 | | E(DIHE)=4038.477 E(IMPR)=534.935 E(VDW )=372.993 E(ELEC)=-25305.328 | | E(HARM)=0.000 E(CDIH)=20.347 E(NCS )=0.000 E(NOE )=100.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.049 E(kin)=54.463 temperature=2.454 | | Etotal =153.039 grad(E)=0.201 E(BOND)=44.004 E(ANGL)=67.344 | | E(DIHE)=14.251 E(IMPR)=44.230 E(VDW )=27.573 E(ELEC)=39.338 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=8.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 960864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6057.088 E(kin)=8943.359 temperature=402.892 | | Etotal =-15000.446 grad(E)=31.082 E(BOND)=2910.705 E(ANGL)=2582.322 | | E(DIHE)=4049.559 E(IMPR)=459.763 E(VDW )=292.040 E(ELEC)=-25430.432 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=117.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5928.946 E(kin)=8905.661 temperature=401.194 | | Etotal =-14834.606 grad(E)=31.571 E(BOND)=2952.198 E(ANGL)=2631.516 | | E(DIHE)=4054.662 E(IMPR)=485.630 E(VDW )=277.737 E(ELEC)=-25353.432 | | E(HARM)=0.000 E(CDIH)=18.020 E(NCS )=0.000 E(NOE )=99.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.284 E(kin)=58.910 temperature=2.654 | | Etotal =97.499 grad(E)=0.311 E(BOND)=58.718 E(ANGL)=37.189 | | E(DIHE)=14.741 E(IMPR)=11.258 E(VDW )=24.915 E(ELEC)=51.371 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=11.536 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5778.920 E(kin)=8923.905 temperature=402.015 | | Etotal =-14702.825 grad(E)=31.720 E(BOND)=2974.741 E(ANGL)=2650.877 | | E(DIHE)=4046.569 E(IMPR)=510.283 E(VDW )=325.365 E(ELEC)=-25329.380 | | E(HARM)=0.000 E(CDIH)=19.184 E(NCS )=0.000 E(NOE )=99.536 | | E(COUP)=0.000 E(CARB)=0.000 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)=196.644 E(kin)=59.591 temperature=2.685 | | Etotal =183.929 grad(E)=0.302 E(BOND)=56.571 E(ANGL)=57.741 | | E(DIHE)=16.604 E(IMPR)=40.611 E(VDW )=54.396 E(ELEC)=51.689 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=10.088 | | 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 961557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6065.402 E(kin)=8925.430 temperature=402.084 | | Etotal =-14990.832 grad(E)=31.411 E(BOND)=2962.608 E(ANGL)=2577.362 | | E(DIHE)=4062.346 E(IMPR)=503.877 E(VDW )=425.114 E(ELEC)=-25648.225 | | E(HARM)=0.000 E(CDIH)=21.876 E(NCS )=0.000 E(NOE )=104.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6038.808 E(kin)=8880.941 temperature=400.080 | | Etotal =-14919.748 grad(E)=31.464 E(BOND)=2944.976 E(ANGL)=2594.997 | | E(DIHE)=4065.976 E(IMPR)=485.908 E(VDW )=329.980 E(ELEC)=-25475.796 | | E(HARM)=0.000 E(CDIH)=22.901 E(NCS )=0.000 E(NOE )=111.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.720 E(kin)=51.563 temperature=2.323 | | Etotal =56.759 grad(E)=0.183 E(BOND)=45.426 E(ANGL)=48.828 | | E(DIHE)=12.351 E(IMPR)=10.370 E(VDW )=43.991 E(ELEC)=57.657 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=9.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5865.549 E(kin)=8909.583 temperature=401.370 | | Etotal =-14775.133 grad(E)=31.635 E(BOND)=2964.819 E(ANGL)=2632.251 | | E(DIHE)=4053.038 E(IMPR)=502.158 E(VDW )=326.903 E(ELEC)=-25378.185 | | E(HARM)=0.000 E(CDIH)=20.423 E(NCS )=0.000 E(NOE )=103.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.739 E(kin)=60.530 temperature=2.727 | | Etotal =184.618 grad(E)=0.294 E(BOND)=54.938 E(ANGL)=60.920 | | E(DIHE)=17.842 E(IMPR)=35.600 E(VDW )=51.210 E(ELEC)=87.482 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=11.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6288.052 E(kin)=8919.614 temperature=401.822 | | Etotal =-15207.666 grad(E)=31.137 E(BOND)=2950.281 E(ANGL)=2635.853 | | E(DIHE)=4044.433 E(IMPR)=499.110 E(VDW )=467.941 E(ELEC)=-25929.330 | | E(HARM)=0.000 E(CDIH)=22.860 E(NCS )=0.000 E(NOE )=101.185 | | 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)=-6177.152 E(kin)=8906.335 temperature=401.224 | | Etotal =-15083.487 grad(E)=31.341 E(BOND)=2933.393 E(ANGL)=2617.138 | | E(DIHE)=4059.164 E(IMPR)=504.044 E(VDW )=445.227 E(ELEC)=-25752.977 | | E(HARM)=0.000 E(CDIH)=17.697 E(NCS )=0.000 E(NOE )=92.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.853 E(kin)=41.266 temperature=1.859 | | Etotal =65.428 grad(E)=0.171 E(BOND)=47.124 E(ANGL)=29.499 | | E(DIHE)=6.352 E(IMPR)=11.954 E(VDW )=27.570 E(ELEC)=78.747 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=6.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5943.450 E(kin)=8908.771 temperature=401.334 | | Etotal =-14852.221 grad(E)=31.561 E(BOND)=2956.963 E(ANGL)=2628.473 | | E(DIHE)=4054.570 E(IMPR)=502.629 E(VDW )=356.484 E(ELEC)=-25471.883 | | E(HARM)=0.000 E(CDIH)=19.741 E(NCS )=0.000 E(NOE )=100.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=222.946 E(kin)=56.352 temperature=2.539 | | Etotal =210.858 grad(E)=0.297 E(BOND)=54.809 E(ANGL)=55.171 | | E(DIHE)=15.996 E(IMPR)=31.415 E(VDW )=69.152 E(ELEC)=183.379 | | E(HARM)=0.000 E(CDIH)=4.554 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.00303 -0.03229 0.02728 ang. mom. [amu A/ps] : 184552.09562 47230.25970 -79575.73086 kin. ener. [Kcal/mol] : 0.79928 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-6606.676 E(kin)=8384.496 temperature=377.715 | | Etotal =-14991.172 grad(E)=30.941 E(BOND)=2888.958 E(ANGL)=2714.026 | | E(DIHE)=4044.433 E(IMPR)=698.755 E(VDW )=467.941 E(ELEC)=-25929.330 | | E(HARM)=0.000 E(CDIH)=22.860 E(NCS )=0.000 E(NOE )=101.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7163.312 E(kin)=8348.998 temperature=376.116 | | Etotal =-15512.310 grad(E)=30.491 E(BOND)=2815.703 E(ANGL)=2505.906 | | E(DIHE)=4060.970 E(IMPR)=520.613 E(VDW )=460.357 E(ELEC)=-26003.450 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=111.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6932.620 E(kin)=8392.145 temperature=378.060 | | Etotal =-15324.766 grad(E)=30.711 E(BOND)=2863.556 E(ANGL)=2560.028 | | E(DIHE)=4054.349 E(IMPR)=539.982 E(VDW )=456.803 E(ELEC)=-25921.452 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=103.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.589 E(kin)=49.197 temperature=2.216 | | Etotal =170.511 grad(E)=0.223 E(BOND)=60.733 E(ANGL)=53.474 | | E(DIHE)=7.882 E(IMPR)=42.769 E(VDW )=30.575 E(ELEC)=60.878 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=10.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7360.470 E(kin)=8257.425 temperature=371.991 | | Etotal =-15617.895 grad(E)=30.601 E(BOND)=2865.529 E(ANGL)=2513.237 | | E(DIHE)=4035.358 E(IMPR)=477.877 E(VDW )=489.131 E(ELEC)=-26119.165 | | E(HARM)=0.000 E(CDIH)=19.586 E(NCS )=0.000 E(NOE )=100.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7276.028 E(kin)=8347.176 temperature=376.034 | | Etotal =-15623.204 grad(E)=30.369 E(BOND)=2821.866 E(ANGL)=2476.419 | | E(DIHE)=4057.733 E(IMPR)=497.693 E(VDW )=471.352 E(ELEC)=-26077.837 | | E(HARM)=0.000 E(CDIH)=19.249 E(NCS )=0.000 E(NOE )=110.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.958 E(kin)=49.052 temperature=2.210 | | Etotal =89.635 grad(E)=0.236 E(BOND)=49.088 E(ANGL)=34.772 | | E(DIHE)=18.267 E(IMPR)=13.531 E(VDW )=24.317 E(ELEC)=72.128 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=5.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7104.324 E(kin)=8369.661 temperature=377.047 | | Etotal =-15473.985 grad(E)=30.540 E(BOND)=2842.711 E(ANGL)=2518.224 | | E(DIHE)=4056.041 E(IMPR)=518.837 E(VDW )=464.078 E(ELEC)=-25999.645 | | E(HARM)=0.000 E(CDIH)=19.015 E(NCS )=0.000 E(NOE )=106.754 | | 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)=223.332 E(kin)=54.026 temperature=2.434 | | Etotal =202.041 grad(E)=0.286 E(BOND)=59.022 E(ANGL)=61.497 | | E(DIHE)=14.169 E(IMPR)=38.121 E(VDW )=28.566 E(ELEC)=102.803 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=9.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 968968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7345.132 E(kin)=8319.121 temperature=374.770 | | Etotal =-15664.253 grad(E)=30.420 E(BOND)=2873.995 E(ANGL)=2435.499 | | E(DIHE)=4070.053 E(IMPR)=479.222 E(VDW )=691.352 E(ELEC)=-26322.664 | | E(HARM)=0.000 E(CDIH)=15.855 E(NCS )=0.000 E(NOE )=92.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7390.199 E(kin)=8323.257 temperature=374.957 | | Etotal =-15713.456 grad(E)=30.253 E(BOND)=2806.671 E(ANGL)=2466.141 | | E(DIHE)=4053.599 E(IMPR)=486.471 E(VDW )=520.559 E(ELEC)=-26160.017 | | E(HARM)=0.000 E(CDIH)=19.929 E(NCS )=0.000 E(NOE )=93.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.497 E(kin)=43.342 temperature=1.953 | | Etotal =46.639 grad(E)=0.155 E(BOND)=42.534 E(ANGL)=29.632 | | E(DIHE)=9.404 E(IMPR)=14.135 E(VDW )=82.858 E(ELEC)=64.432 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=8.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7199.616 E(kin)=8354.193 temperature=376.350 | | Etotal =-15553.809 grad(E)=30.444 E(BOND)=2830.698 E(ANGL)=2500.863 | | E(DIHE)=4055.227 E(IMPR)=508.049 E(VDW )=482.905 E(ELEC)=-26053.102 | | E(HARM)=0.000 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=102.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.149 E(kin)=55.232 temperature=2.488 | | Etotal =201.699 grad(E)=0.285 E(BOND)=56.693 E(ANGL)=58.453 | | E(DIHE)=12.831 E(IMPR)=35.612 E(VDW )=59.510 E(ELEC)=118.932 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=11.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7539.073 E(kin)=8379.566 temperature=377.493 | | Etotal =-15918.639 grad(E)=29.800 E(BOND)=2851.902 E(ANGL)=2465.788 | | E(DIHE)=4032.210 E(IMPR)=487.252 E(VDW )=518.954 E(ELEC)=-26382.824 | | E(HARM)=0.000 E(CDIH)=21.383 E(NCS )=0.000 E(NOE )=86.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7472.330 E(kin)=8348.445 temperature=376.091 | | Etotal =-15820.774 grad(E)=30.213 E(BOND)=2813.185 E(ANGL)=2480.067 | | E(DIHE)=4047.638 E(IMPR)=505.418 E(VDW )=592.665 E(ELEC)=-26373.991 | | E(HARM)=0.000 E(CDIH)=18.215 E(NCS )=0.000 E(NOE )=96.028 | | 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)=57.735 E(kin)=33.318 temperature=1.501 | | Etotal =53.151 grad(E)=0.164 E(BOND)=30.947 E(ANGL)=37.530 | | E(DIHE)=18.300 E(IMPR)=21.028 E(VDW )=41.680 E(ELEC)=31.300 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=5.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7267.794 E(kin)=8352.756 temperature=376.286 | | Etotal =-15620.550 grad(E)=30.387 E(BOND)=2826.319 E(ANGL)=2495.664 | | E(DIHE)=4053.330 E(IMPR)=507.391 E(VDW )=510.345 E(ELEC)=-26133.324 | | E(HARM)=0.000 E(CDIH)=19.043 E(NCS )=0.000 E(NOE )=100.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.248 E(kin)=50.711 temperature=2.285 | | Etotal =211.143 grad(E)=0.278 E(BOND)=52.033 E(ANGL)=54.734 | | E(DIHE)=14.765 E(IMPR)=32.604 E(VDW )=73.138 E(ELEC)=173.667 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=10.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.01112 0.00237 0.01416 ang. mom. [amu A/ps] : 119086.07644 382188.34238 -6006.83225 kin. ener. [Kcal/mol] : 0.14671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-8063.938 E(kin)=7639.936 temperature=344.174 | | Etotal =-15703.873 grad(E)=29.712 E(BOND)=2796.895 E(ANGL)=2540.659 | | E(DIHE)=4032.210 E(IMPR)=682.154 E(VDW )=518.954 E(ELEC)=-26382.824 | | E(HARM)=0.000 E(CDIH)=21.383 E(NCS )=0.000 E(NOE )=86.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 973949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8509.814 E(kin)=7840.407 temperature=353.205 | | Etotal =-16350.221 grad(E)=29.367 E(BOND)=2712.764 E(ANGL)=2296.752 | | E(DIHE)=4083.042 E(IMPR)=488.625 E(VDW )=577.823 E(ELEC)=-26625.521 | | E(HARM)=0.000 E(CDIH)=15.120 E(NCS )=0.000 E(NOE )=101.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8333.146 E(kin)=7828.827 temperature=352.683 | | Etotal =-16161.973 grad(E)=29.579 E(BOND)=2738.648 E(ANGL)=2367.766 | | E(DIHE)=4049.540 E(IMPR)=537.743 E(VDW )=522.271 E(ELEC)=-26491.397 | | E(HARM)=0.000 E(CDIH)=16.571 E(NCS )=0.000 E(NOE )=96.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.480 E(kin)=73.682 temperature=3.319 | | Etotal =165.403 grad(E)=0.229 E(BOND)=43.558 E(ANGL)=59.890 | | E(DIHE)=13.777 E(IMPR)=51.680 E(VDW )=20.361 E(ELEC)=66.703 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=9.421 | | 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 974944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8682.916 E(kin)=7789.392 temperature=350.906 | | Etotal =-16472.308 grad(E)=29.344 E(BOND)=2744.540 E(ANGL)=2292.101 | | E(DIHE)=4051.413 E(IMPR)=490.546 E(VDW )=534.903 E(ELEC)=-26691.387 | | E(HARM)=0.000 E(CDIH)=14.190 E(NCS )=0.000 E(NOE )=91.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8592.126 E(kin)=7789.471 temperature=350.910 | | Etotal =-16381.597 grad(E)=29.389 E(BOND)=2721.602 E(ANGL)=2311.085 | | E(DIHE)=4080.704 E(IMPR)=482.046 E(VDW )=552.360 E(ELEC)=-26649.131 | | E(HARM)=0.000 E(CDIH)=16.792 E(NCS )=0.000 E(NOE )=102.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.732 E(kin)=40.352 temperature=1.818 | | Etotal =59.088 grad(E)=0.116 E(BOND)=49.915 E(ANGL)=40.225 | | E(DIHE)=10.220 E(IMPR)=10.765 E(VDW )=18.003 E(ELEC)=41.507 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8462.636 E(kin)=7809.149 temperature=351.796 | | Etotal =-16271.785 grad(E)=29.484 E(BOND)=2730.125 E(ANGL)=2339.425 | | E(DIHE)=4065.122 E(IMPR)=509.894 E(VDW )=537.316 E(ELEC)=-26570.264 | | E(HARM)=0.000 E(CDIH)=16.682 E(NCS )=0.000 E(NOE )=99.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.160 E(kin)=62.577 temperature=2.819 | | Etotal =165.781 grad(E)=0.205 E(BOND)=47.614 E(ANGL)=58.358 | | E(DIHE)=19.747 E(IMPR)=46.571 E(VDW )=24.407 E(ELEC)=96.468 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=8.513 | | 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 975994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8747.932 E(kin)=7836.191 temperature=353.015 | | Etotal =-16584.123 grad(E)=29.189 E(BOND)=2700.738 E(ANGL)=2269.254 | | E(DIHE)=4075.834 E(IMPR)=468.720 E(VDW )=596.715 E(ELEC)=-26825.414 | | E(HARM)=0.000 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=119.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8730.372 E(kin)=7778.089 temperature=350.397 | | Etotal =-16508.461 grad(E)=29.291 E(BOND)=2709.917 E(ANGL)=2290.207 | | E(DIHE)=4072.428 E(IMPR)=488.551 E(VDW )=585.137 E(ELEC)=-26768.702 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=98.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.548 E(kin)=38.014 temperature=1.713 | | Etotal =38.841 grad(E)=0.139 E(BOND)=38.047 E(ANGL)=31.917 | | E(DIHE)=12.736 E(IMPR)=16.200 E(VDW )=41.341 E(ELEC)=63.245 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=9.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8551.882 E(kin)=7798.796 temperature=351.330 | | Etotal =-16350.677 grad(E)=29.420 E(BOND)=2723.389 E(ANGL)=2323.019 | | E(DIHE)=4067.558 E(IMPR)=502.780 E(VDW )=553.256 E(ELEC)=-26636.410 | | E(HARM)=0.000 E(CDIH)=16.287 E(NCS )=0.000 E(NOE )=99.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.806 E(kin)=57.504 temperature=2.591 | | Etotal =176.842 grad(E)=0.207 E(BOND)=45.658 E(ANGL)=56.110 | | E(DIHE)=18.052 E(IMPR)=40.430 E(VDW )=38.406 E(ELEC)=127.624 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=8.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8780.022 E(kin)=7763.473 temperature=349.739 | | Etotal =-16543.495 grad(E)=29.415 E(BOND)=2668.361 E(ANGL)=2311.952 | | E(DIHE)=4085.314 E(IMPR)=487.773 E(VDW )=601.305 E(ELEC)=-26838.549 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=123.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8805.664 E(kin)=7772.026 temperature=350.124 | | Etotal =-16577.690 grad(E)=29.267 E(BOND)=2708.653 E(ANGL)=2298.649 | | E(DIHE)=4065.866 E(IMPR)=487.230 E(VDW )=593.991 E(ELEC)=-26856.213 | | E(HARM)=0.000 E(CDIH)=20.061 E(NCS )=0.000 E(NOE )=104.072 | | 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)=32.684 E(kin)=37.463 temperature=1.688 | | Etotal =44.973 grad(E)=0.135 E(BOND)=36.608 E(ANGL)=25.832 | | E(DIHE)=9.393 E(IMPR)=14.637 E(VDW )=31.019 E(ELEC)=38.519 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=8.969 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8615.327 E(kin)=7792.103 temperature=351.029 | | Etotal =-16407.430 grad(E)=29.382 E(BOND)=2719.705 E(ANGL)=2316.927 | | E(DIHE)=4067.135 E(IMPR)=498.893 E(VDW )=563.440 E(ELEC)=-26691.361 | | E(HARM)=0.000 E(CDIH)=17.231 E(NCS )=0.000 E(NOE )=100.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.003 E(kin)=54.454 temperature=2.453 | | Etotal =183.366 grad(E)=0.202 E(BOND)=44.037 E(ANGL)=51.375 | | E(DIHE)=16.340 E(IMPR)=36.399 E(VDW )=40.718 E(ELEC)=147.124 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=9.057 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.00551 0.01848 0.01124 ang. mom. [amu A/ps] :-123840.81249 -84741.40957 107437.76742 kin. ener. [Kcal/mol] : 0.22169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-8995.247 E(kin)=7332.309 temperature=330.315 | | Etotal =-16327.555 grad(E)=29.498 E(BOND)=2619.075 E(ANGL)=2382.069 | | E(DIHE)=4085.314 E(IMPR)=682.882 E(VDW )=601.305 E(ELEC)=-26838.549 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=123.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9848.838 E(kin)=7320.341 temperature=329.776 | | Etotal =-17169.180 grad(E)=27.990 E(BOND)=2504.677 E(ANGL)=2155.315 | | E(DIHE)=4087.188 E(IMPR)=498.470 E(VDW )=515.150 E(ELEC)=-27046.280 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=107.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9560.823 E(kin)=7317.840 temperature=329.663 | | Etotal =-16878.663 grad(E)=28.596 E(BOND)=2607.582 E(ANGL)=2198.951 | | E(DIHE)=4082.169 E(IMPR)=527.936 E(VDW )=604.359 E(ELEC)=-27017.259 | | E(HARM)=0.000 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=100.996 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=248.156 E(kin)=71.100 temperature=3.203 | | Etotal =194.005 grad(E)=0.309 E(BOND)=50.193 E(ANGL)=49.906 | | E(DIHE)=9.734 E(IMPR)=35.399 E(VDW )=45.421 E(ELEC)=78.468 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=8.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 982425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10061.339 E(kin)=7283.094 temperature=328.098 | | Etotal =-17344.433 grad(E)=28.013 E(BOND)=2540.591 E(ANGL)=2093.632 | | E(DIHE)=4069.516 E(IMPR)=473.164 E(VDW )=731.041 E(ELEC)=-27358.131 | | E(HARM)=0.000 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=92.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9958.637 E(kin)=7240.566 temperature=326.182 | | Etotal =-17199.203 grad(E)=28.185 E(BOND)=2562.604 E(ANGL)=2143.527 | | E(DIHE)=4086.280 E(IMPR)=496.364 E(VDW )=626.815 E(ELEC)=-27233.237 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=103.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.028 E(kin)=43.258 temperature=1.949 | | Etotal =64.242 grad(E)=0.136 E(BOND)=38.647 E(ANGL)=27.472 | | E(DIHE)=9.815 E(IMPR)=16.471 E(VDW )=70.242 E(ELEC)=98.263 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9759.730 E(kin)=7279.203 temperature=327.923 | | Etotal =-17038.933 grad(E)=28.391 E(BOND)=2585.093 E(ANGL)=2171.239 | | E(DIHE)=4084.225 E(IMPR)=512.150 E(VDW )=615.587 E(ELEC)=-27125.248 | | E(HARM)=0.000 E(CDIH)=15.726 E(NCS )=0.000 E(NOE )=102.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=267.321 E(kin)=70.399 temperature=3.171 | | Etotal =215.798 grad(E)=0.315 E(BOND)=50.122 E(ANGL)=48.894 | | E(DIHE)=9.989 E(IMPR)=31.802 E(VDW )=60.204 E(ELEC)=139.886 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=7.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10208.119 E(kin)=7263.499 temperature=327.215 | | Etotal =-17471.618 grad(E)=28.003 E(BOND)=2531.432 E(ANGL)=2124.146 | | E(DIHE)=4081.014 E(IMPR)=451.353 E(VDW )=823.785 E(ELEC)=-27583.663 | | E(HARM)=0.000 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=87.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10142.507 E(kin)=7232.243 temperature=325.807 | | Etotal =-17374.750 grad(E)=27.979 E(BOND)=2545.180 E(ANGL)=2106.028 | | E(DIHE)=4083.420 E(IMPR)=467.982 E(VDW )=737.857 E(ELEC)=-27423.500 | | E(HARM)=0.000 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=91.941 | | 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)=37.643 E(kin)=30.946 temperature=1.394 | | Etotal =48.863 grad(E)=0.087 E(BOND)=35.887 E(ANGL)=19.919 | | E(DIHE)=8.471 E(IMPR)=16.458 E(VDW )=58.224 E(ELEC)=80.602 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9887.322 E(kin)=7263.550 temperature=327.218 | | Etotal =-17150.872 grad(E)=28.253 E(BOND)=2571.789 E(ANGL)=2149.502 | | E(DIHE)=4083.956 E(IMPR)=497.427 E(VDW )=656.343 E(ELEC)=-27224.665 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=98.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.029 E(kin)=64.135 temperature=2.889 | | Etotal =238.543 grad(E)=0.326 E(BOND)=49.579 E(ANGL)=51.681 | | E(DIHE)=9.517 E(IMPR)=34.613 E(VDW )=82.877 E(ELEC)=187.026 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=8.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 988720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10261.112 E(kin)=7204.989 temperature=324.580 | | Etotal =-17466.101 grad(E)=27.791 E(BOND)=2490.992 E(ANGL)=2103.475 | | E(DIHE)=4073.655 E(IMPR)=490.590 E(VDW )=745.431 E(ELEC)=-27486.830 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=101.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10258.471 E(kin)=7218.475 temperature=325.187 | | Etotal =-17476.946 grad(E)=27.832 E(BOND)=2525.477 E(ANGL)=2125.963 | | E(DIHE)=4062.434 E(IMPR)=475.132 E(VDW )=749.735 E(ELEC)=-27528.314 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=97.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.179 E(kin)=34.471 temperature=1.553 | | Etotal =38.175 grad(E)=0.172 E(BOND)=37.033 E(ANGL)=21.819 | | E(DIHE)=8.547 E(IMPR)=12.031 E(VDW )=33.974 E(ELEC)=34.997 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9980.109 E(kin)=7252.281 temperature=326.710 | | Etotal =-17232.390 grad(E)=28.148 E(BOND)=2560.211 E(ANGL)=2143.617 | | E(DIHE)=4078.576 E(IMPR)=491.853 E(VDW )=679.691 E(ELEC)=-27300.578 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=98.499 | | 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 200 steps ----------------------- | E(kin)+E(total)=294.053 E(kin)=61.343 temperature=2.763 | | Etotal =250.952 grad(E)=0.347 E(BOND)=50.878 E(ANGL)=47.182 | | E(DIHE)=13.155 E(IMPR)=32.061 E(VDW )=84.115 E(ELEC)=209.352 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.00918 -0.00668 -0.01683 ang. mom. [amu A/ps] : -42132.66271 58458.69959 128462.71321 kin. ener. [Kcal/mol] : 0.18330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-10636.484 E(kin)=6618.940 temperature=298.178 | | Etotal =-17255.424 grad(E)=27.985 E(BOND)=2443.281 E(ANGL)=2169.112 | | E(DIHE)=4073.655 E(IMPR)=683.341 E(VDW )=745.431 E(ELEC)=-27486.830 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=101.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 992130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11267.309 E(kin)=6770.745 temperature=305.017 | | Etotal =-18038.053 grad(E)=27.054 E(BOND)=2407.430 E(ANGL)=1974.002 | | E(DIHE)=4082.537 E(IMPR)=460.860 E(VDW )=800.946 E(ELEC)=-27862.223 | | E(HARM)=0.000 E(CDIH)=15.530 E(NCS )=0.000 E(NOE )=82.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11024.612 E(kin)=6739.799 temperature=303.623 | | Etotal =-17764.411 grad(E)=27.557 E(BOND)=2456.568 E(ANGL)=2030.978 | | E(DIHE)=4084.903 E(IMPR)=505.888 E(VDW )=760.387 E(ELEC)=-27716.276 | | E(HARM)=0.000 E(CDIH)=14.376 E(NCS )=0.000 E(NOE )=98.765 | | 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 50 steps ----------------------- | E(kin)+E(total)=185.170 E(kin)=66.037 temperature=2.975 | | Etotal =157.826 grad(E)=0.239 E(BOND)=44.624 E(ANGL)=41.166 | | E(DIHE)=8.021 E(IMPR)=40.095 E(VDW )=23.520 E(ELEC)=84.902 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=6.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11413.234 E(kin)=6702.432 temperature=301.940 | | Etotal =-18115.666 grad(E)=26.835 E(BOND)=2427.222 E(ANGL)=1926.272 | | E(DIHE)=4084.890 E(IMPR)=443.885 E(VDW )=832.226 E(ELEC)=-27946.126 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=102.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11378.231 E(kin)=6674.978 temperature=300.703 | | Etotal =-18053.210 grad(E)=27.216 E(BOND)=2421.512 E(ANGL)=1989.523 | | E(DIHE)=4078.598 E(IMPR)=460.237 E(VDW )=802.941 E(ELEC)=-27916.970 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=97.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.696 E(kin)=35.501 temperature=1.599 | | Etotal =38.503 grad(E)=0.209 E(BOND)=36.156 E(ANGL)=36.347 | | E(DIHE)=9.297 E(IMPR)=11.838 E(VDW )=23.785 E(ELEC)=40.615 | | E(HARM)=0.000 E(CDIH)=3.024 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11201.422 E(kin)=6707.389 temperature=302.163 | | Etotal =-17908.811 grad(E)=27.387 E(BOND)=2439.040 E(ANGL)=2010.251 | | E(DIHE)=4081.751 E(IMPR)=483.062 E(VDW )=781.664 E(ELEC)=-27816.623 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=97.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=221.456 E(kin)=62.137 temperature=2.799 | | Etotal =184.518 grad(E)=0.282 E(BOND)=44.233 E(ANGL)=44.017 | | E(DIHE)=9.237 E(IMPR)=37.348 E(VDW )=31.815 E(ELEC)=120.410 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=6.719 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 991745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11471.839 E(kin)=6681.091 temperature=300.978 | | Etotal =-18152.931 grad(E)=27.019 E(BOND)=2416.824 E(ANGL)=1952.064 | | E(DIHE)=4108.978 E(IMPR)=437.930 E(VDW )=761.317 E(ELEC)=-27935.519 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=97.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11427.095 E(kin)=6666.827 temperature=300.336 | | Etotal =-18093.922 grad(E)=27.188 E(BOND)=2427.748 E(ANGL)=1974.191 | | E(DIHE)=4095.128 E(IMPR)=450.836 E(VDW )=812.745 E(ELEC)=-27968.110 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=98.306 | | 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)=35.322 E(kin)=39.388 temperature=1.774 | | Etotal =54.374 grad(E)=0.247 E(BOND)=30.096 E(ANGL)=33.713 | | E(DIHE)=15.315 E(IMPR)=12.276 E(VDW )=31.682 E(ELEC)=29.364 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11276.646 E(kin)=6693.868 temperature=301.554 | | Etotal =-17970.514 grad(E)=27.320 E(BOND)=2435.276 E(ANGL)=1998.231 | | E(DIHE)=4086.210 E(IMPR)=472.320 E(VDW )=792.024 E(ELEC)=-27867.118 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=98.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.781 E(kin)=58.794 temperature=2.649 | | Etotal =176.913 grad(E)=0.287 E(BOND)=40.430 E(ANGL)=44.266 | | E(DIHE)=13.222 E(IMPR)=34.798 E(VDW )=34.986 E(ELEC)=122.690 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=6.303 | | 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 992739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11552.084 E(kin)=6648.493 temperature=299.510 | | Etotal =-18200.577 grad(E)=27.095 E(BOND)=2417.434 E(ANGL)=1979.722 | | E(DIHE)=4089.645 E(IMPR)=450.953 E(VDW )=684.236 E(ELEC)=-27951.125 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=113.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11496.270 E(kin)=6668.867 temperature=300.428 | | Etotal =-18165.137 grad(E)=27.115 E(BOND)=2404.976 E(ANGL)=1983.251 | | E(DIHE)=4077.122 E(IMPR)=458.576 E(VDW )=691.619 E(ELEC)=-27889.746 | | E(HARM)=0.000 E(CDIH)=14.871 E(NCS )=0.000 E(NOE )=94.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.501 E(kin)=36.954 temperature=1.665 | | Etotal =45.627 grad(E)=0.196 E(BOND)=28.644 E(ANGL)=32.887 | | E(DIHE)=12.178 E(IMPR)=17.074 E(VDW )=29.182 E(ELEC)=31.651 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=10.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11331.552 E(kin)=6687.618 temperature=301.272 | | Etotal =-18019.170 grad(E)=27.269 E(BOND)=2427.701 E(ANGL)=1994.486 | | E(DIHE)=4083.938 E(IMPR)=468.884 E(VDW )=766.923 E(ELEC)=-27872.775 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=97.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.193 E(kin)=55.237 temperature=2.488 | | Etotal =176.341 grad(E)=0.281 E(BOND)=40.040 E(ANGL)=42.215 | | E(DIHE)=13.553 E(IMPR)=31.882 E(VDW )=54.965 E(ELEC)=107.870 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=7.861 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.00127 -0.01713 0.01604 ang. mom. [amu A/ps] : 20571.75393 124621.31212-108918.07901 kin. ener. [Kcal/mol] : 0.24579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-11949.486 E(kin)=6076.399 temperature=273.737 | | Etotal =-18025.884 grad(E)=27.366 E(BOND)=2374.117 E(ANGL)=2043.707 | | E(DIHE)=4089.645 E(IMPR)=604.977 E(VDW )=684.236 E(ELEC)=-27951.125 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=113.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12590.053 E(kin)=6125.977 temperature=275.971 | | Etotal =-18716.029 grad(E)=26.198 E(BOND)=2323.245 E(ANGL)=1846.862 | | E(DIHE)=4112.754 E(IMPR)=426.995 E(VDW )=643.334 E(ELEC)=-28185.652 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=103.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12322.986 E(kin)=6183.384 temperature=278.557 | | Etotal =-18506.371 grad(E)=26.510 E(BOND)=2301.539 E(ANGL)=1906.998 | | E(DIHE)=4087.751 E(IMPR)=475.252 E(VDW )=668.992 E(ELEC)=-28068.388 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=105.778 | | 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)=208.349 E(kin)=46.936 temperature=2.114 | | Etotal =189.664 grad(E)=0.343 E(BOND)=44.804 E(ANGL)=50.866 | | E(DIHE)=9.197 E(IMPR)=37.065 E(VDW )=37.506 E(ELEC)=55.347 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=7.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 995745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12652.399 E(kin)=6114.405 temperature=275.449 | | Etotal =-18766.804 grad(E)=25.968 E(BOND)=2309.568 E(ANGL)=1826.657 | | E(DIHE)=4101.333 E(IMPR)=427.679 E(VDW )=880.681 E(ELEC)=-28432.938 | | E(HARM)=0.000 E(CDIH)=16.301 E(NCS )=0.000 E(NOE )=103.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12615.511 E(kin)=6110.882 temperature=275.291 | | Etotal =-18726.392 grad(E)=26.252 E(BOND)=2278.071 E(ANGL)=1868.535 | | E(DIHE)=4109.609 E(IMPR)=433.144 E(VDW )=800.752 E(ELEC)=-28334.232 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=102.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.416 E(kin)=33.145 temperature=1.493 | | Etotal =41.788 grad(E)=0.270 E(BOND)=32.490 E(ANGL)=26.594 | | E(DIHE)=12.712 E(IMPR)=13.689 E(VDW )=81.511 E(ELEC)=87.981 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=5.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12469.249 E(kin)=6147.133 temperature=276.924 | | Etotal =-18616.381 grad(E)=26.381 E(BOND)=2289.805 E(ANGL)=1887.767 | | E(DIHE)=4098.680 E(IMPR)=454.198 E(VDW )=734.872 E(ELEC)=-28201.310 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=103.984 | | 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)=208.203 E(kin)=54.451 temperature=2.453 | | Etotal =175.959 grad(E)=0.334 E(BOND)=40.856 E(ANGL)=44.913 | | E(DIHE)=15.574 E(IMPR)=34.984 E(VDW )=91.463 E(ELEC)=151.889 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=6.819 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 998263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12822.057 E(kin)=6119.785 temperature=275.692 | | Etotal =-18941.841 grad(E)=25.923 E(BOND)=2227.050 E(ANGL)=1835.491 | | E(DIHE)=4072.224 E(IMPR)=424.585 E(VDW )=982.586 E(ELEC)=-28593.709 | | E(HARM)=0.000 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=97.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12716.970 E(kin)=6125.444 temperature=275.947 | | Etotal =-18842.414 grad(E)=26.160 E(BOND)=2264.599 E(ANGL)=1842.009 | | E(DIHE)=4087.148 E(IMPR)=433.101 E(VDW )=932.608 E(ELEC)=-28514.930 | | E(HARM)=0.000 E(CDIH)=12.928 E(NCS )=0.000 E(NOE )=100.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.528 E(kin)=36.024 temperature=1.623 | | Etotal =81.720 grad(E)=0.270 E(BOND)=24.360 E(ANGL)=32.015 | | E(DIHE)=10.097 E(IMPR)=11.510 E(VDW )=44.084 E(ELEC)=96.645 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=7.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12551.822 E(kin)=6139.903 temperature=276.598 | | Etotal =-18691.726 grad(E)=26.308 E(BOND)=2281.403 E(ANGL)=1872.514 | | E(DIHE)=4094.836 E(IMPR)=447.166 E(VDW )=800.784 E(ELEC)=-28305.850 | | E(HARM)=0.000 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=102.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.112 E(kin)=50.137 temperature=2.259 | | Etotal =184.988 grad(E)=0.331 E(BOND)=38.102 E(ANGL)=46.387 | | E(DIHE)=15.008 E(IMPR)=30.968 E(VDW )=122.121 E(ELEC)=200.875 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=7.338 | | 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 1003343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12725.416 E(kin)=6096.340 temperature=274.636 | | Etotal =-18821.756 grad(E)=26.211 E(BOND)=2283.053 E(ANGL)=1889.032 | | E(DIHE)=4087.853 E(IMPR)=439.591 E(VDW )=1015.925 E(ELEC)=-28631.560 | | E(HARM)=0.000 E(CDIH)=14.215 E(NCS )=0.000 E(NOE )=80.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12773.788 E(kin)=6093.091 temperature=274.489 | | Etotal =-18866.879 grad(E)=26.117 E(BOND)=2272.396 E(ANGL)=1857.363 | | E(DIHE)=4088.942 E(IMPR)=439.138 E(VDW )=965.003 E(ELEC)=-28597.594 | | E(HARM)=0.000 E(CDIH)=13.396 E(NCS )=0.000 E(NOE )=94.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.150 E(kin)=29.825 temperature=1.344 | | Etotal =50.183 grad(E)=0.211 E(BOND)=32.793 E(ANGL)=27.306 | | E(DIHE)=6.860 E(IMPR)=16.156 E(VDW )=32.082 E(ELEC)=30.375 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=5.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12607.314 E(kin)=6128.200 temperature=276.071 | | Etotal =-18735.514 grad(E)=26.260 E(BOND)=2279.151 E(ANGL)=1868.726 | | E(DIHE)=4093.362 E(IMPR)=445.159 E(VDW )=841.839 E(ELEC)=-28378.786 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=100.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.764 E(kin)=50.185 temperature=2.261 | | Etotal =179.018 grad(E)=0.317 E(BOND)=37.053 E(ANGL)=42.933 | | E(DIHE)=13.682 E(IMPR)=28.224 E(VDW )=128.448 E(ELEC)=215.529 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=7.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.00465 -0.03160 -0.00268 ang. mom. [amu A/ps] : 182242.96714 -22379.88840 288987.24688 kin. ener. [Kcal/mol] : 0.45724 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-13086.554 E(kin)=5569.238 temperature=250.890 | | Etotal =-18655.792 grad(E)=26.668 E(BOND)=2241.224 E(ANGL)=1951.436 | | E(DIHE)=4087.853 E(IMPR)=584.979 E(VDW )=1015.925 E(ELEC)=-28631.560 | | E(HARM)=0.000 E(CDIH)=14.215 E(NCS )=0.000 E(NOE )=80.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1006440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13849.439 E(kin)=5586.634 temperature=251.674 | | Etotal =-19436.072 grad(E)=25.130 E(BOND)=2115.657 E(ANGL)=1761.258 | | E(DIHE)=4091.296 E(IMPR)=391.609 E(VDW )=947.368 E(ELEC)=-28838.239 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=84.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13578.709 E(kin)=5642.327 temperature=254.183 | | Etotal =-19221.036 grad(E)=25.415 E(BOND)=2190.487 E(ANGL)=1771.941 | | E(DIHE)=4092.249 E(IMPR)=427.867 E(VDW )=948.226 E(ELEC)=-28757.969 | | E(HARM)=0.000 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=94.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.579 E(kin)=56.472 temperature=2.544 | | Etotal =192.140 grad(E)=0.340 E(BOND)=39.553 E(ANGL)=49.820 | | E(DIHE)=10.254 E(IMPR)=37.436 E(VDW )=22.751 E(ELEC)=81.909 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13970.501 E(kin)=5611.727 temperature=252.804 | | Etotal =-19582.228 grad(E)=24.921 E(BOND)=2122.479 E(ANGL)=1678.095 | | E(DIHE)=4110.898 E(IMPR)=397.034 E(VDW )=1019.434 E(ELEC)=-29016.553 | | E(HARM)=0.000 E(CDIH)=12.032 E(NCS )=0.000 E(NOE )=94.352 | | 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)=-13951.445 E(kin)=5564.652 temperature=250.684 | | Etotal =-19516.097 grad(E)=25.003 E(BOND)=2144.680 E(ANGL)=1704.333 | | E(DIHE)=4102.715 E(IMPR)=398.233 E(VDW )=989.991 E(ELEC)=-28961.678 | | E(HARM)=0.000 E(CDIH)=11.607 E(NCS )=0.000 E(NOE )=94.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.911 E(kin)=33.355 temperature=1.503 | | Etotal =38.221 grad(E)=0.184 E(BOND)=26.447 E(ANGL)=25.759 | | E(DIHE)=7.183 E(IMPR)=9.797 E(VDW )=26.283 E(ELEC)=43.011 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13765.077 E(kin)=5603.489 temperature=252.433 | | Etotal =-19368.567 grad(E)=25.209 E(BOND)=2167.584 E(ANGL)=1738.137 | | E(DIHE)=4097.482 E(IMPR)=413.050 E(VDW )=969.108 E(ELEC)=-28859.824 | | E(HARM)=0.000 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=94.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.929 E(kin)=60.491 temperature=2.725 | | Etotal =202.373 grad(E)=0.342 E(BOND)=40.700 E(ANGL)=52.110 | | E(DIHE)=10.284 E(IMPR)=31.117 E(VDW )=32.254 E(ELEC)=121.053 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=6.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14091.282 E(kin)=5569.721 temperature=250.912 | | Etotal =-19661.003 grad(E)=24.773 E(BOND)=2122.350 E(ANGL)=1692.876 | | E(DIHE)=4121.334 E(IMPR)=403.361 E(VDW )=907.373 E(ELEC)=-29025.817 | | E(HARM)=0.000 E(CDIH)=15.481 E(NCS )=0.000 E(NOE )=102.040 | | 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)=-14024.275 E(kin)=5563.280 temperature=250.622 | | Etotal =-19587.555 grad(E)=24.931 E(BOND)=2138.332 E(ANGL)=1692.781 | | E(DIHE)=4103.186 E(IMPR)=396.098 E(VDW )=979.714 E(ELEC)=-29012.805 | | E(HARM)=0.000 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=102.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.101 E(kin)=31.687 temperature=1.427 | | Etotal =45.711 grad(E)=0.108 E(BOND)=26.237 E(ANGL)=16.533 | | E(DIHE)=9.280 E(IMPR)=13.595 E(VDW )=52.417 E(ELEC)=33.686 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=4.422 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13851.477 E(kin)=5590.086 temperature=251.829 | | Etotal =-19441.563 grad(E)=25.116 E(BOND)=2157.833 E(ANGL)=1723.018 | | E(DIHE)=4099.383 E(IMPR)=407.399 E(VDW )=972.644 E(ELEC)=-28910.817 | | E(HARM)=0.000 E(CDIH)=11.973 E(NCS )=0.000 E(NOE )=97.004 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.226 E(kin)=55.977 temperature=2.522 | | Etotal =196.612 grad(E)=0.315 E(BOND)=39.038 E(ANGL)=48.565 | | E(DIHE)=10.317 E(IMPR)=27.767 E(VDW )=40.427 E(ELEC)=123.888 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=7.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1006276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14120.991 E(kin)=5594.464 temperature=252.027 | | Etotal =-19715.455 grad(E)=24.741 E(BOND)=2158.377 E(ANGL)=1676.957 | | E(DIHE)=4100.630 E(IMPR)=404.943 E(VDW )=1041.404 E(ELEC)=-29215.201 | | E(HARM)=0.000 E(CDIH)=18.211 E(NCS )=0.000 E(NOE )=99.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14070.942 E(kin)=5553.641 temperature=250.188 | | Etotal =-19624.583 grad(E)=24.863 E(BOND)=2142.469 E(ANGL)=1689.731 | | E(DIHE)=4105.610 E(IMPR)=397.404 E(VDW )=974.713 E(ELEC)=-29043.357 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=96.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.056 E(kin)=32.179 temperature=1.450 | | Etotal =41.746 grad(E)=0.090 E(BOND)=20.989 E(ANGL)=23.174 | | E(DIHE)=11.154 E(IMPR)=15.368 E(VDW )=70.302 E(ELEC)=100.948 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=4.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13906.343 E(kin)=5580.975 temperature=251.419 | | Etotal =-19487.318 grad(E)=25.053 E(BOND)=2153.992 E(ANGL)=1714.697 | | E(DIHE)=4100.940 E(IMPR)=404.900 E(VDW )=973.161 E(ELEC)=-28943.952 | | E(HARM)=0.000 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=96.934 | | 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 200 steps ----------------------- | E(kin)+E(total)=228.275 E(kin)=53.460 temperature=2.408 | | Etotal =188.967 grad(E)=0.298 E(BOND)=36.019 E(ANGL)=45.945 | | E(DIHE)=10.872 E(IMPR)=25.613 E(VDW )=49.620 E(ELEC)=131.729 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=6.614 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.01623 0.00467 0.00148 ang. mom. [amu A/ps] : -8956.84095 58336.12115 228778.25376 kin. ener. [Kcal/mol] : 0.12789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-14545.624 E(kin)=5007.848 temperature=225.600 | | Etotal =-19553.472 grad(E)=25.440 E(BOND)=2120.146 E(ANGL)=1737.595 | | E(DIHE)=4100.630 E(IMPR)=544.520 E(VDW )=1041.404 E(ELEC)=-29215.201 | | E(HARM)=0.000 E(CDIH)=18.211 E(NCS )=0.000 E(NOE )=99.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15147.723 E(kin)=5076.622 temperature=228.698 | | Etotal =-20224.345 grad(E)=24.244 E(BOND)=2023.056 E(ANGL)=1567.514 | | E(DIHE)=4124.917 E(IMPR)=382.198 E(VDW )=1001.027 E(ELEC)=-29429.063 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=96.080 | | 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)=-14920.898 E(kin)=5069.080 temperature=228.358 | | Etotal =-19989.978 grad(E)=24.555 E(BOND)=2050.315 E(ANGL)=1624.163 | | E(DIHE)=4115.227 E(IMPR)=412.939 E(VDW )=991.902 E(ELEC)=-29289.095 | | E(HARM)=0.000 E(CDIH)=12.865 E(NCS )=0.000 E(NOE )=91.706 | | 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)=188.523 E(kin)=41.733 temperature=1.880 | | Etotal =161.537 grad(E)=0.250 E(BOND)=35.791 E(ANGL)=39.126 | | E(DIHE)=12.979 E(IMPR)=28.911 E(VDW )=25.116 E(ELEC)=75.571 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=7.793 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1010268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15367.005 E(kin)=4991.230 temperature=224.851 | | Etotal =-20358.236 grad(E)=24.093 E(BOND)=1993.404 E(ANGL)=1562.706 | | E(DIHE)=4113.161 E(IMPR)=384.199 E(VDW )=1144.860 E(ELEC)=-29670.001 | | E(HARM)=0.000 E(CDIH)=20.981 E(NCS )=0.000 E(NOE )=92.454 | | 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)=-15288.792 E(kin)=5019.508 temperature=226.125 | | Etotal =-20308.301 grad(E)=24.098 E(BOND)=2018.485 E(ANGL)=1570.226 | | E(DIHE)=4118.439 E(IMPR)=385.347 E(VDW )=1090.660 E(ELEC)=-29601.656 | | E(HARM)=0.000 E(CDIH)=13.661 E(NCS )=0.000 E(NOE )=96.537 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.099 E(kin)=27.089 temperature=1.220 | | Etotal =58.568 grad(E)=0.149 E(BOND)=25.991 E(ANGL)=25.116 | | E(DIHE)=12.180 E(IMPR)=11.786 E(VDW )=35.433 E(ELEC)=68.587 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15104.845 E(kin)=5044.294 temperature=227.242 | | Etotal =-20149.139 grad(E)=24.327 E(BOND)=2034.400 E(ANGL)=1597.194 | | E(DIHE)=4116.833 E(IMPR)=399.143 E(VDW )=1041.281 E(ELEC)=-29445.376 | | E(HARM)=0.000 E(CDIH)=13.263 E(NCS )=0.000 E(NOE )=94.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.649 E(kin)=43.036 temperature=1.939 | | Etotal =200.236 grad(E)=0.307 E(BOND)=35.094 E(ANGL)=42.522 | | E(DIHE)=12.688 E(IMPR)=26.033 E(VDW )=58.150 E(ELEC)=172.137 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15357.520 E(kin)=5042.992 temperature=227.183 | | Etotal =-20400.512 grad(E)=23.894 E(BOND)=2003.588 E(ANGL)=1543.895 | | E(DIHE)=4115.038 E(IMPR)=368.623 E(VDW )=1113.416 E(ELEC)=-29638.054 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=84.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15381.380 E(kin)=4994.229 temperature=224.986 | | Etotal =-20375.609 grad(E)=23.973 E(BOND)=2002.702 E(ANGL)=1551.987 | | E(DIHE)=4116.253 E(IMPR)=375.141 E(VDW )=1127.676 E(ELEC)=-29646.753 | | E(HARM)=0.000 E(CDIH)=11.307 E(NCS )=0.000 E(NOE )=86.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.977 E(kin)=26.237 temperature=1.182 | | Etotal =32.326 grad(E)=0.132 E(BOND)=32.059 E(ANGL)=16.286 | | E(DIHE)=5.763 E(IMPR)=11.772 E(VDW )=15.084 E(ELEC)=31.452 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=3.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15197.023 E(kin)=5027.606 temperature=226.490 | | Etotal =-20224.629 grad(E)=24.209 E(BOND)=2023.834 E(ANGL)=1582.125 | | E(DIHE)=4116.640 E(IMPR)=391.142 E(VDW )=1070.080 E(ELEC)=-29512.501 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=91.440 | | 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 150 steps ----------------------- | E(kin)+E(total)=230.063 E(kin)=44.958 temperature=2.025 | | Etotal =196.152 grad(E)=0.311 E(BOND)=37.241 E(ANGL)=41.809 | | E(DIHE)=10.884 E(IMPR)=25.020 E(VDW )=63.157 E(ELEC)=170.574 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=6.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1017194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15398.586 E(kin)=5035.937 temperature=226.865 | | Etotal =-20434.524 grad(E)=23.880 E(BOND)=2007.121 E(ANGL)=1556.665 | | E(DIHE)=4126.019 E(IMPR)=379.730 E(VDW )=1160.350 E(ELEC)=-29765.187 | | E(HARM)=0.000 E(CDIH)=9.951 E(NCS )=0.000 E(NOE )=90.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15411.239 E(kin)=4999.416 temperature=225.220 | | Etotal =-20410.655 grad(E)=23.942 E(BOND)=2008.750 E(ANGL)=1564.027 | | E(DIHE)=4111.112 E(IMPR)=381.705 E(VDW )=1160.046 E(ELEC)=-29739.235 | | E(HARM)=0.000 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=92.513 | | 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)=25.547 E(kin)=31.510 temperature=1.420 | | Etotal =34.500 grad(E)=0.154 E(BOND)=26.297 E(ANGL)=21.129 | | E(DIHE)=6.621 E(IMPR)=15.366 E(VDW )=26.198 E(ELEC)=49.170 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=5.474 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15250.577 E(kin)=5020.558 temperature=226.172 | | Etotal =-20271.136 grad(E)=24.142 E(BOND)=2020.063 E(ANGL)=1577.601 | | E(DIHE)=4115.258 E(IMPR)=388.783 E(VDW )=1092.571 E(ELEC)=-29569.185 | | E(HARM)=0.000 E(CDIH)=12.065 E(NCS )=0.000 E(NOE )=91.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.145 E(kin)=43.739 temperature=1.970 | | Etotal =188.793 grad(E)=0.303 E(BOND)=35.437 E(ANGL)=38.523 | | E(DIHE)=10.273 E(IMPR)=23.350 E(VDW )=68.416 E(ELEC)=179.068 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.00748 -0.00877 0.01576 ang. mom. [amu A/ps] : 20184.10319-111204.32569-245548.95677 kin. ener. [Kcal/mol] : 0.16975 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-15920.045 E(kin)=4463.125 temperature=201.061 | | Etotal =-20383.170 grad(E)=24.028 E(BOND)=1971.904 E(ANGL)=1614.268 | | E(DIHE)=4126.019 E(IMPR)=408.698 E(VDW )=1160.350 E(ELEC)=-29765.187 | | E(HARM)=0.000 E(CDIH)=9.951 E(NCS )=0.000 E(NOE )=90.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16491.353 E(kin)=4488.767 temperature=202.216 | | Etotal =-20980.120 grad(E)=23.082 E(BOND)=1834.697 E(ANGL)=1411.183 | | E(DIHE)=4119.397 E(IMPR)=354.755 E(VDW )=1183.985 E(ELEC)=-29977.153 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=84.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16274.011 E(kin)=4509.961 temperature=203.170 | | Etotal =-20783.973 grad(E)=23.218 E(BOND)=1905.464 E(ANGL)=1471.636 | | E(DIHE)=4121.555 E(IMPR)=367.153 E(VDW )=1151.744 E(ELEC)=-29904.970 | | E(HARM)=0.000 E(CDIH)=12.649 E(NCS )=0.000 E(NOE )=90.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.114 E(kin)=45.433 temperature=2.047 | | Etotal =149.668 grad(E)=0.269 E(BOND)=41.657 E(ANGL)=45.895 | | E(DIHE)=4.599 E(IMPR)=18.293 E(VDW )=15.790 E(ELEC)=61.425 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16661.704 E(kin)=4438.841 temperature=199.967 | | Etotal =-21100.545 grad(E)=22.865 E(BOND)=1883.966 E(ANGL)=1407.005 | | E(DIHE)=4112.526 E(IMPR)=346.562 E(VDW )=1233.208 E(ELEC)=-30192.293 | | E(HARM)=0.000 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=96.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16565.440 E(kin)=4459.343 temperature=200.890 | | Etotal =-21024.783 grad(E)=22.859 E(BOND)=1881.654 E(ANGL)=1429.160 | | E(DIHE)=4121.033 E(IMPR)=341.408 E(VDW )=1227.624 E(ELEC)=-30125.327 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=88.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.568 E(kin)=30.677 temperature=1.382 | | Etotal =67.237 grad(E)=0.185 E(BOND)=43.597 E(ANGL)=21.089 | | E(DIHE)=7.294 E(IMPR)=9.199 E(VDW )=23.548 E(ELEC)=62.339 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16419.726 E(kin)=4484.652 temperature=202.030 | | Etotal =-20904.378 grad(E)=23.038 E(BOND)=1893.559 E(ANGL)=1450.398 | | E(DIHE)=4121.294 E(IMPR)=354.280 E(VDW )=1189.684 E(ELEC)=-30015.149 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=89.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.768 E(kin)=46.295 temperature=2.086 | | Etotal =167.206 grad(E)=0.292 E(BOND)=44.269 E(ANGL)=41.553 | | E(DIHE)=6.103 E(IMPR)=19.373 E(VDW )=42.911 E(ELEC)=126.368 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1021295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16673.483 E(kin)=4467.382 temperature=201.252 | | Etotal =-21140.865 grad(E)=22.635 E(BOND)=1867.427 E(ANGL)=1455.053 | | E(DIHE)=4128.914 E(IMPR)=338.094 E(VDW )=1171.139 E(ELEC)=-30201.921 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=91.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16657.444 E(kin)=4441.510 temperature=200.087 | | Etotal =-21098.955 grad(E)=22.713 E(BOND)=1867.557 E(ANGL)=1427.137 | | E(DIHE)=4137.755 E(IMPR)=339.506 E(VDW )=1223.940 E(ELEC)=-30201.045 | | E(HARM)=0.000 E(CDIH)=11.689 E(NCS )=0.000 E(NOE )=94.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.684 E(kin)=25.338 temperature=1.141 | | Etotal =26.629 grad(E)=0.120 E(BOND)=29.799 E(ANGL)=21.485 | | E(DIHE)=12.544 E(IMPR)=9.720 E(VDW )=23.336 E(ELEC)=24.722 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16498.965 E(kin)=4470.271 temperature=201.382 | | Etotal =-20969.237 grad(E)=22.930 E(BOND)=1884.892 E(ANGL)=1442.644 | | E(DIHE)=4126.781 E(IMPR)=349.356 E(VDW )=1201.103 E(ELEC)=-30077.114 | | E(HARM)=0.000 E(CDIH)=11.814 E(NCS )=0.000 E(NOE )=91.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.642 E(kin)=45.348 temperature=2.043 | | Etotal =165.192 grad(E)=0.292 E(BOND)=41.866 E(ANGL)=37.752 | | E(DIHE)=11.726 E(IMPR)=18.172 E(VDW )=40.864 E(ELEC)=136.122 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=4.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1021886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16719.562 E(kin)=4467.742 temperature=201.269 | | Etotal =-21187.305 grad(E)=22.331 E(BOND)=1888.415 E(ANGL)=1371.365 | | E(DIHE)=4121.447 E(IMPR)=354.740 E(VDW )=1352.383 E(ELEC)=-30372.894 | | E(HARM)=0.000 E(CDIH)=13.851 E(NCS )=0.000 E(NOE )=83.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16723.328 E(kin)=4444.796 temperature=200.235 | | Etotal =-21168.124 grad(E)=22.608 E(BOND)=1870.611 E(ANGL)=1419.579 | | E(DIHE)=4119.781 E(IMPR)=339.993 E(VDW )=1270.909 E(ELEC)=-30285.643 | | E(HARM)=0.000 E(CDIH)=10.201 E(NCS )=0.000 E(NOE )=86.445 | | 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)=22.918 E(kin)=26.090 temperature=1.175 | | Etotal =30.595 grad(E)=0.218 E(BOND)=23.427 E(ANGL)=23.928 | | E(DIHE)=6.198 E(IMPR)=9.362 E(VDW )=40.298 E(ELEC)=54.507 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16555.056 E(kin)=4463.902 temperature=201.096 | | Etotal =-21018.958 grad(E)=22.849 E(BOND)=1881.321 E(ANGL)=1436.878 | | E(DIHE)=4125.031 E(IMPR)=347.015 E(VDW )=1218.554 E(ELEC)=-30129.246 | | E(HARM)=0.000 E(CDIH)=11.411 E(NCS )=0.000 E(NOE )=90.078 | | 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 200 steps ----------------------- | E(kin)+E(total)=194.895 E(kin)=42.827 temperature=1.929 | | Etotal =167.682 grad(E)=0.309 E(BOND)=38.601 E(ANGL)=36.219 | | E(DIHE)=11.041 E(IMPR)=16.912 E(VDW )=50.716 E(ELEC)=150.973 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=4.560 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.01523 -0.00899 -0.00628 ang. mom. [amu A/ps] : 129681.59135 -41673.26699-172563.09539 kin. ener. [Kcal/mol] : 0.15676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-17244.105 E(kin)=3908.244 temperature=176.064 | | Etotal =-21152.349 grad(E)=22.394 E(BOND)=1859.247 E(ANGL)=1422.173 | | E(DIHE)=4121.447 E(IMPR)=368.055 E(VDW )=1352.383 E(ELEC)=-30372.894 | | E(HARM)=0.000 E(CDIH)=13.851 E(NCS )=0.000 E(NOE )=83.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17820.089 E(kin)=3889.823 temperature=175.234 | | Etotal =-21709.911 grad(E)=21.336 E(BOND)=1823.301 E(ANGL)=1312.890 | | E(DIHE)=4119.757 E(IMPR)=317.495 E(VDW )=1344.118 E(ELEC)=-30722.725 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=84.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17582.529 E(kin)=3954.294 temperature=178.138 | | Etotal =-21536.823 grad(E)=21.599 E(BOND)=1791.959 E(ANGL)=1324.890 | | E(DIHE)=4116.574 E(IMPR)=324.081 E(VDW )=1323.656 E(ELEC)=-30515.878 | | E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=87.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.643 E(kin)=34.025 temperature=1.533 | | Etotal =163.950 grad(E)=0.282 E(BOND)=28.320 E(ANGL)=31.811 | | E(DIHE)=4.751 E(IMPR)=13.563 E(VDW )=17.881 E(ELEC)=121.542 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=3.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1024531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18010.474 E(kin)=3899.818 temperature=175.684 | | Etotal =-21910.292 grad(E)=20.851 E(BOND)=1753.327 E(ANGL)=1265.901 | | E(DIHE)=4108.795 E(IMPR)=303.024 E(VDW )=1347.782 E(ELEC)=-30789.100 | | E(HARM)=0.000 E(CDIH)=9.358 E(NCS )=0.000 E(NOE )=90.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17903.789 E(kin)=3907.476 temperature=176.029 | | Etotal =-21811.265 grad(E)=21.188 E(BOND)=1749.956 E(ANGL)=1283.204 | | E(DIHE)=4114.885 E(IMPR)=314.605 E(VDW )=1343.341 E(ELEC)=-30714.878 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=86.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.642 E(kin)=25.063 temperature=1.129 | | Etotal =61.230 grad(E)=0.130 E(BOND)=22.780 E(ANGL)=20.541 | | E(DIHE)=4.049 E(IMPR)=10.605 E(VDW )=14.739 E(ELEC)=46.607 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=2.439 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17743.159 E(kin)=3930.885 temperature=177.084 | | Etotal =-21674.044 grad(E)=21.393 E(BOND)=1770.957 E(ANGL)=1304.047 | | E(DIHE)=4115.729 E(IMPR)=319.343 E(VDW )=1333.499 E(ELEC)=-30615.378 | | E(HARM)=0.000 E(CDIH)=10.793 E(NCS )=0.000 E(NOE )=86.965 | | 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 100 steps ----------------------- | E(kin)+E(total)=210.007 E(kin)=37.960 temperature=1.710 | | Etotal =184.781 grad(E)=0.301 E(BOND)=33.190 E(ANGL)=33.932 | | E(DIHE)=4.494 E(IMPR)=13.064 E(VDW )=19.114 E(ELEC)=135.546 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18010.588 E(kin)=3916.940 temperature=176.455 | | Etotal =-21927.528 grad(E)=21.000 E(BOND)=1733.159 E(ANGL)=1257.456 | | E(DIHE)=4102.955 E(IMPR)=295.693 E(VDW )=1373.526 E(ELEC)=-30778.844 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=79.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18017.073 E(kin)=3885.706 temperature=175.048 | | Etotal =-21902.779 grad(E)=21.042 E(BOND)=1743.794 E(ANGL)=1256.721 | | E(DIHE)=4111.619 E(IMPR)=307.026 E(VDW )=1378.568 E(ELEC)=-30793.921 | | E(HARM)=0.000 E(CDIH)=9.906 E(NCS )=0.000 E(NOE )=83.508 | | 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)=10.132 E(kin)=19.249 temperature=0.867 | | Etotal =19.884 grad(E)=0.091 E(BOND)=21.779 E(ANGL)=27.354 | | E(DIHE)=4.470 E(IMPR)=7.505 E(VDW )=34.075 E(ELEC)=35.966 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17834.464 E(kin)=3915.825 temperature=176.405 | | Etotal =-21750.289 grad(E)=21.276 E(BOND)=1761.903 E(ANGL)=1288.271 | | E(DIHE)=4114.359 E(IMPR)=315.237 E(VDW )=1348.522 E(ELEC)=-30674.892 | | E(HARM)=0.000 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=85.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.731 E(kin)=39.214 temperature=1.767 | | Etotal =185.798 grad(E)=0.301 E(BOND)=32.503 E(ANGL)=38.919 | | E(DIHE)=4.887 E(IMPR)=12.894 E(VDW )=32.894 E(ELEC)=140.583 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=4.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1027991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18023.460 E(kin)=3881.196 temperature=174.845 | | Etotal =-21904.656 grad(E)=21.132 E(BOND)=1715.004 E(ANGL)=1278.977 | | E(DIHE)=4095.120 E(IMPR)=321.273 E(VDW )=1353.879 E(ELEC)=-30768.575 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=89.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18030.996 E(kin)=3885.529 temperature=175.040 | | Etotal =-21916.525 grad(E)=21.026 E(BOND)=1736.941 E(ANGL)=1272.110 | | E(DIHE)=4107.326 E(IMPR)=304.675 E(VDW )=1364.283 E(ELEC)=-30801.009 | | E(HARM)=0.000 E(CDIH)=11.196 E(NCS )=0.000 E(NOE )=87.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.278 E(kin)=18.180 temperature=0.819 | | Etotal =18.482 grad(E)=0.095 E(BOND)=21.441 E(ANGL)=12.796 | | E(DIHE)=5.191 E(IMPR)=9.097 E(VDW )=10.090 E(ELEC)=29.583 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=6.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17883.597 E(kin)=3908.251 temperature=176.064 | | Etotal =-21791.848 grad(E)=21.214 E(BOND)=1755.662 E(ANGL)=1284.231 | | E(DIHE)=4112.601 E(IMPR)=312.597 E(VDW )=1352.462 E(ELEC)=-30706.422 | | E(HARM)=0.000 E(CDIH)=10.672 E(NCS )=0.000 E(NOE )=86.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.562 E(kin)=37.524 temperature=1.690 | | Etotal =176.515 grad(E)=0.286 E(BOND)=32.002 E(ANGL)=35.014 | | E(DIHE)=5.824 E(IMPR)=12.896 E(VDW )=29.724 E(ELEC)=134.252 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=4.878 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.01200 -0.01768 -0.01583 ang. mom. [amu A/ps] : 74347.67212 -8190.36361 205773.04533 kin. ener. [Kcal/mol] : 0.31471 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-18527.835 E(kin)=3328.051 temperature=149.926 | | Etotal =-21855.886 grad(E)=21.306 E(BOND)=1700.726 E(ANGL)=1327.834 | | E(DIHE)=4095.120 E(IMPR)=335.463 E(VDW )=1353.879 E(ELEC)=-30768.575 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=89.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19149.692 E(kin)=3369.573 temperature=151.797 | | Etotal =-22519.265 grad(E)=19.653 E(BOND)=1601.423 E(ANGL)=1131.275 | | E(DIHE)=4125.436 E(IMPR)=282.710 E(VDW )=1365.220 E(ELEC)=-31105.475 | | E(HARM)=0.000 E(CDIH)=9.726 E(NCS )=0.000 E(NOE )=70.421 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18901.589 E(kin)=3405.556 temperature=153.418 | | Etotal =-22307.145 grad(E)=20.165 E(BOND)=1638.204 E(ANGL)=1184.513 | | E(DIHE)=4111.023 E(IMPR)=293.040 E(VDW )=1352.834 E(ELEC)=-30980.565 | | E(HARM)=0.000 E(CDIH)=9.711 E(NCS )=0.000 E(NOE )=84.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.850 E(kin)=34.890 temperature=1.572 | | Etotal =163.567 grad(E)=0.319 E(BOND)=36.096 E(ANGL)=39.729 | | E(DIHE)=6.496 E(IMPR)=8.428 E(VDW )=6.051 E(ELEC)=98.275 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=6.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1032198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19255.873 E(kin)=3357.504 temperature=151.253 | | Etotal =-22613.377 grad(E)=19.418 E(BOND)=1606.416 E(ANGL)=1133.143 | | E(DIHE)=4124.132 E(IMPR)=280.265 E(VDW )=1563.015 E(ELEC)=-31405.318 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=76.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19209.469 E(kin)=3342.222 temperature=150.565 | | Etotal =-22551.692 grad(E)=19.715 E(BOND)=1609.723 E(ANGL)=1142.090 | | E(DIHE)=4122.899 E(IMPR)=282.000 E(VDW )=1492.968 E(ELEC)=-31289.641 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=79.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.188 E(kin)=20.021 temperature=0.902 | | Etotal =32.379 grad(E)=0.150 E(BOND)=21.401 E(ANGL)=12.674 | | E(DIHE)=4.484 E(IMPR)=6.918 E(VDW )=68.614 E(ELEC)=103.797 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19055.529 E(kin)=3373.889 temperature=151.991 | | Etotal =-22429.418 grad(E)=19.940 E(BOND)=1623.963 E(ANGL)=1163.302 | | E(DIHE)=4116.961 E(IMPR)=287.520 E(VDW )=1422.901 E(ELEC)=-31135.103 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=81.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.223 E(kin)=42.566 temperature=1.918 | | Etotal =169.859 grad(E)=0.336 E(BOND)=32.913 E(ANGL)=36.324 | | E(DIHE)=8.149 E(IMPR)=9.482 E(VDW )=85.332 E(ELEC)=184.656 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=6.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1034787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19315.699 E(kin)=3365.619 temperature=151.619 | | Etotal =-22681.317 grad(E)=19.391 E(BOND)=1588.592 E(ANGL)=1142.013 | | E(DIHE)=4120.245 E(IMPR)=273.932 E(VDW )=1469.906 E(ELEC)=-31363.966 | | E(HARM)=0.000 E(CDIH)=8.946 E(NCS )=0.000 E(NOE )=79.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19271.504 E(kin)=3337.474 temperature=150.351 | | Etotal =-22608.978 grad(E)=19.611 E(BOND)=1611.074 E(ANGL)=1155.958 | | E(DIHE)=4117.338 E(IMPR)=279.186 E(VDW )=1556.771 E(ELEC)=-31417.100 | | E(HARM)=0.000 E(CDIH)=8.328 E(NCS )=0.000 E(NOE )=79.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.503 E(kin)=20.472 temperature=0.922 | | Etotal =32.674 grad(E)=0.152 E(BOND)=28.670 E(ANGL)=15.420 | | E(DIHE)=2.829 E(IMPR)=7.115 E(VDW )=36.456 E(ELEC)=42.811 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=4.018 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19127.521 E(kin)=3361.751 temperature=151.444 | | Etotal =-22489.272 grad(E)=19.831 E(BOND)=1619.667 E(ANGL)=1160.854 | | E(DIHE)=4117.087 E(IMPR)=284.742 E(VDW )=1467.524 E(ELEC)=-31229.102 | | E(HARM)=0.000 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=80.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.426 E(kin)=40.525 temperature=1.826 | | Etotal =163.571 grad(E)=0.327 E(BOND)=32.141 E(ANGL)=31.159 | | E(DIHE)=6.854 E(IMPR)=9.605 E(VDW )=96.332 E(ELEC)=202.520 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19269.300 E(kin)=3342.142 temperature=150.561 | | Etotal =-22611.442 grad(E)=19.703 E(BOND)=1635.718 E(ANGL)=1151.677 | | E(DIHE)=4104.585 E(IMPR)=293.616 E(VDW )=1439.502 E(ELEC)=-31330.254 | | E(HARM)=0.000 E(CDIH)=12.006 E(NCS )=0.000 E(NOE )=81.706 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19291.444 E(kin)=3324.302 temperature=149.757 | | Etotal =-22615.746 grad(E)=19.555 E(BOND)=1603.281 E(ANGL)=1138.085 | | E(DIHE)=4113.711 E(IMPR)=279.463 E(VDW )=1443.943 E(ELEC)=-31283.828 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=79.953 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.932 E(kin)=21.276 temperature=0.958 | | Etotal =29.095 grad(E)=0.109 E(BOND)=20.599 E(ANGL)=14.973 | | E(DIHE)=6.756 E(IMPR)=7.913 E(VDW )=16.038 E(ELEC)=29.732 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=1.382 | | 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)=-19168.502 E(kin)=3352.389 temperature=151.023 | | Etotal =-22520.890 grad(E)=19.762 E(BOND)=1615.570 E(ANGL)=1155.162 | | E(DIHE)=4116.243 E(IMPR)=283.422 E(VDW )=1461.629 E(ELEC)=-31242.784 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=80.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.713 E(kin)=40.098 temperature=1.806 | | Etotal =152.569 grad(E)=0.312 E(BOND)=30.516 E(ANGL)=29.689 | | E(DIHE)=6.984 E(IMPR)=9.490 E(VDW )=84.430 E(ELEC)=177.604 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.02343 -0.00653 -0.02818 ang. mom. [amu A/ps] : -40877.29142 -96482.18478 -46634.95313 kin. ener. [Kcal/mol] : 0.61654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-19781.570 E(kin)=2777.004 temperature=125.102 | | Etotal =-22558.574 grad(E)=19.918 E(BOND)=1635.718 E(ANGL)=1196.213 | | E(DIHE)=4104.585 E(IMPR)=301.948 E(VDW )=1439.502 E(ELEC)=-31330.254 | | E(HARM)=0.000 E(CDIH)=12.006 E(NCS )=0.000 E(NOE )=81.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20422.203 E(kin)=2824.448 temperature=127.239 | | Etotal =-23246.650 grad(E)=18.208 E(BOND)=1519.356 E(ANGL)=1049.687 | | E(DIHE)=4095.286 E(IMPR)=248.448 E(VDW )=1562.800 E(ELEC)=-31815.405 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=86.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20167.729 E(kin)=2853.568 temperature=128.551 | | Etotal =-23021.296 grad(E)=18.595 E(BOND)=1518.970 E(ANGL)=1067.525 | | E(DIHE)=4109.063 E(IMPR)=261.173 E(VDW )=1498.395 E(ELEC)=-31568.330 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=82.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.308 E(kin)=37.450 temperature=1.687 | | Etotal =164.269 grad(E)=0.380 E(BOND)=37.484 E(ANGL)=33.247 | | E(DIHE)=4.667 E(IMPR)=10.134 E(VDW )=40.209 E(ELEC)=148.684 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=4.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20559.531 E(kin)=2802.448 temperature=126.248 | | Etotal =-23361.980 grad(E)=17.985 E(BOND)=1520.554 E(ANGL)=977.299 | | E(DIHE)=4111.824 E(IMPR)=252.365 E(VDW )=1654.024 E(ELEC)=-31967.701 | | E(HARM)=0.000 E(CDIH)=10.644 E(NCS )=0.000 E(NOE )=79.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20511.383 E(kin)=2790.575 temperature=125.713 | | Etotal =-23301.958 grad(E)=18.081 E(BOND)=1488.530 E(ANGL)=1020.655 | | E(DIHE)=4110.261 E(IMPR)=245.131 E(VDW )=1624.050 E(ELEC)=-31880.601 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=80.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.886 E(kin)=19.542 temperature=0.880 | | Etotal =30.707 grad(E)=0.167 E(BOND)=33.115 E(ANGL)=18.288 | | E(DIHE)=7.125 E(IMPR)=5.177 E(VDW )=28.804 E(ELEC)=51.747 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20339.556 E(kin)=2822.071 temperature=127.132 | | Etotal =-23161.627 grad(E)=18.338 E(BOND)=1503.750 E(ANGL)=1044.090 | | E(DIHE)=4109.662 E(IMPR)=253.152 E(VDW )=1561.222 E(ELEC)=-31724.466 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=81.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=219.412 E(kin)=43.408 temperature=1.955 | | Etotal =183.457 grad(E)=0.390 E(BOND)=38.503 E(ANGL)=35.624 | | E(DIHE)=6.052 E(IMPR)=11.362 E(VDW )=71.906 E(ELEC)=191.757 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=4.507 | | 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 1039101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20558.668 E(kin)=2781.305 temperature=125.296 | | Etotal =-23339.973 grad(E)=17.728 E(BOND)=1488.169 E(ANGL)=990.950 | | E(DIHE)=4094.155 E(IMPR)=250.953 E(VDW )=1600.423 E(ELEC)=-31857.414 | | E(HARM)=0.000 E(CDIH)=9.547 E(NCS )=0.000 E(NOE )=83.245 | | 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)=-20558.091 E(kin)=2773.664 temperature=124.952 | | Etotal =-23331.755 grad(E)=17.992 E(BOND)=1477.609 E(ANGL)=1011.507 | | E(DIHE)=4104.608 E(IMPR)=251.208 E(VDW )=1620.342 E(ELEC)=-31884.285 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=78.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.095 E(kin)=19.410 temperature=0.874 | | Etotal =20.748 grad(E)=0.164 E(BOND)=33.157 E(ANGL)=15.673 | | E(DIHE)=6.859 E(IMPR)=5.862 E(VDW )=34.128 E(ELEC)=48.069 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=2.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20412.401 E(kin)=2805.936 temperature=126.405 | | Etotal =-23218.336 grad(E)=18.223 E(BOND)=1495.036 E(ANGL)=1033.229 | | E(DIHE)=4107.977 E(IMPR)=252.504 E(VDW )=1580.929 E(ELEC)=-31777.739 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=80.789 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.739 E(kin)=43.617 temperature=1.965 | | Etotal =170.332 grad(E)=0.370 E(BOND)=38.816 E(ANGL)=34.115 | | E(DIHE)=6.766 E(IMPR)=9.917 E(VDW )=67.911 E(ELEC)=175.954 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20533.229 E(kin)=2784.592 temperature=125.444 | | Etotal =-23317.820 grad(E)=17.882 E(BOND)=1509.914 E(ANGL)=1032.880 | | E(DIHE)=4100.109 E(IMPR)=236.209 E(VDW )=1533.818 E(ELEC)=-31820.156 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=79.755 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20536.878 E(kin)=2771.648 temperature=124.861 | | Etotal =-23308.526 grad(E)=18.026 E(BOND)=1477.763 E(ANGL)=1030.015 | | E(DIHE)=4097.538 E(IMPR)=254.393 E(VDW )=1584.552 E(ELEC)=-31841.208 | | E(HARM)=0.000 E(CDIH)=8.333 E(NCS )=0.000 E(NOE )=80.089 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.340 E(kin)=21.440 temperature=0.966 | | Etotal =23.013 grad(E)=0.188 E(BOND)=25.859 E(ANGL)=20.967 | | E(DIHE)=3.223 E(IMPR)=8.640 E(VDW )=35.391 E(ELEC)=43.090 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=2.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20443.520 E(kin)=2797.364 temperature=126.019 | | Etotal =-23240.884 grad(E)=18.174 E(BOND)=1490.718 E(ANGL)=1032.426 | | E(DIHE)=4105.368 E(IMPR)=252.976 E(VDW )=1581.835 E(ELEC)=-31793.606 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=80.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.080 E(kin)=41.978 temperature=1.891 | | Etotal =153.027 grad(E)=0.345 E(BOND)=36.785 E(ANGL)=31.381 | | E(DIHE)=7.574 E(IMPR)=9.649 E(VDW )=61.437 E(ELEC)=156.331 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.01036 0.01016 -0.00444 ang. mom. [amu A/ps] : 36673.40891-111717.79330-193633.34899 kin. ener. [Kcal/mol] : 0.10247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-21059.040 E(kin)=2221.020 temperature=100.055 | | Etotal =-23280.060 grad(E)=18.015 E(BOND)=1509.914 E(ANGL)=1070.640 | | E(DIHE)=4100.109 E(IMPR)=236.209 E(VDW )=1533.818 E(ELEC)=-31820.156 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=79.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1039809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21645.880 E(kin)=2252.633 temperature=101.479 | | Etotal =-23898.513 grad(E)=16.257 E(BOND)=1359.270 E(ANGL)=888.454 | | E(DIHE)=4098.986 E(IMPR)=216.836 E(VDW )=1599.197 E(ELEC)=-32145.564 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=76.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21414.606 E(kin)=2291.445 temperature=103.228 | | Etotal =-23706.050 grad(E)=16.684 E(BOND)=1376.663 E(ANGL)=941.494 | | E(DIHE)=4099.234 E(IMPR)=232.686 E(VDW )=1541.621 E(ELEC)=-31980.659 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=75.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.682 E(kin)=35.805 temperature=1.613 | | Etotal =158.349 grad(E)=0.380 E(BOND)=38.766 E(ANGL)=43.601 | | E(DIHE)=3.328 E(IMPR)=7.556 E(VDW )=29.609 E(ELEC)=120.462 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=6.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21753.626 E(kin)=2224.442 temperature=100.209 | | Etotal =-23978.067 grad(E)=15.941 E(BOND)=1376.328 E(ANGL)=857.801 | | E(DIHE)=4108.066 E(IMPR)=219.435 E(VDW )=1653.639 E(ELEC)=-32285.223 | | E(HARM)=0.000 E(CDIH)=8.794 E(NCS )=0.000 E(NOE )=83.093 | | 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)=-21710.253 E(kin)=2231.861 temperature=100.544 | | Etotal =-23942.113 grad(E)=16.162 E(BOND)=1348.434 E(ANGL)=889.212 | | E(DIHE)=4107.128 E(IMPR)=225.036 E(VDW )=1681.644 E(ELEC)=-32275.520 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=75.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.745 E(kin)=18.248 temperature=0.822 | | Etotal =34.574 grad(E)=0.145 E(BOND)=32.647 E(ANGL)=19.493 | | E(DIHE)=6.383 E(IMPR)=8.056 E(VDW )=33.600 E(ELEC)=65.028 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=2.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21562.429 E(kin)=2261.653 temperature=101.886 | | Etotal =-23824.082 grad(E)=16.423 E(BOND)=1362.549 E(ANGL)=915.353 | | E(DIHE)=4103.181 E(IMPR)=228.861 E(VDW )=1611.633 E(ELEC)=-32128.090 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=75.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.756 E(kin)=41.171 temperature=1.855 | | Etotal =164.519 grad(E)=0.388 E(BOND)=38.517 E(ANGL)=42.707 | | E(DIHE)=6.441 E(IMPR)=8.696 E(VDW )=76.840 E(ELEC)=176.368 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21743.534 E(kin)=2249.782 temperature=101.351 | | Etotal =-23993.315 grad(E)=15.917 E(BOND)=1367.627 E(ANGL)=889.776 | | E(DIHE)=4093.531 E(IMPR)=216.633 E(VDW )=1669.693 E(ELEC)=-32321.099 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=81.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21746.553 E(kin)=2219.379 temperature=99.981 | | Etotal =-23965.932 grad(E)=16.102 E(BOND)=1343.730 E(ANGL)=885.629 | | E(DIHE)=4102.719 E(IMPR)=221.857 E(VDW )=1646.962 E(ELEC)=-32256.086 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=80.418 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.823 E(kin)=13.549 temperature=0.610 | | Etotal =15.035 grad(E)=0.118 E(BOND)=34.851 E(ANGL)=14.609 | | E(DIHE)=5.052 E(IMPR)=4.701 E(VDW )=12.905 E(ELEC)=35.525 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=2.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21623.804 E(kin)=2247.561 temperature=101.251 | | Etotal =-23871.365 grad(E)=16.316 E(BOND)=1356.276 E(ANGL)=905.445 | | E(DIHE)=4103.027 E(IMPR)=226.526 E(VDW )=1623.409 E(ELEC)=-32170.755 | | E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=77.001 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.373 E(kin)=39.854 temperature=1.795 | | Etotal =150.303 grad(E)=0.358 E(BOND)=38.374 E(ANGL)=38.515 | | E(DIHE)=6.018 E(IMPR)=8.287 E(VDW )=65.339 E(ELEC)=157.475 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21765.375 E(kin)=2230.692 temperature=100.491 | | Etotal =-23996.067 grad(E)=15.979 E(BOND)=1380.740 E(ANGL)=902.924 | | E(DIHE)=4099.186 E(IMPR)=213.200 E(VDW )=1672.264 E(ELEC)=-32350.951 | | E(HARM)=0.000 E(CDIH)=10.423 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21748.992 E(kin)=2222.212 temperature=100.109 | | Etotal =-23971.204 grad(E)=16.086 E(BOND)=1346.897 E(ANGL)=897.919 | | E(DIHE)=4102.631 E(IMPR)=223.385 E(VDW )=1666.862 E(ELEC)=-32294.477 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=78.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.812 E(kin)=14.498 temperature=0.653 | | Etotal =16.544 grad(E)=0.109 E(BOND)=32.008 E(ANGL)=14.369 | | E(DIHE)=5.228 E(IMPR)=5.625 E(VDW )=8.864 E(ELEC)=30.540 | | E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=3.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21655.101 E(kin)=2241.224 temperature=100.966 | | Etotal =-23896.325 grad(E)=16.258 E(BOND)=1353.931 E(ANGL)=903.563 | | E(DIHE)=4102.928 E(IMPR)=225.741 E(VDW )=1634.272 E(ELEC)=-32201.686 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=77.259 | | 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)=167.848 E(kin)=36.936 temperature=1.664 | | Etotal =137.407 grad(E)=0.330 E(BOND)=37.109 E(ANGL)=34.275 | | E(DIHE)=5.833 E(IMPR)=7.828 E(VDW )=59.796 E(ELEC)=147.316 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : -0.00821 -0.00554 0.01457 ang. mom. [amu A/ps] : -88152.14489 -35945.45807 -94794.10324 kin. ener. [Kcal/mol] : 0.13808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-22346.554 E(kin)=1649.513 temperature=74.309 | | Etotal =-23996.067 grad(E)=15.979 E(BOND)=1380.740 E(ANGL)=902.924 | | E(DIHE)=4099.186 E(IMPR)=213.200 E(VDW )=1672.264 E(ELEC)=-32350.951 | | E(HARM)=0.000 E(CDIH)=10.423 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 | ------------------------------------------------------------------------------- NBONDS: found 1044962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22897.047 E(kin)=1683.309 temperature=75.832 | | Etotal =-24580.356 grad(E)=14.132 E(BOND)=1225.668 E(ANGL)=798.202 | | E(DIHE)=4090.635 E(IMPR)=184.930 E(VDW )=1668.489 E(ELEC)=-32627.539 | | E(HARM)=0.000 E(CDIH)=7.911 E(NCS )=0.000 E(NOE )=71.347 | | 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)=-22683.762 E(kin)=1732.112 temperature=78.030 | | Etotal =-24415.875 grad(E)=14.497 E(BOND)=1236.194 E(ANGL)=796.342 | | E(DIHE)=4098.668 E(IMPR)=198.558 E(VDW )=1632.069 E(ELEC)=-32458.253 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=74.227 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.921 E(kin)=34.084 temperature=1.535 | | Etotal =142.018 grad(E)=0.393 E(BOND)=39.014 E(ANGL)=25.572 | | E(DIHE)=3.507 E(IMPR)=5.990 E(VDW )=21.992 E(ELEC)=105.921 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=3.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22953.872 E(kin)=1671.769 temperature=75.312 | | Etotal =-24625.640 grad(E)=13.896 E(BOND)=1212.390 E(ANGL)=749.033 | | E(DIHE)=4089.114 E(IMPR)=194.040 E(VDW )=1769.752 E(ELEC)=-32725.324 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=78.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22925.396 E(kin)=1671.259 temperature=75.289 | | Etotal =-24596.655 grad(E)=14.013 E(BOND)=1210.798 E(ANGL)=769.256 | | E(DIHE)=4093.888 E(IMPR)=192.642 E(VDW )=1742.873 E(ELEC)=-32687.776 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=74.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.330 E(kin)=13.359 temperature=0.602 | | Etotal =19.769 grad(E)=0.129 E(BOND)=34.821 E(ANGL)=12.948 | | E(DIHE)=3.258 E(IMPR)=5.575 E(VDW )=29.369 E(ELEC)=62.384 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22804.579 E(kin)=1701.686 temperature=76.660 | | Etotal =-24506.265 grad(E)=14.255 E(BOND)=1223.496 E(ANGL)=782.799 | | E(DIHE)=4096.278 E(IMPR)=195.600 E(VDW )=1687.471 E(ELEC)=-32573.015 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=74.145 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.700 E(kin)=39.948 temperature=1.800 | | Etotal =135.832 grad(E)=0.380 E(BOND)=39.096 E(ANGL)=24.376 | | E(DIHE)=4.143 E(IMPR)=6.498 E(VDW )=61.176 E(ELEC)=143.964 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22938.198 E(kin)=1679.776 temperature=75.673 | | Etotal =-24617.973 grad(E)=13.952 E(BOND)=1193.405 E(ANGL)=766.375 | | E(DIHE)=4082.829 E(IMPR)=183.276 E(VDW )=1726.836 E(ELEC)=-32652.605 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=76.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22959.165 E(kin)=1663.063 temperature=74.920 | | Etotal =-24622.228 grad(E)=13.961 E(BOND)=1212.556 E(ANGL)=767.182 | | E(DIHE)=4091.148 E(IMPR)=191.596 E(VDW )=1757.821 E(ELEC)=-32721.610 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=72.298 | | 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)=7.876 E(kin)=11.429 temperature=0.515 | | Etotal =14.556 grad(E)=0.081 E(BOND)=30.187 E(ANGL)=11.320 | | E(DIHE)=7.529 E(IMPR)=6.518 E(VDW )=23.078 E(ELEC)=43.332 | | E(HARM)=0.000 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=1.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22856.107 E(kin)=1688.812 temperature=76.080 | | Etotal =-24544.919 grad(E)=14.157 E(BOND)=1219.849 E(ANGL)=777.593 | | E(DIHE)=4094.568 E(IMPR)=194.266 E(VDW )=1710.921 E(ELEC)=-32622.546 | | E(HARM)=0.000 E(CDIH)=6.902 E(NCS )=0.000 E(NOE )=73.529 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.620 E(kin)=37.933 temperature=1.709 | | Etotal =123.932 grad(E)=0.343 E(BOND)=36.734 E(ANGL)=22.205 | | E(DIHE)=6.016 E(IMPR)=6.773 E(VDW )=61.419 E(ELEC)=139.103 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22928.889 E(kin)=1654.151 temperature=74.518 | | Etotal =-24583.041 grad(E)=14.093 E(BOND)=1226.940 E(ANGL)=799.008 | | E(DIHE)=4082.519 E(IMPR)=193.428 E(VDW )=1737.236 E(ELEC)=-32702.136 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=72.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22948.691 E(kin)=1663.234 temperature=74.927 | | Etotal =-24611.925 grad(E)=13.995 E(BOND)=1210.024 E(ANGL)=770.713 | | E(DIHE)=4082.827 E(IMPR)=192.720 E(VDW )=1730.979 E(ELEC)=-32678.584 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=73.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.252 E(kin)=11.045 temperature=0.498 | | Etotal =14.638 grad(E)=0.085 E(BOND)=33.752 E(ANGL)=15.110 | | E(DIHE)=2.458 E(IMPR)=4.624 E(VDW )=13.816 E(ELEC)=37.385 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=3.114 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22879.253 E(kin)=1682.417 temperature=75.792 | | Etotal =-24561.671 grad(E)=14.116 E(BOND)=1217.393 E(ANGL)=775.873 | | E(DIHE)=4091.633 E(IMPR)=193.879 E(VDW )=1715.935 E(ELEC)=-32636.556 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=73.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.498 E(kin)=35.105 temperature=1.581 | | Etotal =111.422 grad(E)=0.308 E(BOND)=36.262 E(ANGL)=20.874 | | E(DIHE)=7.382 E(IMPR)=6.341 E(VDW )=54.336 E(ELEC)=124.300 | | E(HARM)=0.000 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.00595 0.00030 -0.00100 ang. mom. [amu A/ps] : 3185.17288 -62018.05249 57208.16306 kin. ener. [Kcal/mol] : 0.01622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-23479.863 E(kin)=1103.178 temperature=49.697 | | Etotal =-24583.041 grad(E)=14.093 E(BOND)=1226.940 E(ANGL)=799.008 | | E(DIHE)=4082.519 E(IMPR)=193.428 E(VDW )=1737.236 E(ELEC)=-32702.136 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=72.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1050311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24091.012 E(kin)=1130.826 temperature=50.943 | | Etotal =-25221.837 grad(E)=11.543 E(BOND)=1065.180 E(ANGL)=645.346 | | E(DIHE)=4078.986 E(IMPR)=147.485 E(VDW )=1784.923 E(ELEC)=-33018.689 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=70.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23863.233 E(kin)=1184.467 temperature=53.359 | | Etotal =-25047.700 grad(E)=12.082 E(BOND)=1103.414 E(ANGL)=668.973 | | E(DIHE)=4078.531 E(IMPR)=167.777 E(VDW )=1737.098 E(ELEC)=-32878.423 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=69.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.732 E(kin)=40.982 temperature=1.846 | | Etotal =155.131 grad(E)=0.542 E(BOND)=24.066 E(ANGL)=33.902 | | E(DIHE)=2.886 E(IMPR)=10.422 E(VDW )=31.698 E(ELEC)=114.142 | | E(HARM)=0.000 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=2.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1050570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24157.360 E(kin)=1110.289 temperature=50.018 | | Etotal =-25267.648 grad(E)=11.334 E(BOND)=1084.432 E(ANGL)=621.701 | | E(DIHE)=4085.197 E(IMPR)=154.779 E(VDW )=1880.670 E(ELEC)=-33169.909 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=69.902 | | 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)=-24132.596 E(kin)=1117.209 temperature=50.329 | | Etotal =-25249.805 grad(E)=11.428 E(BOND)=1077.779 E(ANGL)=635.823 | | E(DIHE)=4084.812 E(IMPR)=157.047 E(VDW )=1849.508 E(ELEC)=-33130.751 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=69.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.976 E(kin)=15.334 temperature=0.691 | | Etotal =23.643 grad(E)=0.187 E(BOND)=13.165 E(ANGL)=9.502 | | E(DIHE)=5.092 E(IMPR)=4.384 E(VDW )=46.010 E(ELEC)=67.939 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=1.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23997.914 E(kin)=1150.838 temperature=51.844 | | Etotal =-25148.753 grad(E)=11.755 E(BOND)=1090.597 E(ANGL)=652.398 | | E(DIHE)=4081.672 E(IMPR)=162.412 E(VDW )=1793.303 E(ELEC)=-33004.587 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=69.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.192 E(kin)=45.697 temperature=2.059 | | Etotal =150.080 grad(E)=0.521 E(BOND)=23.249 E(ANGL)=29.909 | | E(DIHE)=5.195 E(IMPR)=9.628 E(VDW )=68.701 E(ELEC)=157.287 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1051092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24151.186 E(kin)=1104.985 temperature=49.779 | | Etotal =-25256.170 grad(E)=11.289 E(BOND)=1065.956 E(ANGL)=641.444 | | E(DIHE)=4077.293 E(IMPR)=154.159 E(VDW )=1788.242 E(ELEC)=-33059.568 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=69.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24163.860 E(kin)=1108.974 temperature=49.958 | | Etotal =-25272.834 grad(E)=11.346 E(BOND)=1072.695 E(ANGL)=629.473 | | E(DIHE)=4083.190 E(IMPR)=156.871 E(VDW )=1824.160 E(ELEC)=-33113.771 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=68.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.419 E(kin)=10.279 temperature=0.463 | | Etotal =12.014 grad(E)=0.117 E(BOND)=10.176 E(ANGL)=7.884 | | E(DIHE)=3.009 E(IMPR)=3.875 E(VDW )=28.661 E(ELEC)=38.642 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24053.230 E(kin)=1136.884 temperature=51.216 | | Etotal =-25190.113 grad(E)=11.619 E(BOND)=1084.629 E(ANGL)=644.757 | | E(DIHE)=4082.178 E(IMPR)=160.565 E(VDW )=1803.589 E(ELEC)=-33040.982 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=69.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.181 E(kin)=42.625 temperature=1.920 | | Etotal =135.961 grad(E)=0.472 E(BOND)=21.589 E(ANGL)=27.090 | | E(DIHE)=4.639 E(IMPR)=8.581 E(VDW )=60.266 E(ELEC)=140.142 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=1.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1051930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24118.312 E(kin)=1095.148 temperature=49.336 | | Etotal =-25213.461 grad(E)=11.571 E(BOND)=1097.978 E(ANGL)=649.716 | | E(DIHE)=4080.886 E(IMPR)=152.428 E(VDW )=1799.421 E(ELEC)=-33074.826 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=72.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24130.522 E(kin)=1105.934 temperature=49.822 | | Etotal =-25236.456 grad(E)=11.434 E(BOND)=1078.517 E(ANGL)=642.141 | | E(DIHE)=4079.624 E(IMPR)=154.159 E(VDW )=1791.555 E(ELEC)=-33057.845 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=69.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.698 E(kin)=8.520 temperature=0.384 | | Etotal =10.035 grad(E)=0.074 E(BOND)=10.910 E(ANGL)=8.542 | | E(DIHE)=4.487 E(IMPR)=3.512 E(VDW )=5.549 E(ELEC)=12.589 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=1.683 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24072.553 E(kin)=1129.146 temperature=50.867 | | Etotal =-25201.699 grad(E)=11.572 E(BOND)=1083.101 E(ANGL)=644.103 | | E(DIHE)=4081.539 E(IMPR)=158.964 E(VDW )=1800.580 E(ELEC)=-33045.198 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=69.357 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.717 E(kin)=39.502 temperature=1.780 | | Etotal =119.549 grad(E)=0.418 E(BOND)=19.655 E(ANGL)=23.873 | | E(DIHE)=4.733 E(IMPR)=8.124 E(VDW )=52.525 E(ELEC)=121.749 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=1.912 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 velocity [A/ps] : 0.00121 -0.00738 0.00479 ang. mom. [amu A/ps] : -61456.79311 -44052.17833 -66086.04072 kin. ener. [Kcal/mol] : 0.03505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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)=-24647.867 E(kin)=565.594 temperature=25.480 | | Etotal =-25213.461 grad(E)=11.571 E(BOND)=1097.978 E(ANGL)=649.716 | | E(DIHE)=4080.886 E(IMPR)=152.428 E(VDW )=1799.421 E(ELEC)=-33074.826 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=72.494 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25260.746 E(kin)=577.851 temperature=26.032 | | Etotal =-25838.598 grad(E)=8.029 E(BOND)=935.622 E(ANGL)=520.532 | | E(DIHE)=4071.841 E(IMPR)=121.882 E(VDW )=1855.036 E(ELEC)=-33417.291 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=67.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25051.452 E(kin)=629.293 temperature=28.349 | | Etotal =-25680.745 grad(E)=8.737 E(BOND)=957.076 E(ANGL)=538.152 | | E(DIHE)=4074.583 E(IMPR)=132.609 E(VDW )=1787.885 E(ELEC)=-33244.321 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=67.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.945 E(kin)=46.678 temperature=2.103 | | Etotal =145.823 grad(E)=0.710 E(BOND)=25.187 E(ANGL)=27.566 | | E(DIHE)=1.897 E(IMPR)=8.367 E(VDW )=30.713 E(ELEC)=106.650 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=1.617 | | 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 1052938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25330.835 E(kin)=553.447 temperature=24.932 | | Etotal =-25884.282 grad(E)=7.772 E(BOND)=945.311 E(ANGL)=489.182 | | E(DIHE)=4076.686 E(IMPR)=126.869 E(VDW )=1949.254 E(ELEC)=-33542.589 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=65.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25305.108 E(kin)=562.811 temperature=25.354 | | Etotal =-25867.919 grad(E)=7.906 E(BOND)=932.482 E(ANGL)=504.122 | | E(DIHE)=4075.130 E(IMPR)=125.759 E(VDW )=1909.239 E(ELEC)=-33484.662 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=64.830 | | 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)=18.517 E(kin)=11.524 temperature=0.519 | | Etotal =18.416 grad(E)=0.240 E(BOND)=11.019 E(ANGL)=9.590 | | E(DIHE)=1.997 E(IMPR)=2.816 E(VDW )=28.550 E(ELEC)=41.707 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25178.280 E(kin)=596.052 temperature=26.852 | | Etotal =-25774.332 grad(E)=8.321 E(BOND)=944.779 E(ANGL)=521.137 | | E(DIHE)=4074.856 E(IMPR)=129.184 E(VDW )=1848.562 E(ELEC)=-33364.491 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=66.237 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.645 E(kin)=47.548 temperature=2.142 | | Etotal =139.858 grad(E)=0.673 E(BOND)=23.003 E(ANGL)=26.747 | | E(DIHE)=1.967 E(IMPR)=7.121 E(VDW )=67.535 E(ELEC)=144.906 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=1.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25323.752 E(kin)=564.448 temperature=25.428 | | Etotal =-25888.200 grad(E)=7.786 E(BOND)=917.872 E(ANGL)=493.688 | | E(DIHE)=4078.932 E(IMPR)=118.851 E(VDW )=1907.442 E(ELEC)=-33476.975 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=67.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25329.261 E(kin)=554.486 temperature=24.979 | | Etotal =-25883.747 grad(E)=7.819 E(BOND)=930.342 E(ANGL)=498.908 | | E(DIHE)=4079.230 E(IMPR)=122.577 E(VDW )=1936.425 E(ELEC)=-33522.848 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=66.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.588 E(kin)=7.105 temperature=0.320 | | Etotal =7.409 grad(E)=0.121 E(BOND)=8.952 E(ANGL)=6.827 | | E(DIHE)=2.072 E(IMPR)=2.527 E(VDW )=21.543 E(ELEC)=29.512 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=1.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25228.607 E(kin)=582.197 temperature=26.228 | | Etotal =-25810.804 grad(E)=8.154 E(BOND)=939.966 E(ANGL)=513.727 | | E(DIHE)=4076.314 E(IMPR)=126.982 E(VDW )=1877.849 E(ELEC)=-33417.277 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=66.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.249 E(kin)=43.680 temperature=1.968 | | Etotal =125.375 grad(E)=0.603 E(BOND)=20.634 E(ANGL)=24.542 | | E(DIHE)=2.874 E(IMPR)=6.755 E(VDW )=70.078 E(ELEC)=140.931 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=1.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1055215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25288.799 E(kin)=536.308 temperature=24.160 | | Etotal =-25825.107 grad(E)=8.194 E(BOND)=933.351 E(ANGL)=526.706 | | E(DIHE)=4072.849 E(IMPR)=127.749 E(VDW )=1867.560 E(ELEC)=-33420.201 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=61.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25314.474 E(kin)=550.163 temperature=24.784 | | Etotal =-25864.637 grad(E)=7.865 E(BOND)=929.474 E(ANGL)=507.034 | | E(DIHE)=4073.700 E(IMPR)=123.134 E(VDW )=1877.586 E(ELEC)=-33443.385 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=62.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.943 E(kin)=6.154 temperature=0.277 | | Etotal =15.226 grad(E)=0.126 E(BOND)=5.800 E(ANGL)=8.054 | | E(DIHE)=2.870 E(IMPR)=2.596 E(VDW )=20.571 E(ELEC)=26.401 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=1.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25250.074 E(kin)=574.188 temperature=25.867 | | Etotal =-25824.262 grad(E)=8.082 E(BOND)=937.343 E(ANGL)=512.054 | | E(DIHE)=4075.661 E(IMPR)=126.020 E(VDW )=1877.784 E(ELEC)=-33423.804 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=65.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.962 E(kin)=40.409 temperature=1.820 | | Etotal =111.312 grad(E)=0.541 E(BOND)=18.665 E(ANGL)=21.825 | | E(DIHE)=3.088 E(IMPR)=6.220 E(VDW )=61.554 E(ELEC)=123.281 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.11559 3.69689 -13.17979 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= 22341 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25825.107 grad(E)=8.194 E(BOND)=933.351 E(ANGL)=526.706 | | E(DIHE)=4072.849 E(IMPR)=127.749 E(VDW )=1867.560 E(ELEC)=-33420.201 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=61.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25833.207 grad(E)=8.007 E(BOND)=929.605 E(ANGL)=523.392 | | E(DIHE)=4072.803 E(IMPR)=127.033 E(VDW )=1867.470 E(ELEC)=-33420.350 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=61.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25897.654 grad(E)=6.399 E(BOND)=899.321 E(ANGL)=497.358 | | E(DIHE)=4072.427 E(IMPR)=121.699 E(VDW )=1866.720 E(ELEC)=-33421.691 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=61.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-26003.774 grad(E)=4.513 E(BOND)=840.777 E(ANGL)=460.534 | | E(DIHE)=4071.511 E(IMPR)=119.419 E(VDW )=1864.866 E(ELEC)=-33426.661 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=61.515 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-26036.398 grad(E)=6.444 E(BOND)=813.659 E(ANGL)=447.909 | | E(DIHE)=4071.916 E(IMPR)=132.182 E(VDW )=1861.617 E(ELEC)=-33429.349 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=61.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-26042.535 grad(E)=4.430 E(BOND)=818.645 E(ANGL)=450.654 | | E(DIHE)=4071.745 E(IMPR)=116.846 E(VDW )=1862.479 E(ELEC)=-33428.586 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=61.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-26087.755 grad(E)=2.541 E(BOND)=803.258 E(ANGL)=437.098 | | E(DIHE)=4071.046 E(IMPR)=106.971 E(VDW )=1858.805 E(ELEC)=-33430.645 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=61.236 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-26089.859 grad(E)=2.993 E(BOND)=803.344 E(ANGL)=435.392 | | E(DIHE)=4070.911 E(IMPR)=108.011 E(VDW )=1857.921 E(ELEC)=-33431.200 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=61.205 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-26103.140 grad(E)=3.923 E(BOND)=799.923 E(ANGL)=430.274 | | E(DIHE)=4069.543 E(IMPR)=110.773 E(VDW )=1855.028 E(ELEC)=-33434.110 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=61.097 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-26105.455 grad(E)=2.707 E(BOND)=800.121 E(ANGL)=431.224 | | E(DIHE)=4069.882 E(IMPR)=105.307 E(VDW )=1855.800 E(ELEC)=-33433.300 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=61.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-26124.000 grad(E)=2.006 E(BOND)=795.968 E(ANGL)=426.672 | | E(DIHE)=4069.512 E(IMPR)=102.135 E(VDW )=1853.636 E(ELEC)=-33437.135 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=61.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-26128.805 grad(E)=2.902 E(BOND)=795.842 E(ANGL)=424.662 | | E(DIHE)=4069.303 E(IMPR)=104.673 E(VDW )=1851.984 E(ELEC)=-33440.317 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=60.974 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-26147.246 grad(E)=3.387 E(BOND)=796.569 E(ANGL)=418.911 | | E(DIHE)=4069.340 E(IMPR)=105.697 E(VDW )=1848.191 E(ELEC)=-33450.755 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=60.732 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-26148.098 grad(E)=2.753 E(BOND)=795.631 E(ANGL)=419.380 | | E(DIHE)=4069.281 E(IMPR)=102.940 E(VDW )=1848.785 E(ELEC)=-33448.947 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=60.765 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-26164.866 grad(E)=2.440 E(BOND)=795.937 E(ANGL)=414.968 | | E(DIHE)=4069.494 E(IMPR)=102.646 E(VDW )=1845.747 E(ELEC)=-33458.444 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=60.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-26164.885 grad(E)=2.358 E(BOND)=795.803 E(ANGL)=415.031 | | E(DIHE)=4069.482 E(IMPR)=102.313 E(VDW )=1845.837 E(ELEC)=-33458.134 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=60.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-26182.733 grad(E)=1.698 E(BOND)=795.085 E(ANGL)=411.947 | | E(DIHE)=4068.917 E(IMPR)=99.357 E(VDW )=1843.485 E(ELEC)=-33466.106 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=60.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-26187.237 grad(E)=2.410 E(BOND)=797.844 E(ANGL)=411.300 | | E(DIHE)=4068.728 E(IMPR)=101.093 E(VDW )=1841.866 E(ELEC)=-33472.563 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=60.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-26209.635 grad(E)=2.611 E(BOND)=796.228 E(ANGL)=408.132 | | E(DIHE)=4068.442 E(IMPR)=102.888 E(VDW )=1839.223 E(ELEC)=-33488.350 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=59.949 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-26209.635 grad(E)=2.617 E(BOND)=796.239 E(ANGL)=408.136 | | E(DIHE)=4068.442 E(IMPR)=102.915 E(VDW )=1839.219 E(ELEC)=-33488.386 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=59.948 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-26216.091 grad(E)=4.475 E(BOND)=798.498 E(ANGL)=408.146 | | E(DIHE)=4068.530 E(IMPR)=111.812 E(VDW )=1838.605 E(ELEC)=-33505.253 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=59.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-26222.720 grad(E)=2.378 E(BOND)=795.851 E(ANGL)=407.247 | | E(DIHE)=4068.448 E(IMPR)=101.708 E(VDW )=1838.649 E(ELEC)=-33498.263 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=59.791 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-26235.654 grad(E)=1.708 E(BOND)=795.815 E(ANGL)=405.135 | | E(DIHE)=4068.336 E(IMPR)=99.753 E(VDW )=1838.582 E(ELEC)=-33507.011 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=59.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-26236.176 grad(E)=2.046 E(BOND)=796.604 E(ANGL)=405.003 | | E(DIHE)=4068.329 E(IMPR)=100.616 E(VDW )=1838.636 E(ELEC)=-33509.146 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=59.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-26242.680 grad(E)=2.401 E(BOND)=798.467 E(ANGL)=403.650 | | E(DIHE)=4068.288 E(IMPR)=101.400 E(VDW )=1838.774 E(ELEC)=-33517.131 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=59.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-26243.568 grad(E)=1.704 E(BOND)=797.552 E(ANGL)=403.735 | | E(DIHE)=4068.291 E(IMPR)=99.397 E(VDW )=1838.696 E(ELEC)=-33515.082 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=59.687 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-26251.402 grad(E)=1.223 E(BOND)=796.400 E(ANGL)=402.286 | | E(DIHE)=4068.311 E(IMPR)=97.966 E(VDW )=1838.668 E(ELEC)=-33518.776 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=59.709 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-26254.407 grad(E)=1.756 E(BOND)=796.764 E(ANGL)=401.686 | | E(DIHE)=4068.389 E(IMPR)=99.119 E(VDW )=1838.793 E(ELEC)=-33522.870 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=59.748 | | 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= 0.0003 ----------------------- | Etotal =-26265.688 grad(E)=2.027 E(BOND)=793.934 E(ANGL)=399.722 | | E(DIHE)=4068.489 E(IMPR)=99.206 E(VDW )=1840.064 E(ELEC)=-33530.829 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=59.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-26265.707 grad(E)=2.112 E(BOND)=793.927 E(ANGL)=399.717 | | E(DIHE)=4068.499 E(IMPR)=99.453 E(VDW )=1840.133 E(ELEC)=-33531.165 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=59.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-26273.086 grad(E)=2.399 E(BOND)=793.041 E(ANGL)=399.257 | | E(DIHE)=4068.147 E(IMPR)=101.114 E(VDW )=1841.921 E(ELEC)=-33540.476 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=59.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-26274.095 grad(E)=1.696 E(BOND)=792.722 E(ANGL)=399.052 | | E(DIHE)=4068.221 E(IMPR)=98.759 E(VDW )=1841.387 E(ELEC)=-33538.083 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=59.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-26281.327 grad(E)=1.091 E(BOND)=791.986 E(ANGL)=398.489 | | E(DIHE)=4068.134 E(IMPR)=97.375 E(VDW )=1842.159 E(ELEC)=-33543.331 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=59.748 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-26282.250 grad(E)=1.402 E(BOND)=792.481 E(ANGL)=398.659 | | E(DIHE)=4068.123 E(IMPR)=97.965 E(VDW )=1842.625 E(ELEC)=-33545.988 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=59.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-26288.147 grad(E)=1.428 E(BOND)=792.461 E(ANGL)=397.955 | | E(DIHE)=4067.954 E(IMPR)=98.062 E(VDW )=1843.690 E(ELEC)=-33551.982 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=59.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26288.167 grad(E)=1.514 E(BOND)=792.533 E(ANGL)=397.958 | | E(DIHE)=4067.946 E(IMPR)=98.281 E(VDW )=1843.763 E(ELEC)=-33552.354 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=59.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-26294.901 grad(E)=1.476 E(BOND)=792.256 E(ANGL)=396.889 | | E(DIHE)=4068.000 E(IMPR)=98.469 E(VDW )=1845.402 E(ELEC)=-33559.481 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=59.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-26295.032 grad(E)=1.696 E(BOND)=792.399 E(ANGL)=396.853 | | E(DIHE)=4068.015 E(IMPR)=99.084 E(VDW )=1845.689 E(ELEC)=-33560.619 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=59.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-26303.112 grad(E)=1.429 E(BOND)=792.831 E(ANGL)=396.244 | | E(DIHE)=4067.773 E(IMPR)=98.326 E(VDW )=1848.050 E(ELEC)=-33569.906 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=59.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-26303.373 grad(E)=1.697 E(BOND)=793.274 E(ANGL)=396.376 | | E(DIHE)=4067.735 E(IMPR)=98.942 E(VDW )=1848.607 E(ELEC)=-33571.892 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=59.494 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-26305.753 grad(E)=2.890 E(BOND)=795.249 E(ANGL)=396.597 | | E(DIHE)=4067.425 E(IMPR)=103.178 E(VDW )=1852.386 E(ELEC)=-33584.280 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=59.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-26308.237 grad(E)=1.530 E(BOND)=793.965 E(ANGL)=396.217 | | E(DIHE)=4067.541 E(IMPR)=98.802 E(VDW )=1850.737 E(ELEC)=-33579.130 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=59.460 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-26314.207 grad(E)=1.002 E(BOND)=793.949 E(ANGL)=395.538 | | E(DIHE)=4067.589 E(IMPR)=97.566 E(VDW )=1852.723 E(ELEC)=-33585.201 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=59.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-26316.279 grad(E)=1.285 E(BOND)=795.397 E(ANGL)=395.684 | | E(DIHE)=4067.679 E(IMPR)=97.791 E(VDW )=1854.921 E(ELEC)=-33591.431 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=59.391 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-26322.431 grad(E)=1.367 E(BOND)=794.897 E(ANGL)=394.008 | | E(DIHE)=4067.656 E(IMPR)=98.253 E(VDW )=1858.280 E(ELEC)=-33599.109 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=59.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-26322.477 grad(E)=1.492 E(BOND)=795.000 E(ANGL)=393.941 | | E(DIHE)=4067.663 E(IMPR)=98.555 E(VDW )=1858.616 E(ELEC)=-33599.834 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=59.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-26326.582 grad(E)=1.840 E(BOND)=795.639 E(ANGL)=393.116 | | E(DIHE)=4067.612 E(IMPR)=98.974 E(VDW )=1862.830 E(ELEC)=-33608.491 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=59.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-26327.111 grad(E)=1.322 E(BOND)=795.155 E(ANGL)=393.136 | | E(DIHE)=4067.618 E(IMPR)=97.876 E(VDW )=1861.728 E(ELEC)=-33606.313 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=59.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-26331.637 grad(E)=1.008 E(BOND)=795.006 E(ANGL)=392.541 | | E(DIHE)=4067.690 E(IMPR)=97.013 E(VDW )=1864.358 E(ELEC)=-33612.074 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=59.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-26331.924 grad(E)=1.263 E(BOND)=795.237 E(ANGL)=392.519 | | E(DIHE)=4067.732 E(IMPR)=97.391 E(VDW )=1865.240 E(ELEC)=-33613.932 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=59.690 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-26336.274 grad(E)=1.313 E(BOND)=795.336 E(ANGL)=391.995 | | E(DIHE)=4067.896 E(IMPR)=97.088 E(VDW )=1868.558 E(ELEC)=-33621.191 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=59.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-26336.275 grad(E)=1.300 E(BOND)=795.326 E(ANGL)=391.994 | | E(DIHE)=4067.894 E(IMPR)=97.066 E(VDW )=1868.524 E(ELEC)=-33621.121 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=59.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-26340.789 grad(E)=1.212 E(BOND)=795.068 E(ANGL)=391.204 | | E(DIHE)=4067.952 E(IMPR)=96.967 E(VDW )=1871.867 E(ELEC)=-33627.783 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=59.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-26340.795 grad(E)=1.258 E(BOND)=795.094 E(ANGL)=391.198 | | E(DIHE)=4067.956 E(IMPR)=97.064 E(VDW )=1872.002 E(ELEC)=-33628.042 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=59.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-26345.199 grad(E)=1.264 E(BOND)=794.323 E(ANGL)=390.047 | | E(DIHE)=4067.871 E(IMPR)=96.705 E(VDW )=1875.394 E(ELEC)=-33633.290 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=59.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-26345.206 grad(E)=1.318 E(BOND)=794.335 E(ANGL)=390.028 | | E(DIHE)=4067.870 E(IMPR)=96.784 E(VDW )=1875.545 E(ELEC)=-33633.516 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=59.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-26347.266 grad(E)=1.771 E(BOND)=793.926 E(ANGL)=388.984 | | E(DIHE)=4067.926 E(IMPR)=97.250 E(VDW )=1879.390 E(ELEC)=-33638.437 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=59.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-26348.083 grad(E)=1.061 E(BOND)=793.824 E(ANGL)=389.190 | | E(DIHE)=4067.895 E(IMPR)=96.005 E(VDW )=1878.022 E(ELEC)=-33636.729 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=59.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-26350.885 grad(E)=0.713 E(BOND)=793.179 E(ANGL)=388.431 | | E(DIHE)=4067.967 E(IMPR)=95.267 E(VDW )=1879.624 E(ELEC)=-33639.137 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=59.694 | | 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= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-26351.840 grad(E)=0.950 E(BOND)=793.159 E(ANGL)=388.058 | | E(DIHE)=4068.064 E(IMPR)=95.250 E(VDW )=1881.306 E(ELEC)=-33641.581 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=59.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-26354.637 grad(E)=1.209 E(BOND)=793.420 E(ANGL)=388.061 | | E(DIHE)=4068.096 E(IMPR)=95.227 E(VDW )=1883.804 E(ELEC)=-33647.238 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=59.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-26354.651 grad(E)=1.125 E(BOND)=793.359 E(ANGL)=388.035 | | E(DIHE)=4068.093 E(IMPR)=95.101 E(VDW )=1883.630 E(ELEC)=-33646.855 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=59.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-26357.867 grad(E)=0.870 E(BOND)=794.087 E(ANGL)=388.363 | | E(DIHE)=4067.825 E(IMPR)=94.668 E(VDW )=1885.688 E(ELEC)=-33652.532 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=59.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-26357.934 grad(E)=0.999 E(BOND)=794.331 E(ANGL)=388.495 | | E(DIHE)=4067.784 E(IMPR)=94.842 E(VDW )=1886.047 E(ELEC)=-33653.485 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=59.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-26361.069 grad(E)=0.927 E(BOND)=794.585 E(ANGL)=388.093 | | E(DIHE)=4067.862 E(IMPR)=94.596 E(VDW )=1887.768 E(ELEC)=-33658.050 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=59.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-26361.221 grad(E)=1.149 E(BOND)=794.821 E(ANGL)=388.101 | | E(DIHE)=4067.888 E(IMPR)=94.919 E(VDW )=1888.261 E(ELEC)=-33659.301 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=59.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-26363.717 grad(E)=1.187 E(BOND)=795.659 E(ANGL)=387.485 | | E(DIHE)=4068.089 E(IMPR)=94.650 E(VDW )=1890.440 E(ELEC)=-33664.304 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=60.077 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-26363.870 grad(E)=0.930 E(BOND)=795.360 E(ANGL)=387.521 | | E(DIHE)=4068.047 E(IMPR)=94.310 E(VDW )=1890.002 E(ELEC)=-33663.334 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=60.053 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-26366.297 grad(E)=0.690 E(BOND)=795.457 E(ANGL)=386.820 | | E(DIHE)=4068.011 E(IMPR)=94.028 E(VDW )=1891.063 E(ELEC)=-33666.010 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=60.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-26366.763 grad(E)=0.968 E(BOND)=795.845 E(ANGL)=386.535 | | E(DIHE)=4067.997 E(IMPR)=94.434 E(VDW )=1891.808 E(ELEC)=-33667.801 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=60.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-26368.612 grad(E)=1.496 E(BOND)=796.523 E(ANGL)=386.569 | | E(DIHE)=4068.038 E(IMPR)=95.248 E(VDW )=1893.569 E(ELEC)=-33673.028 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=60.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-26368.889 grad(E)=1.069 E(BOND)=796.211 E(ANGL)=386.475 | | E(DIHE)=4068.023 E(IMPR)=94.510 E(VDW )=1893.085 E(ELEC)=-33671.643 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=60.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-26371.390 grad(E)=0.765 E(BOND)=796.505 E(ANGL)=386.817 | | E(DIHE)=4068.155 E(IMPR)=93.896 E(VDW )=1894.508 E(ELEC)=-33675.697 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=60.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-26371.470 grad(E)=0.900 E(BOND)=796.669 E(ANGL)=386.954 | | E(DIHE)=4068.187 E(IMPR)=94.032 E(VDW )=1894.825 E(ELEC)=-33676.562 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=60.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-26373.827 grad(E)=0.688 E(BOND)=796.446 E(ANGL)=386.699 | | E(DIHE)=4068.277 E(IMPR)=93.550 E(VDW )=1896.297 E(ELEC)=-33679.593 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=60.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-26374.040 grad(E)=0.895 E(BOND)=796.552 E(ANGL)=386.717 | | E(DIHE)=4068.319 E(IMPR)=93.738 E(VDW )=1896.914 E(ELEC)=-33680.817 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=60.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-26375.840 grad(E)=1.190 E(BOND)=795.893 E(ANGL)=386.170 | | E(DIHE)=4068.285 E(IMPR)=94.290 E(VDW )=1899.203 E(ELEC)=-33684.428 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=60.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-26376.008 grad(E)=0.898 E(BOND)=795.938 E(ANGL)=386.224 | | E(DIHE)=4068.289 E(IMPR)=93.785 E(VDW )=1898.673 E(ELEC)=-33683.614 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=60.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-26378.470 grad(E)=0.667 E(BOND)=795.042 E(ANGL)=385.805 | | E(DIHE)=4068.340 E(IMPR)=93.420 E(VDW )=1900.501 E(ELEC)=-33686.340 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=60.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-26378.637 grad(E)=0.839 E(BOND)=794.933 E(ANGL)=385.778 | | E(DIHE)=4068.362 E(IMPR)=93.616 E(VDW )=1901.137 E(ELEC)=-33687.254 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=60.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-26380.256 grad(E)=1.190 E(BOND)=794.961 E(ANGL)=385.727 | | E(DIHE)=4068.163 E(IMPR)=94.380 E(VDW )=1903.467 E(ELEC)=-33691.590 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=60.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-26380.407 grad(E)=0.901 E(BOND)=794.854 E(ANGL)=385.676 | | E(DIHE)=4068.205 E(IMPR)=93.873 E(VDW )=1902.930 E(ELEC)=-33690.612 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=60.564 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-26382.264 grad(E)=0.684 E(BOND)=795.330 E(ANGL)=385.811 | | E(DIHE)=4068.135 E(IMPR)=93.601 E(VDW )=1904.856 E(ELEC)=-33694.557 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=60.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-26382.268 grad(E)=0.718 E(BOND)=795.377 E(ANGL)=385.832 | | E(DIHE)=4068.132 E(IMPR)=93.638 E(VDW )=1904.957 E(ELEC)=-33694.760 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=60.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-26383.987 grad(E)=0.548 E(BOND)=795.478 E(ANGL)=385.611 | | E(DIHE)=4068.124 E(IMPR)=93.330 E(VDW )=1906.324 E(ELEC)=-33697.481 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=60.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-26384.438 grad(E)=0.808 E(BOND)=795.866 E(ANGL)=385.611 | | E(DIHE)=4068.127 E(IMPR)=93.512 E(VDW )=1907.499 E(ELEC)=-33699.759 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=60.521 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-26385.707 grad(E)=1.339 E(BOND)=796.063 E(ANGL)=385.468 | | E(DIHE)=4067.989 E(IMPR)=94.443 E(VDW )=1910.306 E(ELEC)=-33704.739 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=60.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-26385.972 grad(E)=0.917 E(BOND)=795.903 E(ANGL)=385.440 | | E(DIHE)=4068.025 E(IMPR)=93.730 E(VDW )=1909.469 E(ELEC)=-33703.281 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=60.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-26387.787 grad(E)=0.674 E(BOND)=795.899 E(ANGL)=385.323 | | E(DIHE)=4067.893 E(IMPR)=93.637 E(VDW )=1911.660 E(ELEC)=-33706.882 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=60.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-26387.851 grad(E)=0.800 E(BOND)=795.978 E(ANGL)=385.349 | | E(DIHE)=4067.867 E(IMPR)=93.813 E(VDW )=1912.164 E(ELEC)=-33707.693 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=60.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-26389.562 grad(E)=0.656 E(BOND)=796.288 E(ANGL)=385.199 | | E(DIHE)=4067.829 E(IMPR)=93.643 E(VDW )=1914.331 E(ELEC)=-33711.471 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=60.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-26389.630 grad(E)=0.792 E(BOND)=796.439 E(ANGL)=385.213 | | E(DIHE)=4067.823 E(IMPR)=93.809 E(VDW )=1914.868 E(ELEC)=-33712.388 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=60.564 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-26391.212 grad(E)=0.802 E(BOND)=797.134 E(ANGL)=385.125 | | E(DIHE)=4067.933 E(IMPR)=93.816 E(VDW )=1917.627 E(ELEC)=-33717.516 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=60.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-26391.226 grad(E)=0.730 E(BOND)=797.042 E(ANGL)=385.112 | | E(DIHE)=4067.922 E(IMPR)=93.725 E(VDW )=1917.387 E(ELEC)=-33717.079 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=60.564 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-26392.905 grad(E)=0.538 E(BOND)=797.257 E(ANGL)=384.937 | | E(DIHE)=4067.739 E(IMPR)=93.533 E(VDW )=1919.635 E(ELEC)=-33720.756 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=60.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-26393.007 grad(E)=0.668 E(BOND)=797.448 E(ANGL)=384.952 | | E(DIHE)=4067.687 E(IMPR)=93.679 E(VDW )=1920.350 E(ELEC)=-33721.904 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=60.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-26394.624 grad(E)=0.794 E(BOND)=797.246 E(ANGL)=384.927 | | E(DIHE)=4067.595 E(IMPR)=93.457 E(VDW )=1922.877 E(ELEC)=-33725.433 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=60.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-26394.636 grad(E)=0.868 E(BOND)=797.264 E(ANGL)=384.948 | | E(DIHE)=4067.587 E(IMPR)=93.510 E(VDW )=1923.122 E(ELEC)=-33725.769 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=60.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-26396.039 grad(E)=0.820 E(BOND)=797.376 E(ANGL)=385.054 | | E(DIHE)=4067.561 E(IMPR)=93.238 E(VDW )=1925.946 E(ELEC)=-33729.870 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=60.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-26396.066 grad(E)=0.712 E(BOND)=797.326 E(ANGL)=385.017 | | E(DIHE)=4067.563 E(IMPR)=93.141 E(VDW )=1925.596 E(ELEC)=-33729.370 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=60.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-26397.545 grad(E)=0.515 E(BOND)=797.235 E(ANGL)=384.881 | | E(DIHE)=4067.576 E(IMPR)=92.816 E(VDW )=1927.377 E(ELEC)=-33732.139 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=60.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-26398.149 grad(E)=0.743 E(BOND)=797.517 E(ANGL)=384.968 | | E(DIHE)=4067.604 E(IMPR)=92.844 E(VDW )=1929.494 E(ELEC)=-33735.358 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=60.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-26398.574 grad(E)=1.496 E(BOND)=797.694 E(ANGL)=385.023 | | E(DIHE)=4067.480 E(IMPR)=93.920 E(VDW )=1933.527 E(ELEC)=-33741.143 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=60.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-26399.309 grad(E)=0.765 E(BOND)=797.479 E(ANGL)=384.909 | | E(DIHE)=4067.530 E(IMPR)=92.779 E(VDW )=1931.722 E(ELEC)=-33738.584 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=60.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-26400.666 grad(E)=0.601 E(BOND)=797.323 E(ANGL)=384.717 | | E(DIHE)=4067.518 E(IMPR)=92.786 E(VDW )=1934.003 E(ELEC)=-33741.880 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=60.685 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-26400.707 grad(E)=0.707 E(BOND)=797.354 E(ANGL)=384.715 | | E(DIHE)=4067.518 E(IMPR)=92.913 E(VDW )=1934.478 E(ELEC)=-33742.557 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=60.695 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-26401.902 grad(E)=0.684 E(BOND)=797.366 E(ANGL)=384.371 | | E(DIHE)=4067.816 E(IMPR)=92.847 E(VDW )=1936.825 E(ELEC)=-33745.953 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=60.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-26401.902 grad(E)=0.683 E(BOND)=797.365 E(ANGL)=384.371 | | E(DIHE)=4067.815 E(IMPR)=92.845 E(VDW )=1936.820 E(ELEC)=-33745.947 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=60.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-26403.240 grad(E)=0.566 E(BOND)=797.519 E(ANGL)=383.790 | | E(DIHE)=4068.086 E(IMPR)=92.696 E(VDW )=1939.005 E(ELEC)=-33749.137 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=60.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-26403.295 grad(E)=0.686 E(BOND)=797.624 E(ANGL)=383.689 | | E(DIHE)=4068.156 E(IMPR)=92.813 E(VDW )=1939.554 E(ELEC)=-33749.929 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=60.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-26404.901 grad(E)=0.540 E(BOND)=798.334 E(ANGL)=383.320 | | E(DIHE)=4068.145 E(IMPR)=92.914 E(VDW )=1942.302 E(ELEC)=-33754.792 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=60.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-26404.940 grad(E)=0.626 E(BOND)=798.538 E(ANGL)=383.297 | | E(DIHE)=4068.148 E(IMPR)=93.050 E(VDW )=1942.807 E(ELEC)=-33755.673 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=60.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-26406.345 grad(E)=0.735 E(BOND)=799.063 E(ANGL)=383.456 | | E(DIHE)=4068.158 E(IMPR)=93.155 E(VDW )=1945.555 E(ELEC)=-33760.684 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=60.766 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26406.346 grad(E)=0.753 E(BOND)=799.085 E(ANGL)=383.466 | | E(DIHE)=4068.158 E(IMPR)=93.174 E(VDW )=1945.623 E(ELEC)=-33760.805 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=60.766 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-26407.346 grad(E)=0.860 E(BOND)=799.662 E(ANGL)=383.628 | | E(DIHE)=4068.223 E(IMPR)=93.316 E(VDW )=1948.397 E(ELEC)=-33765.533 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=60.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-26407.437 grad(E)=0.647 E(BOND)=799.477 E(ANGL)=383.554 | | E(DIHE)=4068.207 E(IMPR)=93.076 E(VDW )=1947.771 E(ELEC)=-33764.479 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=60.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-26408.557 grad(E)=0.500 E(BOND)=799.379 E(ANGL)=383.294 | | E(DIHE)=4068.171 E(IMPR)=93.143 E(VDW )=1949.257 E(ELEC)=-33766.716 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=60.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-26408.758 grad(E)=0.708 E(BOND)=799.458 E(ANGL)=383.222 | | E(DIHE)=4068.152 E(IMPR)=93.440 E(VDW )=1950.218 E(ELEC)=-33768.143 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=60.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-26409.595 grad(E)=0.885 E(BOND)=799.692 E(ANGL)=383.078 | | E(DIHE)=4068.091 E(IMPR)=93.773 E(VDW )=1952.517 E(ELEC)=-33771.647 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=60.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-26409.725 grad(E)=0.619 E(BOND)=799.566 E(ANGL)=383.075 | | E(DIHE)=4068.105 E(IMPR)=93.446 E(VDW )=1951.895 E(ELEC)=-33770.709 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=60.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-26410.763 grad(E)=0.494 E(BOND)=799.599 E(ANGL)=383.031 | | E(DIHE)=4068.106 E(IMPR)=93.346 E(VDW )=1953.075 E(ELEC)=-33772.874 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=60.896 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-26410.964 grad(E)=0.714 E(BOND)=799.753 E(ANGL)=383.078 | | E(DIHE)=4068.112 E(IMPR)=93.541 E(VDW )=1953.879 E(ELEC)=-33774.325 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=60.924 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-26412.009 grad(E)=0.761 E(BOND)=800.113 E(ANGL)=383.356 | | E(DIHE)=4068.061 E(IMPR)=93.662 E(VDW )=1955.777 E(ELEC)=-33778.108 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=60.996 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26412.035 grad(E)=0.651 E(BOND)=800.033 E(ANGL)=383.298 | | E(DIHE)=4068.067 E(IMPR)=93.536 E(VDW )=1955.517 E(ELEC)=-33777.598 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=60.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-26413.238 grad(E)=0.457 E(BOND)=799.998 E(ANGL)=383.432 | | E(DIHE)=4068.037 E(IMPR)=93.349 E(VDW )=1956.905 E(ELEC)=-33780.128 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=61.044 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-26413.413 grad(E)=0.611 E(BOND)=800.108 E(ANGL)=383.590 | | E(DIHE)=4068.026 E(IMPR)=93.493 E(VDW )=1957.684 E(ELEC)=-33781.520 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=61.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-26414.673 grad(E)=0.584 E(BOND)=799.849 E(ANGL)=383.700 | | E(DIHE)=4068.015 E(IMPR)=93.311 E(VDW )=1959.469 E(ELEC)=-33784.277 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=61.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26414.675 grad(E)=0.605 E(BOND)=799.851 E(ANGL)=383.712 | | E(DIHE)=4068.015 E(IMPR)=93.327 E(VDW )=1959.536 E(ELEC)=-33784.379 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=61.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-26415.501 grad(E)=0.868 E(BOND)=799.609 E(ANGL)=383.567 | | E(DIHE)=4068.040 E(IMPR)=93.846 E(VDW )=1961.247 E(ELEC)=-33787.067 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=61.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-26415.604 grad(E)=0.633 E(BOND)=799.609 E(ANGL)=383.565 | | E(DIHE)=4068.032 E(IMPR)=93.517 E(VDW )=1960.814 E(ELEC)=-33786.399 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=61.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-26416.609 grad(E)=0.518 E(BOND)=799.646 E(ANGL)=383.532 | | E(DIHE)=4068.155 E(IMPR)=93.478 E(VDW )=1962.027 E(ELEC)=-33788.655 | | E(HARM)=0.000 E(CDIH)=4.064 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26416.615 grad(E)=0.561 E(BOND)=799.671 E(ANGL)=383.542 | | E(DIHE)=4068.167 E(IMPR)=93.519 E(VDW )=1962.137 E(ELEC)=-33788.856 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=61.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-26417.477 grad(E)=0.605 E(BOND)=799.891 E(ANGL)=383.821 | | E(DIHE)=4068.206 E(IMPR)=93.472 E(VDW )=1963.175 E(ELEC)=-33791.155 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=61.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26417.482 grad(E)=0.657 E(BOND)=799.924 E(ANGL)=383.855 | | E(DIHE)=4068.210 E(IMPR)=93.514 E(VDW )=1963.268 E(ELEC)=-33791.358 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=61.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-26418.457 grad(E)=0.501 E(BOND)=800.379 E(ANGL)=384.183 | | E(DIHE)=4068.081 E(IMPR)=93.453 E(VDW )=1964.368 E(ELEC)=-33793.938 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=60.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26418.472 grad(E)=0.564 E(BOND)=800.473 E(ANGL)=384.249 | | E(DIHE)=4068.063 E(IMPR)=93.512 E(VDW )=1964.526 E(ELEC)=-33794.302 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=60.956 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-26419.335 grad(E)=0.554 E(BOND)=800.715 E(ANGL)=384.136 | | E(DIHE)=4067.999 E(IMPR)=93.453 E(VDW )=1965.471 E(ELEC)=-33796.098 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=60.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26419.367 grad(E)=0.669 E(BOND)=800.806 E(ANGL)=384.132 | | E(DIHE)=4067.985 E(IMPR)=93.544 E(VDW )=1965.693 E(ELEC)=-33796.512 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=60.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-26420.269 grad(E)=0.520 E(BOND)=801.069 E(ANGL)=383.862 | | E(DIHE)=4068.047 E(IMPR)=93.236 E(VDW )=1966.871 E(ELEC)=-33798.370 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=60.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26420.269 grad(E)=0.524 E(BOND)=801.073 E(ANGL)=383.861 | | E(DIHE)=4068.047 E(IMPR)=93.237 E(VDW )=1966.880 E(ELEC)=-33798.384 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=60.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-26421.107 grad(E)=0.376 E(BOND)=801.047 E(ANGL)=383.639 | | E(DIHE)=4068.046 E(IMPR)=93.143 E(VDW )=1967.628 E(ELEC)=-33799.632 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=60.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-26421.428 grad(E)=0.536 E(BOND)=801.206 E(ANGL)=383.509 | | E(DIHE)=4068.052 E(IMPR)=93.308 E(VDW )=1968.474 E(ELEC)=-33801.011 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=60.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-26422.344 grad(E)=0.707 E(BOND)=801.640 E(ANGL)=383.669 | | E(DIHE)=4068.048 E(IMPR)=93.493 E(VDW )=1970.112 E(ELEC)=-33804.267 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=60.933 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-26422.386 grad(E)=0.577 E(BOND)=801.516 E(ANGL)=383.609 | | E(DIHE)=4068.046 E(IMPR)=93.350 E(VDW )=1969.823 E(ELEC)=-33803.704 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=60.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-26423.188 grad(E)=0.638 E(BOND)=801.786 E(ANGL)=383.641 | | E(DIHE)=4067.958 E(IMPR)=93.678 E(VDW )=1971.160 E(ELEC)=-33806.405 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=60.964 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26423.210 grad(E)=0.543 E(BOND)=801.719 E(ANGL)=383.619 | | E(DIHE)=4067.970 E(IMPR)=93.550 E(VDW )=1970.971 E(ELEC)=-33806.027 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=60.958 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-26424.051 grad(E)=0.474 E(BOND)=801.538 E(ANGL)=383.344 | | E(DIHE)=4068.063 E(IMPR)=93.547 E(VDW )=1971.986 E(ELEC)=-33807.651 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=61.000 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26424.072 grad(E)=0.553 E(BOND)=801.538 E(ANGL)=383.314 | | E(DIHE)=4068.082 E(IMPR)=93.621 E(VDW )=1972.178 E(ELEC)=-33807.953 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=61.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-26424.767 grad(E)=0.710 E(BOND)=801.106 E(ANGL)=382.992 | | E(DIHE)=4068.262 E(IMPR)=93.751 E(VDW )=1973.289 E(ELEC)=-33809.471 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=61.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26424.794 grad(E)=0.588 E(BOND)=801.150 E(ANGL)=383.027 | | E(DIHE)=4068.232 E(IMPR)=93.638 E(VDW )=1973.106 E(ELEC)=-33809.226 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=61.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-26425.611 grad(E)=0.447 E(BOND)=800.840 E(ANGL)=382.858 | | E(DIHE)=4068.439 E(IMPR)=93.514 E(VDW )=1973.919 E(ELEC)=-33810.489 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=61.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-26425.625 grad(E)=0.507 E(BOND)=800.818 E(ANGL)=382.848 | | E(DIHE)=4068.471 E(IMPR)=93.558 E(VDW )=1974.044 E(ELEC)=-33810.680 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=61.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-26426.379 grad(E)=0.484 E(BOND)=800.859 E(ANGL)=382.757 | | E(DIHE)=4068.630 E(IMPR)=93.503 E(VDW )=1974.686 E(ELEC)=-33812.033 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=61.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-26426.420 grad(E)=0.608 E(BOND)=800.914 E(ANGL)=382.758 | | E(DIHE)=4068.679 E(IMPR)=93.587 E(VDW )=1974.878 E(ELEC)=-33812.428 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=61.074 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-26427.038 grad(E)=0.597 E(BOND)=801.269 E(ANGL)=382.658 | | E(DIHE)=4068.806 E(IMPR)=93.707 E(VDW )=1975.625 E(ELEC)=-33814.224 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=61.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26427.071 grad(E)=0.476 E(BOND)=801.178 E(ANGL)=382.660 | | E(DIHE)=4068.782 E(IMPR)=93.587 E(VDW )=1975.486 E(ELEC)=-33813.898 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=61.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-26427.694 grad(E)=0.336 E(BOND)=801.180 E(ANGL)=382.503 | | E(DIHE)=4068.809 E(IMPR)=93.494 E(VDW )=1975.805 E(ELEC)=-33814.675 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=61.004 | | 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= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-26427.992 grad(E)=0.460 E(BOND)=801.371 E(ANGL)=382.407 | | E(DIHE)=4068.851 E(IMPR)=93.561 E(VDW )=1976.235 E(ELEC)=-33815.693 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=60.964 | | 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= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-26428.691 grad(E)=0.643 E(BOND)=801.347 E(ANGL)=382.409 | | E(DIHE)=4068.732 E(IMPR)=93.781 E(VDW )=1976.753 E(ELEC)=-33816.948 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=60.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-26428.717 grad(E)=0.536 E(BOND)=801.320 E(ANGL)=382.389 | | E(DIHE)=4068.750 E(IMPR)=93.667 E(VDW )=1976.668 E(ELEC)=-33816.751 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=60.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-26429.458 grad(E)=0.456 E(BOND)=801.472 E(ANGL)=382.549 | | E(DIHE)=4068.781 E(IMPR)=93.569 E(VDW )=1977.075 E(ELEC)=-33818.007 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=60.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-26429.458 grad(E)=0.466 E(BOND)=801.480 E(ANGL)=382.555 | | E(DIHE)=4068.781 E(IMPR)=93.576 E(VDW )=1977.085 E(ELEC)=-33818.034 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=60.858 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-26430.146 grad(E)=0.417 E(BOND)=801.688 E(ANGL)=382.652 | | E(DIHE)=4068.686 E(IMPR)=93.644 E(VDW )=1977.369 E(ELEC)=-33819.216 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=60.813 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-26430.182 grad(E)=0.519 E(BOND)=801.786 E(ANGL)=382.703 | | E(DIHE)=4068.660 E(IMPR)=93.754 E(VDW )=1977.453 E(ELEC)=-33819.550 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=60.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-26430.786 grad(E)=0.638 E(BOND)=802.153 E(ANGL)=382.982 | | E(DIHE)=4068.570 E(IMPR)=93.716 E(VDW )=1977.849 E(ELEC)=-33821.063 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=60.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-26430.803 grad(E)=0.544 E(BOND)=802.080 E(ANGL)=382.929 | | E(DIHE)=4068.582 E(IMPR)=93.658 E(VDW )=1977.792 E(ELEC)=-33820.850 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=60.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-26431.433 grad(E)=0.452 E(BOND)=802.165 E(ANGL)=383.085 | | E(DIHE)=4068.581 E(IMPR)=93.480 E(VDW )=1978.084 E(ELEC)=-33821.835 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=60.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-26431.434 grad(E)=0.458 E(BOND)=802.168 E(ANGL)=383.089 | | E(DIHE)=4068.581 E(IMPR)=93.483 E(VDW )=1978.088 E(ELEC)=-33821.849 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=60.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-26432.045 grad(E)=0.369 E(BOND)=801.869 E(ANGL)=383.012 | | E(DIHE)=4068.547 E(IMPR)=93.419 E(VDW )=1978.279 E(ELEC)=-33822.125 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=60.695 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-26432.139 grad(E)=0.518 E(BOND)=801.776 E(ANGL)=383.014 | | E(DIHE)=4068.530 E(IMPR)=93.502 E(VDW )=1978.394 E(ELEC)=-33822.281 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=60.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-26432.551 grad(E)=0.685 E(BOND)=801.557 E(ANGL)=382.959 | | E(DIHE)=4068.464 E(IMPR)=93.689 E(VDW )=1978.716 E(ELEC)=-33822.790 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=60.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-26432.637 grad(E)=0.459 E(BOND)=801.588 E(ANGL)=382.955 | | E(DIHE)=4068.482 E(IMPR)=93.486 E(VDW )=1978.618 E(ELEC)=-33822.642 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=60.648 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-26433.226 grad(E)=0.319 E(BOND)=801.512 E(ANGL)=382.909 | | E(DIHE)=4068.448 E(IMPR)=93.467 E(VDW )=1978.813 E(ELEC)=-33823.240 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=60.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-26433.422 grad(E)=0.443 E(BOND)=801.576 E(ANGL)=382.950 | | E(DIHE)=4068.418 E(IMPR)=93.591 E(VDW )=1979.016 E(ELEC)=-33823.836 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=60.581 | | 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 1056417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-26433.872 grad(E)=0.689 E(BOND)=801.643 E(ANGL)=383.373 | | E(DIHE)=4068.407 E(IMPR)=93.814 E(VDW )=1979.354 E(ELEC)=-33825.259 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=60.499 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-26433.950 grad(E)=0.483 E(BOND)=801.589 E(ANGL)=383.233 | | E(DIHE)=4068.409 E(IMPR)=93.615 E(VDW )=1979.258 E(ELEC)=-33824.866 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=60.521 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-26434.600 grad(E)=0.341 E(BOND)=801.512 E(ANGL)=383.539 | | E(DIHE)=4068.383 E(IMPR)=93.518 E(VDW )=1979.459 E(ELEC)=-33825.730 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=60.460 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-26434.638 grad(E)=0.419 E(BOND)=801.538 E(ANGL)=383.663 | | E(DIHE)=4068.376 E(IMPR)=93.561 E(VDW )=1979.524 E(ELEC)=-33825.991 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=60.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-26435.207 grad(E)=0.433 E(BOND)=801.341 E(ANGL)=383.534 | | E(DIHE)=4068.297 E(IMPR)=93.686 E(VDW )=1979.643 E(ELEC)=-33826.333 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=60.403 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-26435.213 grad(E)=0.477 E(BOND)=801.333 E(ANGL)=383.528 | | E(DIHE)=4068.289 E(IMPR)=93.731 E(VDW )=1979.657 E(ELEC)=-33826.369 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=60.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-26435.647 grad(E)=0.572 E(BOND)=801.301 E(ANGL)=383.286 | | E(DIHE)=4068.223 E(IMPR)=93.881 E(VDW )=1979.739 E(ELEC)=-33826.682 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=60.374 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-26435.675 grad(E)=0.450 E(BOND)=801.284 E(ANGL)=383.319 | | E(DIHE)=4068.235 E(IMPR)=93.780 E(VDW )=1979.722 E(ELEC)=-33826.622 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=60.378 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-26436.197 grad(E)=0.343 E(BOND)=801.311 E(ANGL)=383.240 | | E(DIHE)=4068.244 E(IMPR)=93.640 E(VDW )=1979.727 E(ELEC)=-33826.984 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=60.368 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-26436.236 grad(E)=0.437 E(BOND)=801.355 E(ANGL)=383.234 | | E(DIHE)=4068.249 E(IMPR)=93.674 E(VDW )=1979.732 E(ELEC)=-33827.112 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=60.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-26436.724 grad(E)=0.520 E(BOND)=801.529 E(ANGL)=383.337 | | E(DIHE)=4068.229 E(IMPR)=93.699 E(VDW )=1979.758 E(ELEC)=-33827.884 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=60.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-26436.726 grad(E)=0.485 E(BOND)=801.510 E(ANGL)=383.325 | | E(DIHE)=4068.231 E(IMPR)=93.676 E(VDW )=1979.755 E(ELEC)=-33827.832 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=60.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-26437.221 grad(E)=0.395 E(BOND)=801.794 E(ANGL)=383.402 | | E(DIHE)=4068.142 E(IMPR)=93.717 E(VDW )=1979.725 E(ELEC)=-33828.554 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=60.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-26437.221 grad(E)=0.398 E(BOND)=801.798 E(ANGL)=383.404 | | E(DIHE)=4068.141 E(IMPR)=93.720 E(VDW )=1979.725 E(ELEC)=-33828.560 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=60.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-26437.696 grad(E)=0.310 E(BOND)=801.903 E(ANGL)=383.357 | | E(DIHE)=4068.085 E(IMPR)=93.658 E(VDW )=1979.622 E(ELEC)=-33828.841 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=60.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-26437.795 grad(E)=0.449 E(BOND)=802.046 E(ANGL)=383.364 | | E(DIHE)=4068.047 E(IMPR)=93.731 E(VDW )=1979.553 E(ELEC)=-33829.039 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=60.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-26438.247 grad(E)=0.495 E(BOND)=802.144 E(ANGL)=383.360 | | E(DIHE)=4068.116 E(IMPR)=93.624 E(VDW )=1979.335 E(ELEC)=-33829.356 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=60.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-26438.268 grad(E)=0.401 E(BOND)=802.107 E(ANGL)=383.348 | | E(DIHE)=4068.103 E(IMPR)=93.578 E(VDW )=1979.372 E(ELEC)=-33829.302 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=60.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-26438.802 grad(E)=0.280 E(BOND)=801.884 E(ANGL)=383.358 | | E(DIHE)=4068.133 E(IMPR)=93.410 E(VDW )=1979.239 E(ELEC)=-33829.371 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=60.295 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-26438.909 grad(E)=0.384 E(BOND)=801.816 E(ANGL)=383.420 | | E(DIHE)=4068.156 E(IMPR)=93.398 E(VDW )=1979.153 E(ELEC)=-33829.417 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=60.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-26439.343 grad(E)=0.610 E(BOND)=801.784 E(ANGL)=383.592 | | E(DIHE)=4068.130 E(IMPR)=93.511 E(VDW )=1978.874 E(ELEC)=-33829.674 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=60.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-26439.375 grad(E)=0.476 E(BOND)=801.764 E(ANGL)=383.540 | | E(DIHE)=4068.134 E(IMPR)=93.414 E(VDW )=1978.930 E(ELEC)=-33829.621 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=60.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-26439.793 grad(E)=0.431 E(BOND)=801.868 E(ANGL)=383.598 | | E(DIHE)=4068.170 E(IMPR)=93.276 E(VDW )=1978.734 E(ELEC)=-33829.809 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=60.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-26439.798 grad(E)=0.389 E(BOND)=801.849 E(ANGL)=383.587 | | E(DIHE)=4068.167 E(IMPR)=93.262 E(VDW )=1978.752 E(ELEC)=-33829.792 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=60.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-26440.189 grad(E)=0.303 E(BOND)=801.810 E(ANGL)=383.412 | | E(DIHE)=4068.198 E(IMPR)=93.148 E(VDW )=1978.629 E(ELEC)=-33829.786 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=60.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-26440.258 grad(E)=0.429 E(BOND)=801.829 E(ANGL)=383.330 | | E(DIHE)=4068.220 E(IMPR)=93.175 E(VDW )=1978.554 E(ELEC)=-33829.781 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=60.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.017, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.054 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.214 E(NOE)= 2.284 ========== spectrum 1 restraint 768 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 71 GLN HB1 71 GLN HB2 R= 4.206 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.216 E(NOE)= 2.335 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.061 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.221 E(NOE)= 2.442 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 3 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 3 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.240 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.054 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.214 E(NOE)= 2.284 ========== spectrum 1 restraint 412 ========== set-i-atoms 30 GLN HA set-j-atoms 33 GLU HG1 R= 5.241 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.634 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.134 E(NOE)= 0.901 ========== spectrum 1 restraint 768 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 71 GLN HB1 71 GLN HB2 R= 4.206 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.216 E(NOE)= 2.335 ========== spectrum 1 restraint 938 ========== set-i-atoms 13 PHE HE1 13 PHE HE2 set-j-atoms 14 ARG HD1 14 ARG HD2 R= 5.580 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.201 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 961 ========== set-i-atoms 39 LEU HG set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.890 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.100 E(NOE)= 0.500 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.162 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.323 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.622 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 1453 ========== set-i-atoms 80 GLU HN set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 5.656 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.186 E(NOE)= 1.737 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.375 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.145 E(NOE)= 1.047 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.668 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.168 E(NOE)= 1.416 ========== spectrum 1 restraint 1538 ========== set-i-atoms 58 PHE HE1 58 PHE HE2 set-j-atoms 324 PRO HG1 R= 4.804 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.483 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.143 E(NOE)= 1.022 ========== spectrum 1 restraint 1613 ========== set-i-atoms 17 HIS HD2 set-j-atoms 19 GLU HB2 R= 5.307 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.147 E(NOE)= 1.074 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.685 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.175 E(NOE)= 1.532 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.088 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.138 E(NOE)= 0.954 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.061 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.221 E(NOE)= 2.442 ========== spectrum 1 restraint 2070 ========== set-i-atoms 333 GLU HG2 set-j-atoms 337 GLN HE22 R= 5.324 NOE= 0.00 (- 0.00/+ 5.20) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 2138 ========== set-i-atoms 50 LEU HG set-j-atoms 341 PRO HD2 R= 4.564 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 2406 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 371 GLN HB1 371 GLN HB2 R= 4.139 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.149 E(NOE)= 1.112 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.197 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 2642 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 374 ARG HG1 374 ARG HG2 R= 4.626 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.368 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.158 E(NOE)= 1.255 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.615 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.334 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 3172 ========== set-i-atoms 314 ARG HE set-j-atoms 338 TRP HH2 R= 5.417 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 3176 ========== set-i-atoms 24 PRO HG1 set-j-atoms 358 PHE HE1 358 PHE HE2 R= 4.799 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.119 E(NOE)= 0.710 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.295 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.165 E(NOE)= 1.369 ========== spectrum 1 restraint 3259 ========== set-i-atoms 317 HIS HD2 set-j-atoms 319 GLU HB2 R= 5.303 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 3278 ========== set-i-atoms 36 ARG HN set-j-atoms 350 LEU HB1 350 LEU HB2 R= 5.115 NOE= 0.00 (- 0.00/+ 5.01) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.092 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.142 E(NOE)= 1.006 ========== spectrum 1 restraint 3391 ========== set-i-atoms 24 PRO HD1 set-j-atoms 25 GLN HE21 25 GLN HE22 R= 5.520 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.180 E(NOE)= 1.618 ========== spectrum 1 restraint 3830 ========== set-i-atoms 325 GLN HG1 325 GLN HG2 set-j-atoms 326 GLU HN R= 4.489 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 3877 ========== set-i-atoms 337 GLN HG1 337 GLN HG2 set-j-atoms 340 ARG HG1 340 ARG HG2 R= 5.242 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.112 E(NOE)= 0.624 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 37 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 37 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.172198E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.510 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.509593 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 N | 11 CA ) 1.407 1.458 -0.051 0.652 250.000 ( 19 N | 19 CA ) 1.403 1.458 -0.055 0.747 250.000 ( 18 C | 19 N ) 1.278 1.329 -0.051 0.658 250.000 ( 25 N | 25 CA ) 1.402 1.458 -0.056 0.787 250.000 ( 311 N | 311 CA ) 1.406 1.458 -0.052 0.668 250.000 ( 318 C | 319 N ) 1.279 1.329 -0.050 0.627 250.000 ( 325 CD | 325 NE2 ) 1.276 1.328 -0.052 0.677 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177313E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 N | 7 CA | 7 HA ) 101.875 108.051 -6.175 0.581 50.000 ( 7 N | 7 CA | 7 CB ) 117.258 110.476 6.782 3.503 250.000 ( 7 HA | 7 CA | 7 C ) 103.271 108.991 -5.720 0.498 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 113.577 120.002 -6.424 0.629 50.000 ( 10 CZ | 10 NH2 | 10 HH21) 125.689 119.999 5.689 0.493 50.000 ( 10 HH21| 10 NH2 | 10 HH22) 111.601 120.002 -8.401 1.075 50.000 ( 11 HN | 11 N | 11 CA ) 113.432 119.237 -5.805 0.513 50.000 ( 11 CB | 11 CG | 11 HG ) 100.817 109.249 -8.432 1.083 50.000 ( 12 HH21| 12 NH2 | 12 HH22) 114.950 120.002 -5.051 0.389 50.000 ( 17 CD2 | 17 NE2 | 17 HE2 ) 120.464 125.505 -5.042 0.387 50.000 ( 49 CG | 49 SD | 49 CE ) 95.049 100.899 -5.850 2.606 250.000 ( 84 CB | 84 CA | 84 C ) 104.577 110.109 -5.532 2.331 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.028 120.002 -5.974 0.544 50.000 ( 89 HH21| 89 NH2 | 89 HH22) 114.792 120.002 -5.209 0.413 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 111.968 120.002 -8.034 0.983 50.000 ( 311 HN | 311 N | 311 CA ) 112.672 119.237 -6.565 0.656 50.000 ( 311 CB | 311 CG | 311 HG ) 101.441 109.249 -7.808 0.929 50.000 ( 314 CD | 314 NE | 314 HE ) 111.676 118.099 -6.423 0.628 50.000 ( 315 CB | 315 SG | 315 HG ) 102.800 107.977 -5.177 0.408 50.000 ( 317 CD2 | 317 NE2 | 317 HE2 ) 119.544 125.505 -5.962 0.541 50.000 ( 325 CA | 325 CB | 325 CG ) 119.177 114.059 5.118 1.995 250.000 ( 325 HB2 | 325 CB | 325 CG ) 103.293 108.724 -5.431 0.449 50.000 ( 325 CB | 325 CG | 325 CD ) 117.737 112.594 5.143 2.014 250.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.441 120.002 -5.561 0.471 50.000 ( 332 HH21| 332 NH2 | 332 HH22) 113.896 120.002 -6.105 0.568 50.000 ( 336 CB | 336 CA | 336 C ) 115.321 110.109 5.212 2.069 250.000 ( 339 CG | 339 CD1 | 339 HD12) 104.274 109.473 -5.199 0.412 50.000 ( 349 CG | 349 SD | 349 CE ) 95.745 100.899 -5.154 2.023 250.000 ( 369 HH11| 369 NH1 | 369 HH12) 114.798 120.002 -5.204 0.412 50.000 ( 384 N | 384 CA | 384 HA ) 101.773 108.051 -6.277 0.600 50.000 ( 384 N | 384 CA | 384 CB ) 115.488 110.476 5.012 1.913 250.000 ( 390 HH21| 390 NH2 | 390 HH22) 114.980 120.002 -5.022 0.384 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 32 RMS deviation= 1.162 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.16241 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 32.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.800 180.000 -6.200 1.171 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 173.726 180.000 6.274 1.199 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 174.856 180.000 5.144 0.806 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 172.490 180.000 7.510 1.718 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -173.663 180.000 -6.337 1.223 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.204 180.000 6.796 1.407 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.344 180.000 6.656 1.349 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.628 180.000 -5.372 0.879 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.153 180.000 5.847 1.041 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -174.902 180.000 -5.098 0.792 100.000 0 ( 313 CA | 313 C | 314 N | 314 CA ) -172.756 180.000 -7.244 1.599 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 172.620 180.000 7.380 1.659 100.000 0 ( 331 CA | 331 C | 332 N | 332 CA ) -172.207 180.000 -7.793 1.850 100.000 0 ( 332 CA | 332 C | 333 N | 333 CA ) 174.872 180.000 5.128 0.801 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 172.428 180.000 7.572 1.746 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 174.775 180.000 5.225 0.832 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -172.843 180.000 -7.157 1.560 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.174 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17404 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($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 7447 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7447 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 355676 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6977.597 grad(E)=2.881 E(BOND)=69.675 E(ANGL)=325.564 | | E(DIHE)=813.644 E(IMPR)=93.175 E(VDW )=-836.222 E(ELEC)=-7507.849 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=60.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7447 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_16.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= 7447 current= 0 HEAP: maximum use= 3152663 current use= 822672 X-PLOR: total CPU time= 2034.8300 s X-PLOR: entry time at 16:32:29 21-Dec-05 X-PLOR: exit time at 17:06:25 21-Dec-05