XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 21-Dec-05 16:23:45 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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_15." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5002.12 COOR>REMARK E-NOE_restraints: 181.928 COOR>REMARK E-CDIH_restraints: 3.21237 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.992546E-02 COOR>REMARK RMS-CDIH_restraints: 0.446908 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 20 65 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:21:48 created by user: COOR>ATOM 1 HA1 GLY 1 4.766 -1.198 2.567 1.00 37.88 COOR>ATOM 2 HA2 GLY 1 4.429 0.099 1.430 1.00 37.88 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.904000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 3.238000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.431000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.805000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.468000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.933000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2971(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 5395(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3619(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 5611(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 3166(MAXA= 36000) NBOND= 3121(MAXB= 36000) NTHETA= 5460(MAXT= 36000) NGRP= 265(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3814(MAXA= 36000) NBOND= 3553(MAXB= 36000) NTHETA= 5676(MAXT= 36000) NGRP= 481(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3199(MAXA= 36000) NBOND= 3143(MAXB= 36000) NTHETA= 5471(MAXT= 36000) NGRP= 276(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3847(MAXA= 36000) NBOND= 3575(MAXB= 36000) NTHETA= 5687(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3370(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 5528(MAXT= 36000) NGRP= 333(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 5744(MAXT= 36000) NGRP= 549(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3559(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 5591(MAXT= 36000) NGRP= 396(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4207(MAXA= 36000) NBOND= 3815(MAXB= 36000) NTHETA= 5807(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3613(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 5609(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3851(MAXB= 36000) NTHETA= 5825(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4282(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 5832(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3457(MAXB= 36000) NTHETA= 5628(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3889(MAXB= 36000) NTHETA= 5844(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 5630(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4324(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 5846(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 5630(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4324(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 5846(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 5630(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4324(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 5846(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3703(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 5639(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4351(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 5855(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 5671(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3975(MAXB= 36000) NTHETA= 5887(MAXT= 36000) NGRP= 692(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 5671(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3975(MAXB= 36000) NTHETA= 5887(MAXT= 36000) NGRP= 692(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 5680(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4036(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 555(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4684(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 771(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4204(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 5806(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4852(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 6022(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4312(MAXA= 36000) NBOND= 3885(MAXB= 36000) NTHETA= 5842(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 4317(MAXB= 36000) NTHETA= 6058(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4540(MAXA= 36000) NBOND= 4037(MAXB= 36000) NTHETA= 5918(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5188(MAXA= 36000) NBOND= 4469(MAXB= 36000) NTHETA= 6134(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4573(MAXA= 36000) NBOND= 4059(MAXB= 36000) NTHETA= 5929(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4491(MAXB= 36000) NTHETA= 6145(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4612(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 5942(MAXT= 36000) NGRP= 747(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5260(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 6158(MAXT= 36000) NGRP= 963(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4780(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 5998(MAXT= 36000) NGRP= 803(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4629(MAXB= 36000) NTHETA= 6214(MAXT= 36000) NGRP= 1019(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4870(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 6028(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5518(MAXA= 36000) NBOND= 4689(MAXB= 36000) NTHETA= 6244(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5047(MAXA= 36000) NBOND= 4375(MAXB= 36000) NTHETA= 6087(MAXT= 36000) NGRP= 892(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5695(MAXA= 36000) NBOND= 4807(MAXB= 36000) NTHETA= 6303(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5212(MAXA= 36000) NBOND= 4485(MAXB= 36000) NTHETA= 6142(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4917(MAXB= 36000) NTHETA= 6358(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4495(MAXB= 36000) NTHETA= 6147(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4927(MAXB= 36000) NTHETA= 6363(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4495(MAXB= 36000) NTHETA= 6147(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4927(MAXB= 36000) NTHETA= 6363(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5311(MAXA= 36000) NBOND= 4551(MAXB= 36000) NTHETA= 6175(MAXT= 36000) NGRP= 980(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4983(MAXB= 36000) NTHETA= 6391(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5536(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 6250(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6184(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 6466(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5581(MAXA= 36000) NBOND= 4731(MAXB= 36000) NTHETA= 6265(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6229(MAXA= 36000) NBOND= 5163(MAXB= 36000) NTHETA= 6481(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5584(MAXA= 36000) NBOND= 4733(MAXB= 36000) NTHETA= 6266(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6232(MAXA= 36000) NBOND= 5165(MAXB= 36000) NTHETA= 6482(MAXT= 36000) NGRP= 1287(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4887(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6463(MAXA= 36000) NBOND= 5319(MAXB= 36000) NTHETA= 6559(MAXT= 36000) NGRP= 1364(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4939(MAXB= 36000) NTHETA= 6369(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5371(MAXB= 36000) NTHETA= 6585(MAXT= 36000) NGRP= 1390(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6028(MAXA= 36000) NBOND= 5029(MAXB= 36000) NTHETA= 6414(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5461(MAXB= 36000) NTHETA= 6630(MAXT= 36000) NGRP= 1435(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6136(MAXA= 36000) NBOND= 5101(MAXB= 36000) NTHETA= 6450(MAXT= 36000) NGRP= 1255(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6784(MAXA= 36000) NBOND= 5533(MAXB= 36000) NTHETA= 6666(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6355(MAXA= 36000) NBOND= 5247(MAXB= 36000) NTHETA= 6523(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7003(MAXA= 36000) NBOND= 5679(MAXB= 36000) NTHETA= 6739(MAXT= 36000) NGRP= 1544(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 5297(MAXB= 36000) NTHETA= 6548(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7078(MAXA= 36000) NBOND= 5729(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1569(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5411(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7249(MAXA= 36000) NBOND= 5843(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5413(MAXB= 36000) NTHETA= 6606(MAXT= 36000) NGRP= 1411(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7252(MAXA= 36000) NBOND= 5845(MAXB= 36000) NTHETA= 6822(MAXT= 36000) NGRP= 1627(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6730(MAXA= 36000) NBOND= 5497(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7378(MAXA= 36000) NBOND= 5929(MAXB= 36000) NTHETA= 6864(MAXT= 36000) NGRP= 1669(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6946(MAXA= 36000) NBOND= 5641(MAXB= 36000) NTHETA= 6720(MAXT= 36000) NGRP= 1525(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7594(MAXA= 36000) NBOND= 6073(MAXB= 36000) NTHETA= 6936(MAXT= 36000) NGRP= 1741(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6946(MAXA= 36000) NBOND= 5641(MAXB= 36000) NTHETA= 6720(MAXT= 36000) NGRP= 1525(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7594(MAXA= 36000) NBOND= 6073(MAXB= 36000) NTHETA= 6936(MAXT= 36000) NGRP= 1741(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6946(MAXA= 36000) NBOND= 5641(MAXB= 36000) NTHETA= 6720(MAXT= 36000) NGRP= 1525(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7594(MAXA= 36000) NBOND= 6073(MAXB= 36000) NTHETA= 6936(MAXT= 36000) NGRP= 1741(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6985(MAXA= 36000) NBOND= 5667(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1538(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7633(MAXA= 36000) NBOND= 6099(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 1754(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6994(MAXA= 36000) NBOND= 5673(MAXB= 36000) NTHETA= 6736(MAXT= 36000) NGRP= 1541(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7642(MAXA= 36000) NBOND= 6105(MAXB= 36000) NTHETA= 6952(MAXT= 36000) NGRP= 1757(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6994(MAXA= 36000) NBOND= 5673(MAXB= 36000) NTHETA= 6736(MAXT= 36000) NGRP= 1541(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7642(MAXA= 36000) NBOND= 6105(MAXB= 36000) NTHETA= 6952(MAXT= 36000) NGRP= 1757(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7015(MAXA= 36000) NBOND= 5687(MAXB= 36000) NTHETA= 6743(MAXT= 36000) NGRP= 1548(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7663(MAXA= 36000) NBOND= 6119(MAXB= 36000) NTHETA= 6959(MAXT= 36000) NGRP= 1764(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7168(MAXA= 36000) NBOND= 5789(MAXB= 36000) NTHETA= 6794(MAXT= 36000) NGRP= 1599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7816(MAXA= 36000) NBOND= 6221(MAXB= 36000) NTHETA= 7010(MAXT= 36000) NGRP= 1815(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5793(MAXB= 36000) NTHETA= 6796(MAXT= 36000) NGRP= 1601(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6225(MAXB= 36000) NTHETA= 7012(MAXT= 36000) NGRP= 1817(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5793(MAXB= 36000) NTHETA= 6796(MAXT= 36000) NGRP= 1601(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6225(MAXB= 36000) NTHETA= 7012(MAXT= 36000) NGRP= 1817(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7210(MAXA= 36000) NBOND= 5817(MAXB= 36000) NTHETA= 6808(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7858(MAXA= 36000) NBOND= 6249(MAXB= 36000) NTHETA= 7024(MAXT= 36000) NGRP= 1829(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7342(MAXA= 36000) NBOND= 5905(MAXB= 36000) NTHETA= 6852(MAXT= 36000) NGRP= 1657(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7990(MAXA= 36000) NBOND= 6337(MAXB= 36000) NTHETA= 7068(MAXT= 36000) NGRP= 1873(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7342(MAXA= 36000) NBOND= 5905(MAXB= 36000) NTHETA= 6852(MAXT= 36000) NGRP= 1657(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7990(MAXA= 36000) NBOND= 6337(MAXB= 36000) NTHETA= 7068(MAXT= 36000) NGRP= 1873(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7342(MAXA= 36000) NBOND= 5905(MAXB= 36000) NTHETA= 6852(MAXT= 36000) NGRP= 1657(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7990(MAXA= 36000) NBOND= 6337(MAXB= 36000) NTHETA= 7068(MAXT= 36000) NGRP= 1873(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7351(MAXA= 36000) NBOND= 5911(MAXB= 36000) NTHETA= 6855(MAXT= 36000) NGRP= 1660(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7999(MAXA= 36000) NBOND= 6343(MAXB= 36000) NTHETA= 7071(MAXT= 36000) NGRP= 1876(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7450(MAXA= 36000) NBOND= 5977(MAXB= 36000) NTHETA= 6888(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8098(MAXA= 36000) NBOND= 6409(MAXB= 36000) NTHETA= 7104(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7450(MAXA= 36000) NBOND= 5977(MAXB= 36000) NTHETA= 6888(MAXT= 36000) NGRP= 1693(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= 7450(MAXA= 36000) NBOND= 5977(MAXB= 36000) NTHETA= 6888(MAXT= 36000) NGRP= 1693(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 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 3 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 6 atoms have been selected out of 7450 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 7450 SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7450 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 7450 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7450 %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 7450 %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 7450 %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 7450 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 7450 %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 7450 %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 7450 %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 7450 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7450 %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 7450 %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 7450 %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 7450 %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 7450 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7450 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7450 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7450 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4509 atoms have been selected out of 7450 SELRPN: 4509 atoms have been selected out of 7450 SELRPN: 4509 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7450 SELRPN: 2941 atoms have been selected out of 7450 SELRPN: 2941 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13527 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20974 exclusions, 7575 interactions(1-4) and 13399 GB exclusions NBONDS: found 796788 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15321.374 grad(E)=10.041 E(BOND)=3.023 E(ANGL)=6.690 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=943.214 E(ELEC)=-17643.452 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15412.461 grad(E)=8.741 E(BOND)=6.563 E(ANGL)=12.024 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=934.839 E(ELEC)=-17735.038 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15603.207 grad(E)=7.664 E(BOND)=117.880 E(ANGL)=173.181 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=897.785 E(ELEC)=-18161.204 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15808.251 grad(E)=6.132 E(BOND)=270.152 E(ANGL)=78.586 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=870.277 E(ELEC)=-18396.417 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15900.654 grad(E)=6.559 E(BOND)=563.888 E(ANGL)=18.303 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=839.171 E(ELEC)=-18691.166 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16180.619 grad(E)=6.000 E(BOND)=615.422 E(ANGL)=21.360 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=839.882 E(ELEC)=-19026.434 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-16355.550 grad(E)=8.235 E(BOND)=976.644 E(ANGL)=45.545 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=858.701 E(ELEC)=-19605.590 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16818.859 grad(E)=11.019 E(BOND)=792.025 E(ANGL)=113.342 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=909.767 E(ELEC)=-20003.144 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16818.919 grad(E)=11.122 E(BOND)=791.784 E(ANGL)=116.985 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=910.798 E(ELEC)=-20007.636 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-17312.938 grad(E)=9.002 E(BOND)=760.525 E(ANGL)=109.745 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=966.336 E(ELEC)=-20518.695 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17313.946 grad(E)=8.730 E(BOND)=754.764 E(ANGL)=97.161 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=962.343 E(ELEC)=-20497.364 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17497.487 grad(E)=7.187 E(BOND)=464.332 E(ANGL)=70.897 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=945.454 E(ELEC)=-20347.321 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17509.346 grad(E)=6.055 E(BOND)=505.919 E(ANGL)=44.489 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=948.256 E(ELEC)=-20377.161 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17591.372 grad(E)=5.343 E(BOND)=402.028 E(ANGL)=22.674 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=945.454 E(ELEC)=-20330.679 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17617.254 grad(E)=6.002 E(BOND)=330.197 E(ANGL)=26.143 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=943.420 E(ELEC)=-20286.164 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17694.633 grad(E)=6.576 E(BOND)=248.796 E(ANGL)=137.060 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=926.342 E(ELEC)=-20375.980 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17700.357 grad(E)=5.855 E(BOND)=261.639 E(ANGL)=96.704 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=929.456 E(ELEC)=-20357.307 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17819.414 grad(E)=5.620 E(BOND)=207.784 E(ANGL)=94.595 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=924.834 E(ELEC)=-20415.777 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17947.128 grad(E)=7.276 E(BOND)=214.485 E(ANGL)=106.404 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=928.297 E(ELEC)=-20565.464 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 797173 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-18199.245 grad(E)=8.143 E(BOND)=401.116 E(ANGL)=68.293 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=913.255 E(ELEC)=-20951.059 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-18199.328 grad(E)=8.219 E(BOND)=406.531 E(ANGL)=69.835 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=913.349 E(ELEC)=-20958.194 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-18345.777 grad(E)=6.860 E(BOND)=755.894 E(ANGL)=59.732 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=882.077 E(ELEC)=-21412.630 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-18377.771 grad(E)=5.478 E(BOND)=615.642 E(ANGL)=26.481 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=888.673 E(ELEC)=-21277.718 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-18431.726 grad(E)=5.085 E(BOND)=552.067 E(ANGL)=26.911 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=883.656 E(ELEC)=-21263.510 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-18458.526 grad(E)=5.610 E(BOND)=501.055 E(ANGL)=38.242 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=877.404 E(ELEC)=-21244.378 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-18530.156 grad(E)=6.411 E(BOND)=386.787 E(ANGL)=64.764 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=884.345 E(ELEC)=-21235.202 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-18531.351 grad(E)=6.053 E(BOND)=397.244 E(ANGL)=55.133 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=883.308 E(ELEC)=-21236.185 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-18639.345 grad(E)=5.741 E(BOND)=344.558 E(ANGL)=64.802 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=909.073 E(ELEC)=-21326.927 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18668.905 grad(E)=6.510 E(BOND)=339.902 E(ANGL)=94.237 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=941.624 E(ELEC)=-21413.819 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-18695.524 grad(E)=8.367 E(BOND)=332.726 E(ANGL)=98.569 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=966.619 E(ELEC)=-21462.587 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-18744.221 grad(E)=5.513 E(BOND)=327.711 E(ANGL)=45.089 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=954.088 E(ELEC)=-21440.259 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18808.232 grad(E)=5.095 E(BOND)=349.274 E(ANGL)=36.898 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=961.147 E(ELEC)=-21524.701 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-18882.096 grad(E)=6.107 E(BOND)=497.837 E(ANGL)=50.414 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=992.230 E(ELEC)=-21791.727 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 797720 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-18887.482 grad(E)=7.992 E(BOND)=769.281 E(ANGL)=106.002 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=1066.409 E(ELEC)=-22198.324 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-18955.409 grad(E)=5.656 E(BOND)=602.686 E(ANGL)=44.170 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=1023.281 E(ELEC)=-21994.697 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-19046.550 grad(E)=5.275 E(BOND)=489.460 E(ANGL)=27.281 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=1041.471 E(ELEC)=-21973.912 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-19073.902 grad(E)=6.203 E(BOND)=418.447 E(ANGL)=33.245 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=1060.527 E(ELEC)=-21955.273 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19146.905 grad(E)=6.498 E(BOND)=346.880 E(ANGL)=96.678 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=1089.351 E(ELEC)=-22048.964 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-19161.245 grad(E)=5.541 E(BOND)=354.765 E(ANGL)=57.227 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=1080.029 E(ELEC)=-22022.416 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-19220.168 grad(E)=5.149 E(BOND)=285.392 E(ANGL)=58.107 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=1053.171 E(ELEC)=-21985.988 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- 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 7450 X-PLOR> vector do (refx=x) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refy=y) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refz=z) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2980 atoms have been selected out of 7450 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7450 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7450 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7450 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7450 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7450 SELRPN: 0 atoms have been selected out of 7450 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22350 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20974 exclusions, 7575 interactions(1-4) and 13399 GB exclusions NBONDS: found 797851 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 =-19220.168 grad(E)=5.149 E(BOND)=285.392 E(ANGL)=58.107 | | E(DIHE)=1183.993 E(IMPR)=0.018 E(VDW )=1053.171 E(ELEC)=-21985.988 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=181.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19229.981 grad(E)=4.961 E(BOND)=286.383 E(ANGL)=57.374 | | E(DIHE)=1183.652 E(IMPR)=0.018 E(VDW )=1049.900 E(ELEC)=-21991.170 | | E(HARM)=0.001 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=180.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-19301.567 grad(E)=3.795 E(BOND)=307.624 E(ANGL)=53.867 | | E(DIHE)=1180.590 E(IMPR)=0.084 E(VDW )=1020.947 E(ELEC)=-22037.794 | | E(HARM)=0.111 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=171.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19355.182 grad(E)=5.330 E(BOND)=407.655 E(ANGL)=62.279 | | E(DIHE)=1174.896 E(IMPR)=0.516 E(VDW )=968.782 E(ELEC)=-22125.404 | | E(HARM)=0.801 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=154.067 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19561.860 grad(E)=3.762 E(BOND)=473.494 E(ANGL)=73.990 | | E(DIHE)=1166.030 E(IMPR)=3.626 E(VDW )=884.471 E(ELEC)=-22289.157 | | E(HARM)=3.407 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=119.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-19646.496 grad(E)=5.564 E(BOND)=645.937 E(ANGL)=117.595 | | E(DIHE)=1156.683 E(IMPR)=10.981 E(VDW )=798.593 E(ELEC)=-22479.835 | | E(HARM)=9.707 E(CDIH)=8.184 E(NCS )=0.000 E(NOE )=85.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-19712.839 grad(E)=9.834 E(BOND)=815.254 E(ANGL)=250.043 | | E(DIHE)=1144.662 E(IMPR)=40.740 E(VDW )=672.208 E(ELEC)=-22730.596 | | E(HARM)=34.739 E(CDIH)=14.862 E(NCS )=0.000 E(NOE )=45.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0004 ----------------------- | Etotal =-19811.676 grad(E)=5.031 E(BOND)=648.294 E(ANGL)=176.336 | | E(DIHE)=1149.013 E(IMPR)=25.491 E(VDW )=721.414 E(ELEC)=-22622.488 | | E(HARM)=21.519 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=59.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19968.037 grad(E)=3.898 E(BOND)=521.981 E(ANGL)=231.242 | | E(DIHE)=1140.905 E(IMPR)=40.496 E(VDW )=670.079 E(ELEC)=-22660.597 | | E(HARM)=35.913 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=45.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19972.436 grad(E)=4.517 E(BOND)=515.877 E(ANGL)=245.764 | | E(DIHE)=1139.482 E(IMPR)=43.909 E(VDW )=661.042 E(ELEC)=-22668.023 | | E(HARM)=39.353 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=43.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-20078.535 grad(E)=4.435 E(BOND)=401.560 E(ANGL)=302.446 | | E(DIHE)=1133.713 E(IMPR)=56.165 E(VDW )=620.059 E(ELEC)=-22688.280 | | E(HARM)=56.797 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=34.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-20081.906 grad(E)=3.738 E(BOND)=403.731 E(ANGL)=291.385 | | E(DIHE)=1134.505 E(IMPR)=54.203 E(VDW )=625.721 E(ELEC)=-22685.320 | | E(HARM)=53.885 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=35.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-20167.462 grad(E)=3.049 E(BOND)=354.929 E(ANGL)=285.494 | | E(DIHE)=1132.684 E(IMPR)=56.643 E(VDW )=597.381 E(ELEC)=-22695.573 | | E(HARM)=64.632 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=34.409 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20169.337 grad(E)=3.496 E(BOND)=356.861 E(ANGL)=285.964 | | E(DIHE)=1132.426 E(IMPR)=57.136 E(VDW )=592.779 E(ELEC)=-22697.302 | | E(HARM)=66.687 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=34.211 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-20253.883 grad(E)=3.376 E(BOND)=360.249 E(ANGL)=270.804 | | E(DIHE)=1131.254 E(IMPR)=55.999 E(VDW )=572.275 E(ELEC)=-22761.123 | | E(HARM)=80.021 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=35.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20254.783 grad(E)=3.739 E(BOND)=367.202 E(ANGL)=270.487 | | E(DIHE)=1131.168 E(IMPR)=55.958 E(VDW )=570.123 E(ELEC)=-22768.425 | | E(HARM)=81.741 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=35.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-20354.432 grad(E)=3.411 E(BOND)=395.703 E(ANGL)=257.742 | | E(DIHE)=1131.460 E(IMPR)=54.401 E(VDW )=561.399 E(ELEC)=-22897.140 | | E(HARM)=100.143 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=38.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-20357.145 grad(E)=4.009 E(BOND)=412.304 E(ANGL)=259.133 | | E(DIHE)=1131.601 E(IMPR)=54.371 E(VDW )=560.171 E(ELEC)=-22922.247 | | E(HARM)=104.230 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=39.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-20444.613 grad(E)=3.448 E(BOND)=462.690 E(ANGL)=243.947 | | E(DIHE)=1131.970 E(IMPR)=54.935 E(VDW )=555.106 E(ELEC)=-23073.328 | | E(HARM)=132.913 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=43.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-20446.542 grad(E)=2.966 E(BOND)=446.647 E(ANGL)=243.497 | | E(DIHE)=1131.887 E(IMPR)=54.663 E(VDW )=555.397 E(ELEC)=-23053.943 | | E(HARM)=128.866 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=42.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-20497.516 grad(E)=2.855 E(BOND)=463.576 E(ANGL)=234.860 | | E(DIHE)=1129.644 E(IMPR)=55.000 E(VDW )=553.943 E(ELEC)=-23123.759 | | E(HARM)=144.228 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=42.940 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20497.623 grad(E)=2.987 E(BOND)=466.277 E(ANGL)=234.737 | | E(DIHE)=1129.539 E(IMPR)=55.032 E(VDW )=553.916 E(ELEC)=-23127.108 | | E(HARM)=145.011 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=42.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20564.833 grad(E)=2.571 E(BOND)=472.047 E(ANGL)=229.560 | | E(DIHE)=1126.529 E(IMPR)=56.068 E(VDW )=550.730 E(ELEC)=-23205.598 | | E(HARM)=163.055 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=41.338 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-20572.254 grad(E)=3.479 E(BOND)=491.112 E(ANGL)=231.537 | | E(DIHE)=1125.264 E(IMPR)=56.751 E(VDW )=549.929 E(ELEC)=-23241.636 | | E(HARM)=172.113 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=40.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20652.655 grad(E)=3.088 E(BOND)=476.560 E(ANGL)=233.338 | | E(DIHE)=1121.558 E(IMPR)=59.779 E(VDW )=544.838 E(ELEC)=-23333.013 | | E(HARM)=204.259 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=36.886 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20653.054 grad(E)=3.311 E(BOND)=479.229 E(ANGL)=234.629 | | E(DIHE)=1121.333 E(IMPR)=60.061 E(VDW )=544.637 E(ELEC)=-23339.936 | | E(HARM)=206.912 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=36.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20711.293 grad(E)=3.514 E(BOND)=445.202 E(ANGL)=250.655 | | E(DIHE)=1117.073 E(IMPR)=63.588 E(VDW )=540.208 E(ELEC)=-23406.320 | | E(HARM)=243.014 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=31.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20713.628 grad(E)=2.892 E(BOND)=442.241 E(ANGL)=245.977 | | E(DIHE)=1117.675 E(IMPR)=62.931 E(VDW )=540.600 E(ELEC)=-23395.429 | | E(HARM)=236.711 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=32.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20764.730 grad(E)=2.439 E(BOND)=411.048 E(ANGL)=258.780 | | E(DIHE)=1116.129 E(IMPR)=64.796 E(VDW )=542.136 E(ELEC)=-23449.887 | | E(HARM)=260.065 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=29.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20765.284 grad(E)=2.700 E(BOND)=411.476 E(ANGL)=261.072 | | E(DIHE)=1115.966 E(IMPR)=65.046 E(VDW )=542.435 E(ELEC)=-23456.160 | | E(HARM)=262.908 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=29.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20810.774 grad(E)=2.747 E(BOND)=404.847 E(ANGL)=261.625 | | E(DIHE)=1114.754 E(IMPR)=66.038 E(VDW )=550.082 E(ELEC)=-23524.484 | | E(HARM)=285.701 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=28.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20810.786 grad(E)=2.793 E(BOND)=405.298 E(ANGL)=261.745 | | E(DIHE)=1114.735 E(IMPR)=66.062 E(VDW )=550.227 E(ELEC)=-23525.647 | | E(HARM)=286.109 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=28.133 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20866.718 grad(E)=2.383 E(BOND)=414.557 E(ANGL)=253.118 | | E(DIHE)=1112.134 E(IMPR)=66.865 E(VDW )=554.908 E(ELEC)=-23609.312 | | E(HARM)=309.925 E(CDIH)=3.331 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20869.826 grad(E)=2.984 E(BOND)=426.637 E(ANGL)=253.178 | | E(DIHE)=1111.460 E(IMPR)=67.275 E(VDW )=556.689 E(ELEC)=-23634.371 | | E(HARM)=317.540 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=27.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20926.521 grad(E)=2.790 E(BOND)=464.148 E(ANGL)=258.712 | | E(DIHE)=1109.828 E(IMPR)=69.338 E(VDW )=562.173 E(ELEC)=-23774.395 | | E(HARM)=351.172 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=29.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20926.638 grad(E)=2.665 E(BOND)=460.663 E(ANGL)=257.968 | | E(DIHE)=1109.881 E(IMPR)=69.219 E(VDW )=561.868 E(ELEC)=-23768.274 | | E(HARM)=349.612 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=29.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20964.008 grad(E)=2.828 E(BOND)=486.739 E(ANGL)=264.002 | | E(DIHE)=1108.910 E(IMPR)=70.937 E(VDW )=569.145 E(ELEC)=-23872.373 | | E(HARM)=376.372 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=30.721 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20965.183 grad(E)=2.379 E(BOND)=477.640 E(ANGL)=262.109 | | E(DIHE)=1109.034 E(IMPR)=70.639 E(VDW )=567.937 E(ELEC)=-23856.848 | | E(HARM)=372.216 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=30.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21004.682 grad(E)=2.012 E(BOND)=476.011 E(ANGL)=259.861 | | E(DIHE)=1107.225 E(IMPR)=71.627 E(VDW )=570.260 E(ELEC)=-23911.398 | | E(HARM)=390.895 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=30.149 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21008.503 grad(E)=2.658 E(BOND)=484.923 E(ANGL)=260.825 | | E(DIHE)=1106.485 E(IMPR)=72.118 E(VDW )=571.573 E(ELEC)=-23934.505 | | E(HARM)=399.191 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=30.097 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22350 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21407.694 grad(E)=2.723 E(BOND)=484.923 E(ANGL)=260.825 | | E(DIHE)=1106.485 E(IMPR)=72.118 E(VDW )=571.573 E(ELEC)=-23934.505 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=30.097 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-21416.702 grad(E)=2.214 E(BOND)=476.480 E(ANGL)=259.852 | | E(DIHE)=1106.398 E(IMPR)=72.123 E(VDW )=571.520 E(ELEC)=-23933.769 | | E(HARM)=0.004 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=30.004 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-21432.853 grad(E)=1.881 E(BOND)=459.840 E(ANGL)=258.071 | | E(DIHE)=1106.062 E(IMPR)=72.169 E(VDW )=571.371 E(ELEC)=-23930.809 | | E(HARM)=0.111 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=29.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21450.835 grad(E)=1.366 E(BOND)=442.868 E(ANGL)=255.614 | | E(DIHE)=1105.324 E(IMPR)=72.292 E(VDW )=570.128 E(ELEC)=-23927.155 | | E(HARM)=0.252 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=29.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-21456.716 grad(E)=1.964 E(BOND)=435.191 E(ANGL)=254.974 | | E(DIHE)=1104.648 E(IMPR)=72.487 E(VDW )=569.028 E(ELEC)=-23923.571 | | E(HARM)=0.516 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=28.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21486.020 grad(E)=1.774 E(BOND)=414.809 E(ANGL)=257.034 | | E(DIHE)=1103.162 E(IMPR)=73.481 E(VDW )=565.294 E(ELEC)=-23931.995 | | E(HARM)=1.520 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=27.310 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21487.510 grad(E)=2.196 E(BOND)=413.173 E(ANGL)=259.199 | | E(DIHE)=1102.819 E(IMPR)=73.863 E(VDW )=564.369 E(ELEC)=-23934.375 | | E(HARM)=1.941 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=27.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-21519.366 grad(E)=2.179 E(BOND)=409.861 E(ANGL)=270.882 | | E(DIHE)=1102.189 E(IMPR)=75.848 E(VDW )=560.796 E(ELEC)=-23975.990 | | E(HARM)=4.674 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=26.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.422 grad(E)=2.271 E(BOND)=410.564 E(ANGL)=271.724 | | E(DIHE)=1102.176 E(IMPR)=75.956 E(VDW )=560.668 E(ELEC)=-23977.822 | | E(HARM)=4.830 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=26.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21554.994 grad(E)=2.106 E(BOND)=427.133 E(ANGL)=282.705 | | E(DIHE)=1100.685 E(IMPR)=78.097 E(VDW )=559.492 E(ELEC)=-24042.894 | | E(HARM)=9.323 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=27.071 | | E(COUP)=0.000 E(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 =-21555.476 grad(E)=2.361 E(BOND)=432.206 E(ANGL)=284.895 | | E(DIHE)=1100.509 E(IMPR)=78.433 E(VDW )=559.434 E(ELEC)=-24051.432 | | E(HARM)=10.052 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=27.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21594.920 grad(E)=2.324 E(BOND)=461.554 E(ANGL)=292.558 | | E(DIHE)=1099.165 E(IMPR)=81.153 E(VDW )=563.441 E(ELEC)=-24140.684 | | E(HARM)=17.555 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=28.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21595.301 grad(E)=2.562 E(BOND)=467.554 E(ANGL)=294.005 | | E(DIHE)=1099.027 E(IMPR)=81.489 E(VDW )=563.971 E(ELEC)=-24150.406 | | E(HARM)=18.529 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=28.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21638.933 grad(E)=2.437 E(BOND)=494.801 E(ANGL)=300.089 | | E(DIHE)=1097.664 E(IMPR)=84.340 E(VDW )=572.917 E(ELEC)=-24250.584 | | E(HARM)=30.322 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=30.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.341 grad(E)=2.684 E(BOND)=500.719 E(ANGL)=301.503 | | E(DIHE)=1097.541 E(IMPR)=84.680 E(VDW )=573.990 E(ELEC)=-24261.336 | | E(HARM)=31.800 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=30.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21692.396 grad(E)=2.329 E(BOND)=502.288 E(ANGL)=310.517 | | E(DIHE)=1095.530 E(IMPR)=87.763 E(VDW )=585.272 E(ELEC)=-24355.618 | | E(HARM)=49.120 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=31.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21694.606 grad(E)=2.837 E(BOND)=510.167 E(ANGL)=315.032 | | E(DIHE)=1095.142 E(IMPR)=88.636 E(VDW )=588.477 E(ELEC)=-24379.461 | | E(HARM)=54.201 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=31.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21745.807 grad(E)=2.980 E(BOND)=494.151 E(ANGL)=333.056 | | E(DIHE)=1094.102 E(IMPR)=93.055 E(VDW )=600.320 E(ELEC)=-24477.094 | | E(HARM)=82.889 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=32.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21746.098 grad(E)=2.767 E(BOND)=492.541 E(ANGL)=331.104 | | E(DIHE)=1094.152 E(IMPR)=92.712 E(VDW )=599.367 E(ELEC)=-24470.193 | | E(HARM)=80.641 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=32.069 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21788.201 grad(E)=2.906 E(BOND)=470.470 E(ANGL)=345.531 | | E(DIHE)=1092.438 E(IMPR)=96.243 E(VDW )=610.032 E(ELEC)=-24548.281 | | E(HARM)=110.329 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=31.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-21789.036 grad(E)=2.534 E(BOND)=468.775 E(ANGL)=342.878 | | E(DIHE)=1092.634 E(IMPR)=95.761 E(VDW )=608.571 E(ELEC)=-24538.638 | | E(HARM)=106.384 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=31.725 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21836.590 grad(E)=2.239 E(BOND)=443.723 E(ANGL)=345.291 | | E(DIHE)=1089.863 E(IMPR)=97.242 E(VDW )=618.082 E(ELEC)=-24593.689 | | E(HARM)=129.633 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=30.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.115 grad(E)=3.050 E(BOND)=443.355 E(ANGL)=349.117 | | E(DIHE)=1088.591 E(IMPR)=98.163 E(VDW )=623.050 E(ELEC)=-24620.010 | | E(HARM)=141.695 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=30.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21896.097 grad(E)=2.736 E(BOND)=426.391 E(ANGL)=350.088 | | E(DIHE)=1084.868 E(IMPR)=100.366 E(VDW )=638.351 E(ELEC)=-24711.235 | | E(HARM)=181.369 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=29.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21896.108 grad(E)=2.776 E(BOND)=426.690 E(ANGL)=350.237 | | E(DIHE)=1084.816 E(IMPR)=100.409 E(VDW )=638.600 E(ELEC)=-24712.596 | | E(HARM)=182.004 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=29.572 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21942.804 grad(E)=2.317 E(BOND)=436.971 E(ANGL)=346.717 | | E(DIHE)=1081.909 E(IMPR)=101.471 E(VDW )=654.251 E(ELEC)=-24813.258 | | E(HARM)=217.935 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=28.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21942.925 grad(E)=2.433 E(BOND)=439.161 E(ANGL)=346.958 | | E(DIHE)=1081.773 E(IMPR)=101.554 E(VDW )=655.153 E(ELEC)=-24818.680 | | E(HARM)=219.987 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=28.672 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21976.180 grad(E)=2.317 E(BOND)=469.700 E(ANGL)=340.571 | | E(DIHE)=1079.814 E(IMPR)=101.283 E(VDW )=668.377 E(ELEC)=-24915.127 | | E(HARM)=249.123 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=28.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21976.368 grad(E)=2.149 E(BOND)=465.686 E(ANGL)=340.596 | | E(DIHE)=1079.936 E(IMPR)=101.285 E(VDW )=667.409 E(ELEC)=-24908.375 | | E(HARM)=247.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=28.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-22004.809 grad(E)=1.903 E(BOND)=494.075 E(ANGL)=331.345 | | E(DIHE)=1079.453 E(IMPR)=99.588 E(VDW )=672.088 E(ELEC)=-24978.461 | | E(HARM)=266.820 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=28.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-22005.031 grad(E)=2.076 E(BOND)=498.702 E(ANGL)=330.844 | | E(DIHE)=1079.411 E(IMPR)=99.443 E(VDW )=672.580 E(ELEC)=-24985.218 | | E(HARM)=268.801 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=29.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-22034.239 grad(E)=1.982 E(BOND)=517.931 E(ANGL)=318.733 | | E(DIHE)=1078.710 E(IMPR)=96.387 E(VDW )=674.818 E(ELEC)=-25039.846 | | E(HARM)=287.775 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=29.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22034.516 grad(E)=2.184 E(BOND)=522.041 E(ANGL)=317.951 | | E(DIHE)=1078.638 E(IMPR)=96.096 E(VDW )=675.115 E(ELEC)=-25045.704 | | E(HARM)=289.894 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=29.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-22063.711 grad(E)=2.205 E(BOND)=513.871 E(ANGL)=306.368 | | E(DIHE)=1076.624 E(IMPR)=93.130 E(VDW )=678.542 E(ELEC)=-25076.396 | | E(HARM)=310.543 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=31.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22063.716 grad(E)=2.178 E(BOND)=513.721 E(ANGL)=306.440 | | E(DIHE)=1076.647 E(IMPR)=93.159 E(VDW )=678.492 E(ELEC)=-25076.027 | | E(HARM)=310.284 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=31.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-22095.264 grad(E)=1.836 E(BOND)=475.723 E(ANGL)=298.548 | | E(DIHE)=1075.583 E(IMPR)=91.480 E(VDW )=684.882 E(ELEC)=-25087.742 | | E(HARM)=330.125 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=34.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22095.511 grad(E)=2.000 E(BOND)=473.920 E(ANGL)=298.313 | | E(DIHE)=1075.498 E(IMPR)=91.375 E(VDW )=685.583 E(ELEC)=-25088.885 | | E(HARM)=332.144 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=34.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-22110.948 grad(E)=2.515 E(BOND)=446.084 E(ANGL)=292.466 | | E(DIHE)=1075.716 E(IMPR)=91.125 E(VDW )=693.922 E(ELEC)=-25099.683 | | E(HARM)=349.507 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=38.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-22114.321 grad(E)=1.670 E(BOND)=448.381 E(ANGL)=292.989 | | E(DIHE)=1075.626 E(IMPR)=91.117 E(VDW )=691.285 E(ELEC)=-25096.440 | | E(HARM)=344.160 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=36.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-22132.264 grad(E)=1.365 E(BOND)=444.367 E(ANGL)=289.013 | | E(DIHE)=1074.880 E(IMPR)=91.524 E(VDW )=690.953 E(ELEC)=-25112.549 | | E(HARM)=351.227 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=37.249 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7450 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7450 atoms have been selected out of 7450 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2980 atoms have been selected out of 7450 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71360 3.83216 -12.84680 velocity [A/ps] : 0.00438 -0.00343 0.01993 ang. mom. [amu A/ps] : 83702.56038 196830.68072 70427.81246 kin. ener. [Kcal/mol] : 0.19068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71360 3.83216 -12.84680 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)=-20268.133 E(kin)=2215.358 temperature=99.760 | | Etotal =-22483.491 grad(E)=1.483 E(BOND)=444.367 E(ANGL)=289.013 | | E(DIHE)=1074.880 E(IMPR)=91.524 E(VDW )=690.953 E(ELEC)=-25112.549 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=37.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18183.275 E(kin)=1957.176 temperature=88.134 | | Etotal =-20140.451 grad(E)=16.603 E(BOND)=1156.622 E(ANGL)=822.512 | | E(DIHE)=1062.293 E(IMPR)=136.484 E(VDW )=649.925 E(ELEC)=-24745.458 | | E(HARM)=734.041 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=38.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18960.441 E(kin)=1884.278 temperature=84.851 | | Etotal =-20844.719 grad(E)=13.793 E(BOND)=917.016 E(ANGL)=678.258 | | E(DIHE)=1067.900 E(IMPR)=114.779 E(VDW )=731.206 E(ELEC)=-24944.768 | | E(HARM)=547.966 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=38.597 | | 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)=659.764 E(kin)=226.965 temperature=10.221 | | Etotal =533.992 grad(E)=2.344 E(BOND)=122.743 E(ANGL)=119.205 | | E(DIHE)=3.580 E(IMPR)=12.231 E(VDW )=51.560 E(ELEC)=140.396 | | E(HARM)=247.149 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=1.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18441.341 E(kin)=2242.699 temperature=100.991 | | Etotal =-20684.040 grad(E)=15.819 E(BOND)=944.086 E(ANGL)=803.547 | | E(DIHE)=1064.428 E(IMPR)=162.590 E(VDW )=788.695 E(ELEC)=-25131.657 | | E(HARM)=641.537 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=39.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18260.169 E(kin)=2273.067 temperature=102.359 | | Etotal =-20533.236 grad(E)=15.139 E(BOND)=986.627 E(ANGL)=763.531 | | E(DIHE)=1062.911 E(IMPR)=153.275 E(VDW )=710.952 E(ELEC)=-24969.235 | | E(HARM)=714.502 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=39.535 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.248 E(kin)=142.988 temperature=6.439 | | Etotal =175.058 grad(E)=1.353 E(BOND)=104.135 E(ANGL)=75.743 | | E(DIHE)=1.150 E(IMPR)=8.498 E(VDW )=39.397 E(ELEC)=128.650 | | E(HARM)=38.342 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=0.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18610.305 E(kin)=2078.672 temperature=93.605 | | Etotal =-20688.977 grad(E)=14.466 E(BOND)=951.821 E(ANGL)=720.894 | | E(DIHE)=1065.406 E(IMPR)=134.027 E(VDW )=721.079 E(ELEC)=-24957.002 | | E(HARM)=631.234 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=39.066 | | 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 100 steps ----------------------- | E(kin)+E(total)=587.095 E(kin)=271.604 temperature=12.231 | | Etotal =426.792 grad(E)=2.029 E(BOND)=119.023 E(ANGL)=108.588 | | E(DIHE)=3.646 E(IMPR)=21.941 E(VDW )=46.988 E(ELEC)=135.206 | | E(HARM)=195.474 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=1.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18463.925 E(kin)=2307.866 temperature=103.926 | | Etotal =-20771.791 grad(E)=14.038 E(BOND)=913.633 E(ANGL)=689.078 | | E(DIHE)=1075.205 E(IMPR)=164.161 E(VDW )=650.033 E(ELEC)=-24982.709 | | E(HARM)=673.197 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=40.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18465.517 E(kin)=2226.110 temperature=100.244 | | Etotal =-20691.627 grad(E)=14.715 E(BOND)=964.906 E(ANGL)=735.029 | | E(DIHE)=1067.302 E(IMPR)=164.377 E(VDW )=744.858 E(ELEC)=-25068.947 | | E(HARM)=653.798 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=41.249 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.541 E(kin)=119.952 temperature=5.402 | | Etotal =115.869 grad(E)=1.155 E(BOND)=98.323 E(ANGL)=53.980 | | E(DIHE)=5.338 E(IMPR)=2.719 E(VDW )=48.156 E(ELEC)=51.543 | | E(HARM)=9.754 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18562.042 E(kin)=2127.818 temperature=95.818 | | Etotal =-20689.861 grad(E)=14.549 E(BOND)=956.183 E(ANGL)=725.606 | | E(DIHE)=1066.038 E(IMPR)=144.144 E(VDW )=729.005 E(ELEC)=-24994.317 | | E(HARM)=638.755 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=39.794 | | 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 150 steps ----------------------- | E(kin)+E(total)=484.387 E(kin)=242.499 temperature=10.920 | | Etotal =354.840 grad(E)=1.790 E(BOND)=112.716 E(ANGL)=94.215 | | E(DIHE)=4.377 E(IMPR)=22.980 E(VDW )=48.688 E(ELEC)=125.926 | | E(HARM)=160.057 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=1.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18531.124 E(kin)=2162.959 temperature=97.401 | | Etotal =-20694.084 grad(E)=14.896 E(BOND)=962.155 E(ANGL)=736.496 | | E(DIHE)=1078.066 E(IMPR)=155.690 E(VDW )=753.763 E(ELEC)=-25065.507 | | E(HARM)=643.716 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=36.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18509.085 E(kin)=2230.786 temperature=100.455 | | Etotal =-20739.871 grad(E)=14.661 E(BOND)=940.832 E(ANGL)=727.682 | | E(DIHE)=1077.246 E(IMPR)=160.981 E(VDW )=698.752 E(ELEC)=-25051.050 | | E(HARM)=661.116 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=39.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.302 E(kin)=86.617 temperature=3.900 | | Etotal =81.488 grad(E)=0.722 E(BOND)=76.150 E(ANGL)=34.782 | | E(DIHE)=1.921 E(IMPR)=3.024 E(VDW )=43.234 E(ELEC)=58.092 | | E(HARM)=9.312 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=2.829 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18548.803 E(kin)=2153.560 temperature=96.977 | | Etotal =-20702.363 grad(E)=14.577 E(BOND)=952.345 E(ANGL)=726.125 | | E(DIHE)=1068.840 E(IMPR)=148.353 E(VDW )=721.442 E(ELEC)=-25008.500 | | E(HARM)=644.346 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=39.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=420.217 E(kin)=219.016 temperature=9.863 | | Etotal =310.745 grad(E)=1.592 E(BOND)=104.988 E(ANGL)=83.431 | | E(DIHE)=6.233 E(IMPR)=21.249 E(VDW )=49.161 E(ELEC)=115.500 | | E(HARM)=139.029 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=2.032 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71271 3.83208 -12.85012 velocity [A/ps] : 0.01236 0.00450 0.00748 ang. mom. [amu A/ps] : 8237.44926 -11972.66295 37053.22270 kin. ener. [Kcal/mol] : 0.10188 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: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2980 atoms have been selected out of 7450 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71271 3.83208 -12.85012 velocity [A/ps] : 0.00486 -0.00458 0.00068 ang. mom. [amu A/ps] : 139341.13958 -99731.84580-123179.27484 kin. ener. [Kcal/mol] : 0.02004 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71271 3.83208 -12.85012 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)=-16819.656 E(kin)=4518.143 temperature=203.457 | | Etotal =-21337.799 grad(E)=14.595 E(BOND)=962.155 E(ANGL)=736.496 | | E(DIHE)=1078.066 E(IMPR)=155.690 E(VDW )=753.763 E(ELEC)=-25065.507 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=36.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13960.736 E(kin)=4196.258 temperature=188.962 | | Etotal =-18156.994 grad(E)=23.754 E(BOND)=1888.859 E(ANGL)=1359.792 | | E(DIHE)=1072.546 E(IMPR)=177.066 E(VDW )=609.536 E(ELEC)=-24610.560 | | E(HARM)=1285.617 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=49.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15084.814 E(kin)=3974.016 temperature=178.954 | | Etotal =-19058.830 grad(E)=21.575 E(BOND)=1583.987 E(ANGL)=1196.501 | | E(DIHE)=1076.256 E(IMPR)=166.374 E(VDW )=730.529 E(ELEC)=-24873.555 | | E(HARM)=1004.954 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=47.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=923.204 E(kin)=271.727 temperature=12.236 | | Etotal =770.582 grad(E)=1.836 E(BOND)=162.484 E(ANGL)=140.328 | | E(DIHE)=2.477 E(IMPR)=7.746 E(VDW )=86.752 E(ELEC)=193.266 | | E(HARM)=434.393 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=5.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 801365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14078.304 E(kin)=4447.836 temperature=200.291 | | Etotal =-18526.140 grad(E)=23.930 E(BOND)=1745.202 E(ANGL)=1371.779 | | E(DIHE)=1069.094 E(IMPR)=171.907 E(VDW )=874.412 E(ELEC)=-24965.921 | | E(HARM)=1140.664 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=54.601 | | 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)=-13963.498 E(kin)=4469.481 temperature=201.266 | | Etotal =-18432.979 grad(E)=23.102 E(BOND)=1737.820 E(ANGL)=1306.129 | | E(DIHE)=1071.894 E(IMPR)=181.441 E(VDW )=776.788 E(ELEC)=-24774.839 | | E(HARM)=1207.337 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=50.479 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.962 E(kin)=142.978 temperature=6.438 | | Etotal =154.125 grad(E)=0.947 E(BOND)=113.567 E(ANGL)=84.925 | | E(DIHE)=1.514 E(IMPR)=5.423 E(VDW )=80.350 E(ELEC)=124.658 | | E(HARM)=36.388 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=3.017 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14524.156 E(kin)=4221.748 temperature=190.110 | | Etotal =-18745.905 grad(E)=22.339 E(BOND)=1660.904 E(ANGL)=1251.315 | | E(DIHE)=1074.075 E(IMPR)=173.907 E(VDW )=753.659 E(ELEC)=-24824.197 | | E(HARM)=1106.145 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=48.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=861.332 E(kin)=329.409 temperature=14.834 | | Etotal =637.728 grad(E)=1.648 E(BOND)=159.892 E(ANGL)=128.284 | | E(DIHE)=2.995 E(IMPR)=10.073 E(VDW )=86.752 E(ELEC)=169.947 | | E(HARM)=324.423 E(CDIH)=2.592 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 | ------------------------------------------------------------------------------- NBONDS: found 801021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14054.580 E(kin)=4437.203 temperature=199.812 | | Etotal =-18491.783 grad(E)=22.722 E(BOND)=1670.544 E(ANGL)=1303.301 | | E(DIHE)=1081.816 E(IMPR)=175.934 E(VDW )=699.283 E(ELEC)=-24680.277 | | E(HARM)=1197.269 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=49.980 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14090.842 E(kin)=4435.408 temperature=199.731 | | Etotal =-18526.250 grad(E)=22.898 E(BOND)=1711.289 E(ANGL)=1282.338 | | E(DIHE)=1072.171 E(IMPR)=174.093 E(VDW )=780.429 E(ELEC)=-24760.511 | | E(HARM)=1151.171 E(CDIH)=9.482 E(NCS )=0.000 E(NOE )=53.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.950 E(kin)=118.040 temperature=5.315 | | Etotal =118.036 grad(E)=0.883 E(BOND)=97.810 E(ANGL)=67.097 | | E(DIHE)=4.879 E(IMPR)=3.381 E(VDW )=61.685 E(ELEC)=89.852 | | E(HARM)=18.859 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=3.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14379.718 E(kin)=4292.968 temperature=193.317 | | Etotal =-18672.686 grad(E)=22.525 E(BOND)=1677.699 E(ANGL)=1261.656 | | E(DIHE)=1073.440 E(IMPR)=173.969 E(VDW )=762.582 E(ELEC)=-24802.968 | | E(HARM)=1121.154 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=50.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=732.459 E(kin)=295.177 temperature=13.292 | | Etotal =535.255 grad(E)=1.463 E(BOND)=144.211 E(ANGL)=112.631 | | E(DIHE)=3.837 E(IMPR)=8.454 E(VDW )=80.280 E(ELEC)=151.152 | | E(HARM)=265.963 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=4.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14120.825 E(kin)=4638.996 temperature=208.899 | | Etotal =-18759.822 grad(E)=21.556 E(BOND)=1579.211 E(ANGL)=1164.089 | | E(DIHE)=1086.652 E(IMPR)=167.723 E(VDW )=758.658 E(ELEC)=-24653.083 | | E(HARM)=1069.748 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=57.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14054.744 E(kin)=4457.292 temperature=200.717 | | Etotal =-18512.036 grad(E)=22.889 E(BOND)=1705.034 E(ANGL)=1291.855 | | E(DIHE)=1084.376 E(IMPR)=174.498 E(VDW )=748.484 E(ELEC)=-24756.782 | | E(HARM)=1181.209 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=50.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.038 E(kin)=97.279 temperature=4.381 | | Etotal =101.074 grad(E)=0.690 E(BOND)=96.613 E(ANGL)=55.825 | | E(DIHE)=3.514 E(IMPR)=4.847 E(VDW )=23.068 E(ELEC)=74.586 | | E(HARM)=55.015 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=5.114 | | 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)=-14298.474 E(kin)=4334.049 temperature=195.167 | | Etotal =-18632.524 grad(E)=22.616 E(BOND)=1684.533 E(ANGL)=1269.206 | | E(DIHE)=1076.174 E(IMPR)=174.101 E(VDW )=759.057 E(ELEC)=-24791.422 | | E(HARM)=1136.168 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=50.461 | | 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 200 steps ----------------------- | E(kin)+E(total)=649.826 E(kin)=269.770 temperature=12.148 | | Etotal =471.451 grad(E)=1.323 E(BOND)=134.429 E(ANGL)=102.295 | | E(DIHE)=6.045 E(IMPR)=7.715 E(VDW )=70.739 E(ELEC)=137.572 | | E(HARM)=233.420 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=4.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71279 3.83498 -12.84861 velocity [A/ps] : -0.01452 0.01208 0.03307 ang. mom. [amu A/ps] : 3890.57849 50615.60524-194810.64585 kin. ener. [Kcal/mol] : 0.64549 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: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2980 atoms have been selected out of 7450 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71279 3.83498 -12.84861 velocity [A/ps] : 0.01993 -0.00075 -0.00746 ang. mom. [amu A/ps] : -92789.75405-143142.52282 61596.79492 kin. ener. [Kcal/mol] : 0.20184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71279 3.83498 -12.84861 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)=-13181.082 E(kin)=6648.488 temperature=299.389 | | Etotal =-19829.570 grad(E)=21.164 E(BOND)=1579.211 E(ANGL)=1164.089 | | E(DIHE)=1086.652 E(IMPR)=167.723 E(VDW )=758.658 E(ELEC)=-24653.083 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=57.787 | | 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 801352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9380.302 E(kin)=6429.364 temperature=289.522 | | Etotal =-15809.666 grad(E)=29.387 E(BOND)=2651.961 E(ANGL)=1889.556 | | E(DIHE)=1076.483 E(IMPR)=197.678 E(VDW )=560.437 E(ELEC)=-24138.120 | | E(HARM)=1874.271 E(CDIH)=15.295 E(NCS )=0.000 E(NOE )=62.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10915.058 E(kin)=6040.552 temperature=272.013 | | Etotal =-16955.609 grad(E)=27.387 E(BOND)=2312.905 E(ANGL)=1691.937 | | E(DIHE)=1081.212 E(IMPR)=180.070 E(VDW )=757.398 E(ELEC)=-24516.071 | | E(HARM)=1459.447 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=66.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1241.941 E(kin)=324.587 temperature=14.617 | | Etotal =1055.548 grad(E)=1.758 E(BOND)=204.037 E(ANGL)=173.114 | | E(DIHE)=3.129 E(IMPR)=8.949 E(VDW )=113.421 E(ELEC)=249.714 | | E(HARM)=628.820 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9549.229 E(kin)=6626.336 temperature=298.391 | | Etotal =-16175.565 grad(E)=29.805 E(BOND)=2647.663 E(ANGL)=1896.373 | | E(DIHE)=1079.773 E(IMPR)=192.082 E(VDW )=903.856 E(ELEC)=-24608.717 | | E(HARM)=1634.449 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=71.057 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9413.671 E(kin)=6697.872 temperature=301.613 | | Etotal =-16111.543 grad(E)=29.091 E(BOND)=2541.677 E(ANGL)=1847.894 | | E(DIHE)=1077.084 E(IMPR)=189.095 E(VDW )=736.035 E(ELEC)=-24245.654 | | E(HARM)=1667.865 E(CDIH)=12.705 E(NCS )=0.000 E(NOE )=61.756 | | 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)=62.516 E(kin)=131.267 temperature=5.911 | | Etotal =149.855 grad(E)=0.765 E(BOND)=112.996 E(ANGL)=83.365 | | E(DIHE)=2.113 E(IMPR)=3.108 E(VDW )=115.555 E(ELEC)=178.854 | | E(HARM)=60.685 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=3.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10164.364 E(kin)=6369.212 temperature=286.813 | | Etotal =-16533.576 grad(E)=28.239 E(BOND)=2427.291 E(ANGL)=1769.915 | | E(DIHE)=1079.148 E(IMPR)=184.583 E(VDW )=746.716 E(ELEC)=-24380.863 | | E(HARM)=1563.656 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=63.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1156.159 E(kin)=411.475 temperature=18.529 | | Etotal =863.962 grad(E)=1.601 E(BOND)=200.708 E(ANGL)=156.652 | | E(DIHE)=3.375 E(IMPR)=8.077 E(VDW )=114.990 E(ELEC)=255.840 | | E(HARM)=458.703 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=4.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 801854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9461.132 E(kin)=6637.538 temperature=298.896 | | Etotal =-16098.670 grad(E)=29.114 E(BOND)=2484.445 E(ANGL)=1848.038 | | E(DIHE)=1086.862 E(IMPR)=198.212 E(VDW )=662.677 E(ELEC)=-24137.457 | | E(HARM)=1679.974 E(CDIH)=12.897 E(NCS )=0.000 E(NOE )=65.683 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9561.858 E(kin)=6645.393 temperature=299.250 | | Etotal =-16207.251 grad(E)=28.896 E(BOND)=2514.484 E(ANGL)=1819.654 | | E(DIHE)=1080.259 E(IMPR)=193.000 E(VDW )=827.368 E(ELEC)=-24347.688 | | E(HARM)=1628.366 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=64.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.254 E(kin)=106.711 temperature=4.805 | | Etotal =117.826 grad(E)=0.653 E(BOND)=97.725 E(ANGL)=76.571 | | E(DIHE)=3.007 E(IMPR)=6.377 E(VDW )=83.603 E(ELEC)=118.779 | | E(HARM)=24.770 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9963.529 E(kin)=6461.272 temperature=290.958 | | Etotal =-16424.801 grad(E)=28.458 E(BOND)=2456.355 E(ANGL)=1786.495 | | E(DIHE)=1079.519 E(IMPR)=187.388 E(VDW )=773.600 E(ELEC)=-24369.804 | | E(HARM)=1585.226 E(CDIH)=12.261 E(NCS )=0.000 E(NOE )=64.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=986.024 E(kin)=365.541 temperature=16.461 | | Etotal =725.198 grad(E)=1.395 E(BOND)=178.126 E(ANGL)=137.346 | | E(DIHE)=3.299 E(IMPR)=8.532 E(VDW )=112.207 E(ELEC)=220.417 | | E(HARM)=376.042 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=5.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9662.819 E(kin)=6792.940 temperature=305.894 | | Etotal =-16455.760 grad(E)=27.928 E(BOND)=2384.704 E(ANGL)=1719.072 | | E(DIHE)=1088.660 E(IMPR)=197.958 E(VDW )=843.498 E(ELEC)=-24313.988 | | E(HARM)=1544.684 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=67.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9546.186 E(kin)=6698.170 temperature=301.626 | | Etotal =-16244.355 grad(E)=28.910 E(BOND)=2503.671 E(ANGL)=1828.204 | | E(DIHE)=1086.633 E(IMPR)=194.928 E(VDW )=741.946 E(ELEC)=-24323.337 | | E(HARM)=1644.926 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=66.832 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.852 E(kin)=85.245 temperature=3.839 | | Etotal =103.770 grad(E)=0.538 E(BOND)=103.074 E(ANGL)=55.429 | | E(DIHE)=4.659 E(IMPR)=1.850 E(VDW )=59.426 E(ELEC)=99.607 | | E(HARM)=52.334 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=3.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9859.193 E(kin)=6520.497 temperature=293.625 | | Etotal =-16379.689 grad(E)=28.571 E(BOND)=2468.184 E(ANGL)=1796.922 | | E(DIHE)=1081.297 E(IMPR)=189.273 E(VDW )=765.687 E(ELEC)=-24358.187 | | E(HARM)=1600.151 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=64.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=873.266 E(kin)=335.491 temperature=15.108 | | Etotal =635.005 grad(E)=1.253 E(BOND)=163.928 E(ANGL)=123.460 | | E(DIHE)=4.804 E(IMPR)=8.130 E(VDW )=102.536 E(ELEC)=198.300 | | E(HARM)=327.732 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=5.538 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71142 3.82936 -12.84868 velocity [A/ps] : -0.01308 0.04811 -0.00882 ang. mom. [amu A/ps] :-154532.36241 485894.30243 65247.59411 kin. ener. [Kcal/mol] : 1.14126 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: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2980 atoms have been selected out of 7450 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71142 3.82936 -12.84868 velocity [A/ps] : -0.02860 -0.01987 0.01212 ang. mom. [amu A/ps] : 209237.77425 16559.09607 193287.70909 kin. ener. [Kcal/mol] : 0.60524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71142 3.82936 -12.84868 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)=-9149.919 E(kin)=8850.525 temperature=398.549 | | Etotal =-18000.444 grad(E)=27.391 E(BOND)=2384.704 E(ANGL)=1719.072 | | E(DIHE)=1088.660 E(IMPR)=197.958 E(VDW )=843.498 E(ELEC)=-24313.988 | | E(HARM)=0.000 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=67.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4752.028 E(kin)=8690.890 temperature=391.361 | | Etotal =-13442.918 grad(E)=34.495 E(BOND)=3434.019 E(ANGL)=2489.172 | | E(DIHE)=1106.026 E(IMPR)=231.188 E(VDW )=627.576 E(ELEC)=-23806.404 | | E(HARM)=2403.716 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=63.183 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6558.912 E(kin)=8163.764 temperature=367.624 | | Etotal =-14722.676 grad(E)=32.642 E(BOND)=3064.882 E(ANGL)=2246.794 | | E(DIHE)=1090.802 E(IMPR)=206.773 E(VDW )=780.839 E(ELEC)=-24049.783 | | E(HARM)=1846.127 E(CDIH)=14.515 E(NCS )=0.000 E(NOE )=76.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1473.264 E(kin)=384.100 temperature=17.296 | | Etotal =1276.813 grad(E)=1.742 E(BOND)=236.345 E(ANGL)=180.782 | | E(DIHE)=8.848 E(IMPR)=13.368 E(VDW )=149.442 E(ELEC)=247.820 | | E(HARM)=808.985 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=9.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4932.243 E(kin)=8900.462 temperature=400.798 | | Etotal =-13832.705 grad(E)=34.826 E(BOND)=3442.974 E(ANGL)=2499.221 | | E(DIHE)=1085.606 E(IMPR)=222.641 E(VDW )=889.444 E(ELEC)=-24164.625 | | E(HARM)=2101.662 E(CDIH)=15.092 E(NCS )=0.000 E(NOE )=75.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4803.985 E(kin)=8919.225 temperature=401.643 | | Etotal =-13723.210 grad(E)=34.370 E(BOND)=3359.345 E(ANGL)=2418.934 | | E(DIHE)=1091.460 E(IMPR)=214.544 E(VDW )=760.245 E(ELEC)=-23802.659 | | E(HARM)=2146.482 E(CDIH)=16.203 E(NCS )=0.000 E(NOE )=72.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.765 E(kin)=125.550 temperature=5.654 | | Etotal =156.884 grad(E)=0.695 E(BOND)=109.870 E(ANGL)=89.943 | | E(DIHE)=8.116 E(IMPR)=11.263 E(VDW )=76.102 E(ELEC)=134.792 | | E(HARM)=89.164 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=7.005 | | 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)=-5681.448 E(kin)=8541.495 temperature=384.633 | | Etotal =-14222.943 grad(E)=33.506 E(BOND)=3212.113 E(ANGL)=2332.864 | | E(DIHE)=1091.131 E(IMPR)=210.658 E(VDW )=770.542 E(ELEC)=-23926.221 | | E(HARM)=1996.304 E(CDIH)=15.359 E(NCS )=0.000 E(NOE )=74.306 | | 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 100 steps ----------------------- | E(kin)+E(total)=1363.436 E(kin)=473.633 temperature=21.328 | | Etotal =1037.865 grad(E)=1.583 E(BOND)=235.886 E(ANGL)=166.716 | | E(DIHE)=8.496 E(IMPR)=12.957 E(VDW )=119.031 E(ELEC)=234.647 | | E(HARM)=594.774 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=8.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4994.991 E(kin)=8876.486 temperature=399.718 | | Etotal =-13871.477 grad(E)=34.005 E(BOND)=3233.111 E(ANGL)=2513.908 | | E(DIHE)=1073.078 E(IMPR)=224.576 E(VDW )=726.475 E(ELEC)=-23826.546 | | E(HARM)=2101.567 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=63.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4994.464 E(kin)=8889.792 temperature=400.317 | | Etotal =-13884.255 grad(E)=34.199 E(BOND)=3316.470 E(ANGL)=2407.360 | | E(DIHE)=1079.695 E(IMPR)=214.147 E(VDW )=817.028 E(ELEC)=-23892.958 | | E(HARM)=2080.655 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=77.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.191 E(kin)=98.419 temperature=4.432 | | Etotal =96.181 grad(E)=0.548 E(BOND)=95.663 E(ANGL)=75.583 | | E(DIHE)=2.936 E(IMPR)=12.385 E(VDW )=74.293 E(ELEC)=109.923 | | E(HARM)=17.323 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5452.453 E(kin)=8657.594 temperature=389.861 | | Etotal =-14110.047 grad(E)=33.737 E(BOND)=3246.899 E(ANGL)=2357.696 | | E(DIHE)=1087.319 E(IMPR)=211.821 E(VDW )=786.038 E(ELEC)=-23915.133 | | E(HARM)=2024.421 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=75.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1159.427 E(kin)=423.956 temperature=19.091 | | Etotal =864.109 grad(E)=1.370 E(BOND)=206.314 E(ANGL)=147.197 | | E(DIHE)=8.948 E(IMPR)=12.874 E(VDW )=108.469 E(ELEC)=202.435 | | E(HARM)=487.359 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=8.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5165.000 E(kin)=9103.760 temperature=409.953 | | Etotal =-14268.759 grad(E)=33.046 E(BOND)=3162.749 E(ANGL)=2277.885 | | E(DIHE)=1089.456 E(IMPR)=212.727 E(VDW )=756.714 E(ELEC)=-23849.318 | | E(HARM)=1981.597 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=81.149 | | 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)=-5031.439 E(kin)=8916.034 temperature=401.499 | | Etotal =-13947.473 grad(E)=34.124 E(BOND)=3307.960 E(ANGL)=2401.435 | | E(DIHE)=1082.125 E(IMPR)=214.634 E(VDW )=779.346 E(ELEC)=-23917.117 | | E(HARM)=2093.879 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=73.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.223 E(kin)=112.803 temperature=5.080 | | Etotal =140.549 grad(E)=0.637 E(BOND)=109.892 E(ANGL)=66.595 | | E(DIHE)=7.951 E(IMPR)=4.427 E(VDW )=24.839 E(ELEC)=107.126 | | E(HARM)=58.181 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=6.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5347.200 E(kin)=8722.204 temperature=392.771 | | Etotal =-14069.404 grad(E)=33.834 E(BOND)=3262.164 E(ANGL)=2368.631 | | E(DIHE)=1086.021 E(IMPR)=212.524 E(VDW )=784.365 E(ELEC)=-23915.629 | | E(HARM)=2041.786 E(CDIH)=15.852 E(NCS )=0.000 E(NOE )=74.884 | | 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 200 steps ----------------------- | E(kin)+E(total)=1021.046 E(kin)=387.954 temperature=17.470 | | Etotal =754.922 grad(E)=1.240 E(BOND)=188.791 E(ANGL)=133.107 | | E(DIHE)=8.995 E(IMPR)=11.432 E(VDW )=94.799 E(ELEC)=183.316 | | E(HARM)=424.134 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=7.661 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71134 3.82914 -12.85346 velocity [A/ps] : 0.02200 -0.00507 -0.01388 ang. mom. [amu A/ps] :-166723.72096 74162.36840 3577.48082 kin. ener. [Kcal/mol] : 0.31270 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: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2980 atoms have been selected out of 7450 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71134 3.82914 -12.85346 velocity [A/ps] : -0.00711 -0.01496 0.05514 ang. mom. [amu A/ps] : -21709.18023 -92502.88067-421504.20468 kin. ener. [Kcal/mol] : 1.47543 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71134 3.82914 -12.85346 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)=-5168.096 E(kin)=11082.261 temperature=499.047 | | Etotal =-16250.357 grad(E)=32.520 E(BOND)=3162.749 E(ANGL)=2277.885 | | E(DIHE)=1089.456 E(IMPR)=212.727 E(VDW )=756.714 E(ELEC)=-23849.318 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=81.149 | | 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 801945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-251.558 E(kin)=10916.407 temperature=491.578 | | Etotal =-11167.965 grad(E)=38.724 E(BOND)=4048.997 E(ANGL)=3081.847 | | E(DIHE)=1087.750 E(IMPR)=252.382 E(VDW )=486.794 E(ELEC)=-23127.017 | | E(HARM)=2906.867 E(CDIH)=21.164 E(NCS )=0.000 E(NOE )=73.251 | | 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)=-2405.251 E(kin)=10296.758 temperature=463.675 | | Etotal =-12702.010 grad(E)=36.814 E(BOND)=3754.263 E(ANGL)=2803.014 | | E(DIHE)=1087.696 E(IMPR)=229.135 E(VDW )=728.464 E(ELEC)=-23623.626 | | E(HARM)=2208.632 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=90.508 | | 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)=1661.364 E(kin)=384.708 temperature=17.324 | | Etotal =1503.383 grad(E)=1.546 E(BOND)=260.504 E(ANGL)=197.058 | | E(DIHE)=6.840 E(IMPR)=13.296 E(VDW )=157.567 E(ELEC)=306.693 | | E(HARM)=983.941 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=8.928 | | 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 802172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-269.794 E(kin)=11049.643 temperature=497.578 | | Etotal =-11319.437 grad(E)=39.062 E(BOND)=4165.576 E(ANGL)=3186.313 | | E(DIHE)=1094.036 E(IMPR)=266.417 E(VDW )=806.935 E(ELEC)=-23546.961 | | E(HARM)=2590.041 E(CDIH)=21.352 E(NCS )=0.000 E(NOE )=96.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-220.560 E(kin)=11111.247 temperature=500.352 | | Etotal =-11331.807 grad(E)=38.713 E(BOND)=4090.205 E(ANGL)=3032.810 | | E(DIHE)=1089.523 E(IMPR)=261.184 E(VDW )=650.375 E(ELEC)=-23164.487 | | E(HARM)=2600.469 E(CDIH)=21.070 E(NCS )=0.000 E(NOE )=87.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.744 E(kin)=133.217 temperature=5.999 | | Etotal =146.474 grad(E)=0.698 E(BOND)=112.804 E(ANGL)=82.533 | | E(DIHE)=3.398 E(IMPR)=8.451 E(VDW )=95.697 E(ELEC)=131.629 | | E(HARM)=104.492 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1312.906 E(kin)=10704.003 temperature=482.013 | | Etotal =-12016.908 grad(E)=37.763 E(BOND)=3922.234 E(ANGL)=2917.912 | | E(DIHE)=1088.610 E(IMPR)=245.160 E(VDW )=689.420 E(ELEC)=-23394.056 | | E(HARM)=2404.551 E(CDIH)=20.487 E(NCS )=0.000 E(NOE )=88.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1604.759 E(kin)=498.719 temperature=22.458 | | Etotal =1268.926 grad(E)=1.530 E(BOND)=261.740 E(ANGL)=189.798 | | E(DIHE)=5.477 E(IMPR)=19.517 E(VDW )=136.078 E(ELEC)=329.235 | | E(HARM)=726.576 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=7.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-425.979 E(kin)=11052.133 temperature=497.690 | | Etotal =-11478.112 grad(E)=38.776 E(BOND)=4087.036 E(ANGL)=3025.675 | | E(DIHE)=1082.102 E(IMPR)=221.851 E(VDW )=745.389 E(ELEC)=-23229.207 | | E(HARM)=2504.314 E(CDIH)=15.222 E(NCS )=0.000 E(NOE )=69.508 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-362.561 E(kin)=11128.849 temperature=501.145 | | Etotal =-11491.410 grad(E)=38.562 E(BOND)=4059.514 E(ANGL)=2998.420 | | E(DIHE)=1091.608 E(IMPR)=241.962 E(VDW )=780.450 E(ELEC)=-23329.774 | | E(HARM)=2561.293 E(CDIH)=17.051 E(NCS )=0.000 E(NOE )=88.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.668 E(kin)=83.011 temperature=3.738 | | Etotal =83.515 grad(E)=0.360 E(BOND)=71.174 E(ANGL)=67.238 | | E(DIHE)=3.512 E(IMPR)=10.487 E(VDW )=40.413 E(ELEC)=99.085 | | E(HARM)=38.286 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=15.706 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-996.124 E(kin)=10845.618 temperature=488.390 | | Etotal =-11841.742 grad(E)=38.029 E(BOND)=3967.994 E(ANGL)=2944.748 | | E(DIHE)=1089.609 E(IMPR)=244.094 E(VDW )=719.763 E(ELEC)=-23372.629 | | E(HARM)=2456.798 E(CDIH)=19.341 E(NCS )=0.000 E(NOE )=88.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1384.960 E(kin)=456.312 temperature=20.548 | | Etotal =1066.367 grad(E)=1.321 E(BOND)=227.043 E(ANGL)=164.204 | | E(DIHE)=5.110 E(IMPR)=17.113 E(VDW )=121.370 E(ELEC)=276.504 | | E(HARM)=598.239 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=10.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-425.503 E(kin)=11304.573 temperature=509.058 | | Etotal =-11730.076 grad(E)=37.580 E(BOND)=3865.751 E(ANGL)=2982.241 | | E(DIHE)=1098.860 E(IMPR)=225.369 E(VDW )=756.199 E(ELEC)=-23255.478 | | E(HARM)=2462.568 E(CDIH)=30.217 E(NCS )=0.000 E(NOE )=104.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-390.672 E(kin)=11107.593 temperature=500.187 | | Etotal =-11498.265 grad(E)=38.455 E(BOND)=4032.532 E(ANGL)=3015.987 | | E(DIHE)=1088.619 E(IMPR)=223.999 E(VDW )=712.345 E(ELEC)=-23256.771 | | E(HARM)=2569.741 E(CDIH)=21.541 E(NCS )=0.000 E(NOE )=93.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.634 E(kin)=91.302 temperature=4.111 | | Etotal =95.680 grad(E)=0.446 E(BOND)=97.239 E(ANGL)=66.100 | | E(DIHE)=4.573 E(IMPR)=3.227 E(VDW )=39.261 E(ELEC)=68.444 | | E(HARM)=53.548 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=8.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-844.761 E(kin)=10911.112 temperature=491.340 | | Etotal =-11755.873 grad(E)=38.136 E(BOND)=3984.129 E(ANGL)=2962.558 | | E(DIHE)=1089.362 E(IMPR)=239.070 E(VDW )=717.909 E(ELEC)=-23343.664 | | E(HARM)=2485.034 E(CDIH)=19.891 E(NCS )=0.000 E(NOE )=89.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1227.825 E(kin)=413.664 temperature=18.628 | | Etotal =936.624 grad(E)=1.180 E(BOND)=204.465 E(ANGL)=149.218 | | E(DIHE)=5.000 E(IMPR)=17.262 E(VDW )=106.975 E(ELEC)=247.040 | | E(HARM)=521.082 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=10.583 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.04809 0.01032 0.04988 ang. mom. [amu A/ps] : 141112.67727 185392.78540 -66471.75468 kin. ener. [Kcal/mol] : 2.18440 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: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7450 SELRPN: 0 atoms have been selected out of 7450 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.04893 0.05148 0.02120 ang. mom. [amu A/ps] :-213197.06249 -14234.21226 -54596.08314 kin. ener. [Kcal/mol] : 2.44576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 20974 exclusions, 7575 interactions(1-4) and 13399 GB exclusions NBONDS: found 802168 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)=-857.517 E(kin)=11137.408 temperature=501.530 | | Etotal =-11994.925 grad(E)=37.094 E(BOND)=3865.751 E(ANGL)=2982.241 | | E(DIHE)=3296.579 E(IMPR)=225.369 E(VDW )=756.199 E(ELEC)=-23255.478 | | E(HARM)=0.000 E(CDIH)=30.217 E(NCS )=0.000 E(NOE )=104.198 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-630.917 E(kin)=11132.524 temperature=501.310 | | Etotal =-11763.440 grad(E)=37.197 E(BOND)=3768.159 E(ANGL)=3204.003 | | E(DIHE)=2844.787 E(IMPR)=291.099 E(VDW )=565.789 E(ELEC)=-22580.376 | | E(HARM)=0.000 E(CDIH)=24.866 E(NCS )=0.000 E(NOE )=118.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-656.409 E(kin)=11076.028 temperature=498.766 | | Etotal =-11732.437 grad(E)=37.216 E(BOND)=3834.964 E(ANGL)=3184.537 | | E(DIHE)=3021.588 E(IMPR)=252.658 E(VDW )=743.848 E(ELEC)=-22913.815 | | E(HARM)=0.000 E(CDIH)=23.371 E(NCS )=0.000 E(NOE )=120.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.719 E(kin)=118.256 temperature=5.325 | | Etotal =169.777 grad(E)=0.305 E(BOND)=98.220 E(ANGL)=78.543 | | E(DIHE)=121.125 E(IMPR)=16.838 E(VDW )=154.140 E(ELEC)=249.245 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=8.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-904.496 E(kin)=11203.435 temperature=504.503 | | Etotal =-12107.931 grad(E)=37.050 E(BOND)=3640.495 E(ANGL)=3290.479 | | E(DIHE)=2748.071 E(IMPR)=310.857 E(VDW )=391.590 E(ELEC)=-22674.811 | | E(HARM)=0.000 E(CDIH)=37.405 E(NCS )=0.000 E(NOE )=147.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-811.263 E(kin)=11138.935 temperature=501.599 | | Etotal =-11950.197 grad(E)=37.049 E(BOND)=3783.038 E(ANGL)=3266.214 | | E(DIHE)=2778.311 E(IMPR)=302.721 E(VDW )=449.050 E(ELEC)=-22694.808 | | E(HARM)=0.000 E(CDIH)=30.619 E(NCS )=0.000 E(NOE )=134.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.592 E(kin)=67.789 temperature=3.053 | | Etotal =90.368 grad(E)=0.212 E(BOND)=86.021 E(ANGL)=54.792 | | E(DIHE)=22.140 E(IMPR)=7.114 E(VDW )=62.415 E(ELEC)=59.205 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=12.498 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-733.836 E(kin)=11107.481 temperature=500.182 | | Etotal =-11841.317 grad(E)=37.133 E(BOND)=3809.001 E(ANGL)=3225.375 | | E(DIHE)=2899.950 E(IMPR)=277.689 E(VDW )=596.449 E(ELEC)=-22804.311 | | E(HARM)=0.000 E(CDIH)=26.995 E(NCS )=0.000 E(NOE )=127.536 | | 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)=145.957 E(kin)=101.387 temperature=4.566 | | Etotal =174.213 grad(E)=0.276 E(BOND)=95.903 E(ANGL)=79.078 | | E(DIHE)=149.588 E(IMPR)=28.172 E(VDW )=188.557 E(ELEC)=211.672 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=12.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1056.564 E(kin)=11168.380 temperature=502.925 | | Etotal =-12224.943 grad(E)=37.034 E(BOND)=3620.075 E(ANGL)=3213.169 | | E(DIHE)=2757.781 E(IMPR)=286.545 E(VDW )=541.501 E(ELEC)=-22821.361 | | E(HARM)=0.000 E(CDIH)=22.459 E(NCS )=0.000 E(NOE )=154.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1071.339 E(kin)=11122.341 temperature=500.852 | | Etotal =-12193.680 grad(E)=36.856 E(BOND)=3739.791 E(ANGL)=3311.418 | | E(DIHE)=2735.951 E(IMPR)=305.845 E(VDW )=456.597 E(ELEC)=-22908.859 | | E(HARM)=0.000 E(CDIH)=25.890 E(NCS )=0.000 E(NOE )=139.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.430 E(kin)=71.953 temperature=3.240 | | Etotal =67.925 grad(E)=0.217 E(BOND)=86.995 E(ANGL)=50.898 | | E(DIHE)=11.685 E(IMPR)=14.612 E(VDW )=46.183 E(ELEC)=60.965 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-846.337 E(kin)=11112.434 temperature=500.405 | | Etotal =-11958.771 grad(E)=37.040 E(BOND)=3785.931 E(ANGL)=3254.056 | | E(DIHE)=2845.284 E(IMPR)=287.075 E(VDW )=549.832 E(ELEC)=-22839.161 | | E(HARM)=0.000 E(CDIH)=26.626 E(NCS )=0.000 E(NOE )=131.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.344 E(kin)=92.885 temperature=4.183 | | Etotal =222.176 grad(E)=0.289 E(BOND)=98.584 E(ANGL)=81.717 | | E(DIHE)=144.706 E(IMPR)=27.865 E(VDW )=169.587 E(ELEC)=183.134 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=12.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1455.543 E(kin)=11277.486 temperature=507.838 | | Etotal =-12733.029 grad(E)=36.472 E(BOND)=3612.584 E(ANGL)=3318.986 | | E(DIHE)=2719.730 E(IMPR)=306.370 E(VDW )=403.880 E(ELEC)=-23286.942 | | E(HARM)=0.000 E(CDIH)=43.211 E(NCS )=0.000 E(NOE )=149.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1234.865 E(kin)=11155.128 temperature=502.328 | | Etotal =-12389.993 grad(E)=36.733 E(BOND)=3721.831 E(ANGL)=3301.456 | | E(DIHE)=2733.793 E(IMPR)=299.761 E(VDW )=460.200 E(ELEC)=-23078.462 | | E(HARM)=0.000 E(CDIH)=29.850 E(NCS )=0.000 E(NOE )=141.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.586 E(kin)=90.601 temperature=4.080 | | Etotal =173.099 grad(E)=0.201 E(BOND)=83.672 E(ANGL)=63.380 | | E(DIHE)=10.444 E(IMPR)=12.115 E(VDW )=49.053 E(ELEC)=98.549 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=11.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-943.469 E(kin)=11123.108 temperature=500.886 | | Etotal =-12066.577 grad(E)=36.963 E(BOND)=3769.906 E(ANGL)=3265.906 | | E(DIHE)=2817.411 E(IMPR)=290.246 E(VDW )=527.424 E(ELEC)=-22898.986 | | E(HARM)=0.000 E(CDIH)=27.432 E(NCS )=0.000 E(NOE )=134.084 | | 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 200 steps ----------------------- | E(kin)+E(total)=252.012 E(kin)=94.152 temperature=4.240 | | Etotal =281.742 grad(E)=0.301 E(BOND)=99.044 E(ANGL)=80.211 | | E(DIHE)=134.398 E(IMPR)=25.479 E(VDW )=153.876 E(ELEC)=195.752 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=13.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 821670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1669.220 E(kin)=11141.987 temperature=501.736 | | Etotal =-12811.207 grad(E)=36.473 E(BOND)=3664.176 E(ANGL)=3254.407 | | E(DIHE)=2750.569 E(IMPR)=284.850 E(VDW )=431.870 E(ELEC)=-23350.554 | | E(HARM)=0.000 E(CDIH)=25.624 E(NCS )=0.000 E(NOE )=127.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1563.050 E(kin)=11126.294 temperature=501.030 | | Etotal =-12689.344 grad(E)=36.464 E(BOND)=3688.178 E(ANGL)=3302.524 | | E(DIHE)=2735.713 E(IMPR)=303.944 E(VDW )=478.827 E(ELEC)=-23356.765 | | E(HARM)=0.000 E(CDIH)=28.491 E(NCS )=0.000 E(NOE )=129.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.414 E(kin)=59.950 temperature=2.700 | | Etotal =74.758 grad(E)=0.142 E(BOND)=80.587 E(ANGL)=32.427 | | E(DIHE)=15.399 E(IMPR)=7.226 E(VDW )=48.541 E(ELEC)=62.457 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=13.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1067.385 E(kin)=11123.745 temperature=500.915 | | Etotal =-12191.130 grad(E)=36.864 E(BOND)=3753.560 E(ANGL)=3273.230 | | E(DIHE)=2801.071 E(IMPR)=292.986 E(VDW )=517.704 E(ELEC)=-22990.542 | | E(HARM)=0.000 E(CDIH)=27.644 E(NCS )=0.000 E(NOE )=133.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=335.469 E(kin)=88.386 temperature=3.980 | | Etotal =355.914 grad(E)=0.341 E(BOND)=101.071 E(ANGL)=74.645 | | E(DIHE)=124.762 E(IMPR)=23.661 E(VDW )=140.682 E(ELEC)=254.882 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=13.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 838099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1876.540 E(kin)=11017.129 temperature=496.114 | | Etotal =-12893.669 grad(E)=36.396 E(BOND)=3667.565 E(ANGL)=3346.540 | | E(DIHE)=2725.185 E(IMPR)=315.865 E(VDW )=571.925 E(ELEC)=-23659.310 | | E(HARM)=0.000 E(CDIH)=28.569 E(NCS )=0.000 E(NOE )=109.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1741.396 E(kin)=11125.606 temperature=500.999 | | Etotal =-12867.002 grad(E)=36.310 E(BOND)=3661.658 E(ANGL)=3248.774 | | E(DIHE)=2734.303 E(IMPR)=302.033 E(VDW )=496.054 E(ELEC)=-23469.655 | | E(HARM)=0.000 E(CDIH)=29.606 E(NCS )=0.000 E(NOE )=130.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.621 E(kin)=62.587 temperature=2.818 | | Etotal =91.521 grad(E)=0.200 E(BOND)=73.198 E(ANGL)=44.157 | | E(DIHE)=6.759 E(IMPR)=12.311 E(VDW )=37.833 E(ELEC)=97.764 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=13.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1179.720 E(kin)=11124.055 temperature=500.929 | | Etotal =-12303.775 grad(E)=36.771 E(BOND)=3738.243 E(ANGL)=3269.154 | | E(DIHE)=2789.943 E(IMPR)=294.494 E(VDW )=514.096 E(ELEC)=-23070.394 | | E(HARM)=0.000 E(CDIH)=27.971 E(NCS )=0.000 E(NOE )=132.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=396.878 E(kin)=84.637 temperature=3.811 | | Etotal =412.799 grad(E)=0.382 E(BOND)=102.854 E(ANGL)=71.072 | | E(DIHE)=116.611 E(IMPR)=22.431 E(VDW )=129.601 E(ELEC)=295.994 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=13.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 842608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1921.332 E(kin)=11030.692 temperature=496.725 | | Etotal =-12952.024 grad(E)=36.426 E(BOND)=3716.188 E(ANGL)=3308.405 | | E(DIHE)=2710.340 E(IMPR)=307.417 E(VDW )=619.102 E(ELEC)=-23753.650 | | E(HARM)=0.000 E(CDIH)=23.145 E(NCS )=0.000 E(NOE )=117.030 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1951.193 E(kin)=11109.729 temperature=500.284 | | Etotal =-13060.922 grad(E)=36.089 E(BOND)=3639.124 E(ANGL)=3267.274 | | E(DIHE)=2708.083 E(IMPR)=306.040 E(VDW )=652.149 E(ELEC)=-23778.649 | | E(HARM)=0.000 E(CDIH)=25.862 E(NCS )=0.000 E(NOE )=119.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.039 E(kin)=65.933 temperature=2.969 | | Etotal =72.930 grad(E)=0.193 E(BOND)=66.346 E(ANGL)=42.779 | | E(DIHE)=8.395 E(IMPR)=5.296 E(VDW )=55.199 E(ELEC)=62.122 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=10.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1289.931 E(kin)=11122.009 temperature=500.837 | | Etotal =-12411.939 grad(E)=36.674 E(BOND)=3724.083 E(ANGL)=3268.885 | | E(DIHE)=2778.249 E(IMPR)=296.143 E(VDW )=533.818 E(ELEC)=-23171.573 | | E(HARM)=0.000 E(CDIH)=27.670 E(NCS )=0.000 E(NOE )=130.786 | | 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 350 steps ----------------------- | E(kin)+E(total)=456.356 E(kin)=82.379 temperature=3.710 | | Etotal =465.850 grad(E)=0.433 E(BOND)=104.401 E(ANGL)=67.761 | | E(DIHE)=111.742 E(IMPR)=21.251 E(VDW )=131.019 E(ELEC)=370.231 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=13.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 855361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 858314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 862782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2135.504 E(kin)=11170.278 temperature=503.010 | | Etotal =-13305.782 grad(E)=35.862 E(BOND)=3638.948 E(ANGL)=3171.759 | | E(DIHE)=2702.058 E(IMPR)=294.592 E(VDW )=551.356 E(ELEC)=-23811.055 | | E(HARM)=0.000 E(CDIH)=19.667 E(NCS )=0.000 E(NOE )=126.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.660 E(kin)=11131.189 temperature=501.250 | | Etotal =-13188.849 grad(E)=36.054 E(BOND)=3611.907 E(ANGL)=3229.995 | | E(DIHE)=2685.753 E(IMPR)=299.052 E(VDW )=635.900 E(ELEC)=-23800.276 | | E(HARM)=0.000 E(CDIH)=27.431 E(NCS )=0.000 E(NOE )=121.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.150 E(kin)=55.724 temperature=2.509 | | Etotal =77.984 grad(E)=0.215 E(BOND)=59.263 E(ANGL)=35.971 | | E(DIHE)=9.774 E(IMPR)=5.401 E(VDW )=37.868 E(ELEC)=63.083 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=4.473 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1385.897 E(kin)=11123.156 temperature=500.888 | | Etotal =-12509.053 grad(E)=36.596 E(BOND)=3710.061 E(ANGL)=3264.024 | | E(DIHE)=2766.687 E(IMPR)=296.507 E(VDW )=546.578 E(ELEC)=-23250.161 | | E(HARM)=0.000 E(CDIH)=27.640 E(NCS )=0.000 E(NOE )=129.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=497.338 E(kin)=79.595 temperature=3.584 | | Etotal =506.623 grad(E)=0.460 E(BOND)=106.548 E(ANGL)=65.915 | | E(DIHE)=108.964 E(IMPR)=19.993 E(VDW )=127.825 E(ELEC)=404.558 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=13.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 865583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2333.213 E(kin)=11082.255 temperature=499.046 | | Etotal =-13415.468 grad(E)=35.861 E(BOND)=3588.330 E(ANGL)=3137.936 | | E(DIHE)=2728.762 E(IMPR)=302.910 E(VDW )=510.398 E(ELEC)=-23827.149 | | E(HARM)=0.000 E(CDIH)=29.699 E(NCS )=0.000 E(NOE )=113.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2246.863 E(kin)=11126.294 temperature=501.030 | | Etotal =-13373.157 grad(E)=35.916 E(BOND)=3578.808 E(ANGL)=3204.392 | | E(DIHE)=2711.626 E(IMPR)=290.775 E(VDW )=511.091 E(ELEC)=-23810.878 | | E(HARM)=0.000 E(CDIH)=25.965 E(NCS )=0.000 E(NOE )=115.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.376 E(kin)=48.985 temperature=2.206 | | Etotal =82.332 grad(E)=0.162 E(BOND)=64.405 E(ANGL)=45.478 | | E(DIHE)=14.472 E(IMPR)=4.974 E(VDW )=16.848 E(ELEC)=47.131 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=16.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1481.560 E(kin)=11123.505 temperature=500.904 | | Etotal =-12605.064 grad(E)=36.521 E(BOND)=3695.477 E(ANGL)=3257.398 | | E(DIHE)=2760.569 E(IMPR)=295.870 E(VDW )=542.635 E(ELEC)=-23312.463 | | E(HARM)=0.000 E(CDIH)=27.454 E(NCS )=0.000 E(NOE )=127.996 | | 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 450 steps ----------------------- | E(kin)+E(total)=541.930 E(kin)=76.805 temperature=3.459 | | Etotal =550.134 grad(E)=0.487 E(BOND)=110.695 E(ANGL)=66.656 | | E(DIHE)=104.291 E(IMPR)=19.008 E(VDW )=121.160 E(ELEC)=420.453 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=14.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 877900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 885033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2322.854 E(kin)=11200.235 temperature=504.359 | | Etotal =-13523.090 grad(E)=35.619 E(BOND)=3507.580 E(ANGL)=3231.544 | | E(DIHE)=2693.711 E(IMPR)=308.426 E(VDW )=512.332 E(ELEC)=-23934.144 | | E(HARM)=0.000 E(CDIH)=31.637 E(NCS )=0.000 E(NOE )=125.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2357.588 E(kin)=11104.231 temperature=500.036 | | Etotal =-13461.819 grad(E)=35.839 E(BOND)=3564.361 E(ANGL)=3200.045 | | E(DIHE)=2712.710 E(IMPR)=302.499 E(VDW )=460.106 E(ELEC)=-23851.462 | | E(HARM)=0.000 E(CDIH)=28.059 E(NCS )=0.000 E(NOE )=121.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.579 E(kin)=67.367 temperature=3.034 | | Etotal =69.830 grad(E)=0.197 E(BOND)=49.603 E(ANGL)=52.001 | | E(DIHE)=11.958 E(IMPR)=5.229 E(VDW )=27.110 E(ELEC)=47.034 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=10.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1569.163 E(kin)=11121.577 temperature=500.817 | | Etotal =-12690.740 grad(E)=36.453 E(BOND)=3682.366 E(ANGL)=3251.663 | | E(DIHE)=2755.783 E(IMPR)=296.533 E(VDW )=534.382 E(ELEC)=-23366.363 | | E(HARM)=0.000 E(CDIH)=27.514 E(NCS )=0.000 E(NOE )=127.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=577.507 E(kin)=76.134 temperature=3.428 | | Etotal =582.179 grad(E)=0.509 E(BOND)=113.231 E(ANGL)=67.566 | | E(DIHE)=100.047 E(IMPR)=18.217 E(VDW )=117.891 E(ELEC)=430.663 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=14.317 | | 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 887705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2426.637 E(kin)=11124.597 temperature=500.953 | | Etotal =-13551.234 grad(E)=36.196 E(BOND)=3640.229 E(ANGL)=3160.405 | | E(DIHE)=2700.865 E(IMPR)=301.259 E(VDW )=446.380 E(ELEC)=-23955.863 | | E(HARM)=0.000 E(CDIH)=25.281 E(NCS )=0.000 E(NOE )=130.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2332.056 E(kin)=11117.869 temperature=500.650 | | Etotal =-13449.925 grad(E)=35.869 E(BOND)=3573.444 E(ANGL)=3202.657 | | E(DIHE)=2696.097 E(IMPR)=300.859 E(VDW )=422.607 E(ELEC)=-23793.634 | | E(HARM)=0.000 E(CDIH)=26.085 E(NCS )=0.000 E(NOE )=121.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.268 E(kin)=57.960 temperature=2.610 | | Etotal =82.724 grad(E)=0.215 E(BOND)=63.460 E(ANGL)=41.020 | | E(DIHE)=5.946 E(IMPR)=12.194 E(VDW )=56.050 E(ELEC)=81.564 | | E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=6.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1638.517 E(kin)=11121.240 temperature=500.802 | | Etotal =-12759.757 grad(E)=36.400 E(BOND)=3672.464 E(ANGL)=3247.208 | | E(DIHE)=2750.357 E(IMPR)=296.926 E(VDW )=524.221 E(ELEC)=-23405.206 | | E(HARM)=0.000 E(CDIH)=27.384 E(NCS )=0.000 E(NOE )=126.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=592.880 E(kin)=74.672 temperature=3.363 | | Etotal =596.972 grad(E)=0.518 E(BOND)=114.028 E(ANGL)=67.094 | | E(DIHE)=96.938 E(IMPR)=17.798 E(VDW )=118.122 E(ELEC)=429.304 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=13.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2496.406 E(kin)=11059.322 temperature=498.014 | | Etotal =-13555.728 grad(E)=35.783 E(BOND)=3524.854 E(ANGL)=3278.486 | | E(DIHE)=2665.890 E(IMPR)=314.848 E(VDW )=440.066 E(ELEC)=-23932.341 | | E(HARM)=0.000 E(CDIH)=45.001 E(NCS )=0.000 E(NOE )=107.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2470.486 E(kin)=11108.263 temperature=500.218 | | Etotal =-13578.749 grad(E)=35.761 E(BOND)=3555.183 E(ANGL)=3197.108 | | E(DIHE)=2693.111 E(IMPR)=304.956 E(VDW )=443.380 E(ELEC)=-23916.399 | | E(HARM)=0.000 E(CDIH)=28.030 E(NCS )=0.000 E(NOE )=115.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.473 E(kin)=54.346 temperature=2.447 | | Etotal =56.212 grad(E)=0.189 E(BOND)=49.244 E(ANGL)=41.334 | | E(DIHE)=18.295 E(IMPR)=6.972 E(VDW )=18.217 E(ELEC)=43.349 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=5.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1707.847 E(kin)=11120.159 temperature=500.753 | | Etotal =-12828.006 grad(E)=36.346 E(BOND)=3662.691 E(ANGL)=3243.033 | | E(DIHE)=2745.587 E(IMPR)=297.595 E(VDW )=517.484 E(ELEC)=-23447.805 | | E(HARM)=0.000 E(CDIH)=27.438 E(NCS )=0.000 E(NOE )=125.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=612.492 E(kin)=73.282 temperature=3.300 | | Etotal =614.963 grad(E)=0.529 E(BOND)=114.768 E(ANGL)=66.787 | | E(DIHE)=94.298 E(IMPR)=17.301 E(VDW )=115.399 E(ELEC)=434.813 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=13.719 | | 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 911418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2561.817 E(kin)=11081.771 temperature=499.025 | | Etotal =-13643.589 grad(E)=35.791 E(BOND)=3600.247 E(ANGL)=3181.346 | | E(DIHE)=2659.093 E(IMPR)=303.602 E(VDW )=450.821 E(ELEC)=-23973.747 | | E(HARM)=0.000 E(CDIH)=24.898 E(NCS )=0.000 E(NOE )=110.150 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2475.805 E(kin)=11113.234 temperature=500.442 | | Etotal =-13589.039 grad(E)=35.825 E(BOND)=3555.906 E(ANGL)=3216.031 | | E(DIHE)=2674.435 E(IMPR)=314.147 E(VDW )=399.766 E(ELEC)=-23889.815 | | E(HARM)=0.000 E(CDIH)=27.106 E(NCS )=0.000 E(NOE )=113.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.762 E(kin)=57.457 temperature=2.587 | | Etotal =81.230 grad(E)=0.245 E(BOND)=42.946 E(ANGL)=43.183 | | E(DIHE)=9.520 E(IMPR)=8.195 E(VDW )=27.378 E(ELEC)=65.912 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=8.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1766.921 E(kin)=11119.626 temperature=500.729 | | Etotal =-12886.547 grad(E)=36.306 E(BOND)=3654.476 E(ANGL)=3240.956 | | E(DIHE)=2740.113 E(IMPR)=298.868 E(VDW )=508.429 E(ELEC)=-23481.806 | | E(HARM)=0.000 E(CDIH)=27.413 E(NCS )=0.000 E(NOE )=125.004 | | 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 650 steps ----------------------- | E(kin)+E(total)=623.201 E(kin)=72.212 temperature=3.252 | | Etotal =625.076 grad(E)=0.531 E(BOND)=114.499 E(ANGL)=65.671 | | E(DIHE)=92.599 E(IMPR)=17.347 E(VDW )=115.474 E(ELEC)=434.426 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=13.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2570.310 E(kin)=11049.904 temperature=497.590 | | Etotal =-13620.213 grad(E)=35.961 E(BOND)=3658.563 E(ANGL)=3147.584 | | E(DIHE)=2699.689 E(IMPR)=311.657 E(VDW )=525.143 E(ELEC)=-24118.025 | | E(HARM)=0.000 E(CDIH)=36.419 E(NCS )=0.000 E(NOE )=118.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.523 E(kin)=11103.900 temperature=500.021 | | Etotal =-13686.423 grad(E)=35.751 E(BOND)=3546.701 E(ANGL)=3241.396 | | E(DIHE)=2675.135 E(IMPR)=309.801 E(VDW )=464.711 E(ELEC)=-24066.463 | | E(HARM)=0.000 E(CDIH)=30.585 E(NCS )=0.000 E(NOE )=111.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.957 E(kin)=55.192 temperature=2.485 | | Etotal =59.953 grad(E)=0.340 E(BOND)=57.096 E(ANGL)=59.388 | | E(DIHE)=13.533 E(IMPR)=9.995 E(VDW )=23.270 E(ELEC)=48.051 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=7.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1825.178 E(kin)=11118.503 temperature=500.679 | | Etotal =-12943.681 grad(E)=36.266 E(BOND)=3646.778 E(ANGL)=3240.987 | | E(DIHE)=2735.472 E(IMPR)=299.649 E(VDW )=505.306 E(ELEC)=-23523.567 | | E(HARM)=0.000 E(CDIH)=27.639 E(NCS )=0.000 E(NOE )=124.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=636.219 E(kin)=71.246 temperature=3.208 | | Etotal =636.792 grad(E)=0.539 E(BOND)=114.790 E(ANGL)=65.242 | | E(DIHE)=90.859 E(IMPR)=17.161 E(VDW )=112.014 E(ELEC)=445.064 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=13.884 | | 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 932531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2741.537 E(kin)=11125.376 temperature=500.988 | | Etotal =-13866.912 grad(E)=35.427 E(BOND)=3519.950 E(ANGL)=3218.972 | | E(DIHE)=2639.935 E(IMPR)=342.730 E(VDW )=355.117 E(ELEC)=-24111.165 | | E(HARM)=0.000 E(CDIH)=25.284 E(NCS )=0.000 E(NOE )=142.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2614.626 E(kin)=11124.999 temperature=500.971 | | Etotal =-13739.626 grad(E)=35.751 E(BOND)=3549.766 E(ANGL)=3241.669 | | E(DIHE)=2669.517 E(IMPR)=333.713 E(VDW )=444.457 E(ELEC)=-24125.466 | | E(HARM)=0.000 E(CDIH)=25.761 E(NCS )=0.000 E(NOE )=120.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.840 E(kin)=67.767 temperature=3.052 | | Etotal =98.125 grad(E)=0.355 E(BOND)=47.261 E(ANGL)=48.803 | | E(DIHE)=18.031 E(IMPR)=8.316 E(VDW )=60.126 E(ELEC)=45.215 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=12.844 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1877.808 E(kin)=11118.936 temperature=500.698 | | Etotal =-12996.744 grad(E)=36.232 E(BOND)=3640.311 E(ANGL)=3241.033 | | E(DIHE)=2731.075 E(IMPR)=301.920 E(VDW )=501.249 E(ELEC)=-23563.694 | | E(HARM)=0.000 E(CDIH)=27.514 E(NCS )=0.000 E(NOE )=123.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=645.606 E(kin)=71.038 temperature=3.199 | | Etotal =646.941 grad(E)=0.544 E(BOND)=114.161 E(ANGL)=64.277 | | E(DIHE)=89.427 E(IMPR)=18.753 E(VDW )=110.373 E(ELEC)=455.582 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=13.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2911.298 E(kin)=11081.563 temperature=499.015 | | Etotal =-13992.861 grad(E)=35.155 E(BOND)=3475.506 E(ANGL)=3257.928 | | E(DIHE)=2634.222 E(IMPR)=328.064 E(VDW )=456.986 E(ELEC)=-24285.174 | | E(HARM)=0.000 E(CDIH)=20.272 E(NCS )=0.000 E(NOE )=119.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2834.561 E(kin)=11122.015 temperature=500.837 | | Etotal =-13956.576 grad(E)=35.483 E(BOND)=3518.634 E(ANGL)=3207.734 | | E(DIHE)=2643.769 E(IMPR)=328.099 E(VDW )=359.567 E(ELEC)=-24158.288 | | E(HARM)=0.000 E(CDIH)=25.166 E(NCS )=0.000 E(NOE )=118.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.240 E(kin)=56.912 temperature=2.563 | | Etotal =85.410 grad(E)=0.249 E(BOND)=44.504 E(ANGL)=51.281 | | E(DIHE)=7.151 E(IMPR)=9.114 E(VDW )=49.416 E(ELEC)=95.983 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=12.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1937.605 E(kin)=11119.128 temperature=500.707 | | Etotal =-13056.734 grad(E)=36.185 E(BOND)=3632.706 E(ANGL)=3238.951 | | E(DIHE)=2725.618 E(IMPR)=303.556 E(VDW )=492.394 E(ELEC)=-23600.856 | | E(HARM)=0.000 E(CDIH)=27.367 E(NCS )=0.000 E(NOE )=123.529 | | 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 800 steps ----------------------- | E(kin)+E(total)=666.872 E(kin)=70.243 temperature=3.163 | | Etotal =668.439 grad(E)=0.561 E(BOND)=114.933 E(ANGL)=64.052 | | E(DIHE)=89.147 E(IMPR)=19.366 E(VDW )=112.914 E(ELEC)=464.622 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=13.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3023.584 E(kin)=11122.332 temperature=500.851 | | Etotal =-14145.916 grad(E)=35.303 E(BOND)=3429.472 E(ANGL)=3185.546 | | E(DIHE)=2637.269 E(IMPR)=320.065 E(VDW )=584.929 E(ELEC)=-24448.161 | | E(HARM)=0.000 E(CDIH)=23.880 E(NCS )=0.000 E(NOE )=121.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2985.673 E(kin)=11118.739 temperature=500.689 | | Etotal =-14104.412 grad(E)=35.448 E(BOND)=3510.637 E(ANGL)=3170.281 | | E(DIHE)=2653.470 E(IMPR)=319.093 E(VDW )=483.257 E(ELEC)=-24382.992 | | E(HARM)=0.000 E(CDIH)=25.399 E(NCS )=0.000 E(NOE )=116.442 | | 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)=63.207 E(kin)=43.113 temperature=1.941 | | Etotal =67.227 grad(E)=0.161 E(BOND)=39.402 E(ANGL)=57.116 | | E(DIHE)=9.501 E(IMPR)=3.470 E(VDW )=48.802 E(ELEC)=72.501 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=7.865 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1999.256 E(kin)=11119.105 temperature=500.706 | | Etotal =-13118.362 grad(E)=36.142 E(BOND)=3625.525 E(ANGL)=3234.912 | | E(DIHE)=2721.374 E(IMPR)=304.470 E(VDW )=491.857 E(ELEC)=-23646.864 | | E(HARM)=0.000 E(CDIH)=27.252 E(NCS )=0.000 E(NOE )=123.112 | | 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 850 steps ----------------------- | E(kin)+E(total)=692.537 E(kin)=68.943 temperature=3.105 | | Etotal =693.947 grad(E)=0.572 E(BOND)=115.537 E(ANGL)=65.683 | | E(DIHE)=88.166 E(IMPR)=19.159 E(VDW )=110.201 E(ELEC)=487.188 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=13.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2910.347 E(kin)=11059.376 temperature=498.016 | | Etotal =-13969.723 grad(E)=35.723 E(BOND)=3545.627 E(ANGL)=3181.337 | | E(DIHE)=2690.963 E(IMPR)=323.391 E(VDW )=304.498 E(ELEC)=-24156.309 | | E(HARM)=0.000 E(CDIH)=30.334 E(NCS )=0.000 E(NOE )=110.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2968.978 E(kin)=11090.745 temperature=499.429 | | Etotal =-14059.723 grad(E)=35.444 E(BOND)=3509.632 E(ANGL)=3171.523 | | E(DIHE)=2677.946 E(IMPR)=312.851 E(VDW )=422.142 E(ELEC)=-24299.596 | | E(HARM)=0.000 E(CDIH)=30.542 E(NCS )=0.000 E(NOE )=115.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.420 E(kin)=56.488 temperature=2.544 | | Etotal =64.088 grad(E)=0.255 E(BOND)=48.432 E(ANGL)=41.402 | | E(DIHE)=19.710 E(IMPR)=13.824 E(VDW )=130.371 E(ELEC)=122.851 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=5.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2053.130 E(kin)=11117.530 temperature=500.635 | | Etotal =-13170.660 grad(E)=36.103 E(BOND)=3619.087 E(ANGL)=3231.390 | | E(DIHE)=2718.962 E(IMPR)=304.936 E(VDW )=487.984 E(ELEC)=-23683.127 | | E(HARM)=0.000 E(CDIH)=27.434 E(NCS )=0.000 E(NOE )=122.674 | | 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 900 steps ----------------------- | E(kin)+E(total)=708.777 E(kin)=68.619 temperature=3.090 | | Etotal =708.190 grad(E)=0.582 E(BOND)=115.941 E(ANGL)=66.187 | | E(DIHE)=86.383 E(IMPR)=18.999 E(VDW )=112.556 E(ELEC)=497.353 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=13.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2925.229 E(kin)=11185.512 temperature=503.696 | | Etotal =-14110.741 grad(E)=35.339 E(BOND)=3495.679 E(ANGL)=3173.209 | | E(DIHE)=2661.663 E(IMPR)=314.700 E(VDW )=366.376 E(ELEC)=-24265.684 | | E(HARM)=0.000 E(CDIH)=33.767 E(NCS )=0.000 E(NOE )=109.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2918.491 E(kin)=11107.023 temperature=500.162 | | Etotal =-14025.514 grad(E)=35.481 E(BOND)=3517.546 E(ANGL)=3208.662 | | E(DIHE)=2667.538 E(IMPR)=321.131 E(VDW )=297.335 E(ELEC)=-24182.299 | | E(HARM)=0.000 E(CDIH)=31.063 E(NCS )=0.000 E(NOE )=113.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.126 E(kin)=44.984 temperature=2.026 | | Etotal =50.406 grad(E)=0.184 E(BOND)=39.286 E(ANGL)=40.343 | | E(DIHE)=7.903 E(IMPR)=5.821 E(VDW )=46.235 E(ELEC)=42.520 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=4.474 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2098.675 E(kin)=11116.977 temperature=500.610 | | Etotal =-13215.652 grad(E)=36.070 E(BOND)=3613.743 E(ANGL)=3230.194 | | E(DIHE)=2716.255 E(IMPR)=305.788 E(VDW )=477.950 E(ELEC)=-23709.399 | | E(HARM)=0.000 E(CDIH)=27.625 E(NCS )=0.000 E(NOE )=122.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=716.451 E(kin)=67.622 temperature=3.045 | | Etotal =715.338 grad(E)=0.585 E(BOND)=115.456 E(ANGL)=65.281 | | E(DIHE)=84.878 E(IMPR)=18.890 E(VDW )=118.013 E(ELEC)=496.850 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=13.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2993.469 E(kin)=11043.249 temperature=497.290 | | Etotal =-14036.718 grad(E)=35.677 E(BOND)=3512.439 E(ANGL)=3260.170 | | E(DIHE)=2656.990 E(IMPR)=312.557 E(VDW )=330.597 E(ELEC)=-24243.434 | | E(HARM)=0.000 E(CDIH)=26.424 E(NCS )=0.000 E(NOE )=107.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3017.300 E(kin)=11109.088 temperature=500.255 | | Etotal =-14126.387 grad(E)=35.475 E(BOND)=3513.597 E(ANGL)=3187.771 | | E(DIHE)=2656.627 E(IMPR)=327.237 E(VDW )=345.272 E(ELEC)=-24300.655 | | E(HARM)=0.000 E(CDIH)=28.672 E(NCS )=0.000 E(NOE )=115.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.279 E(kin)=57.805 temperature=2.603 | | Etotal =68.679 grad(E)=0.118 E(BOND)=41.559 E(ANGL)=44.872 | | E(DIHE)=10.984 E(IMPR)=7.328 E(VDW )=35.142 E(ELEC)=36.479 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=13.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2144.606 E(kin)=11116.582 temperature=500.592 | | Etotal =-13261.189 grad(E)=36.041 E(BOND)=3608.735 E(ANGL)=3228.073 | | E(DIHE)=2713.274 E(IMPR)=306.861 E(VDW )=471.316 E(ELEC)=-23738.962 | | E(HARM)=0.000 E(CDIH)=27.678 E(NCS )=0.000 E(NOE )=121.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=726.541 E(kin)=67.187 temperature=3.026 | | Etotal =725.091 grad(E)=0.585 E(BOND)=115.006 E(ANGL)=65.074 | | E(DIHE)=83.780 E(IMPR)=19.066 E(VDW )=118.863 E(ELEC)=501.187 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=13.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2977.131 E(kin)=11039.985 temperature=497.143 | | Etotal =-14017.116 grad(E)=35.810 E(BOND)=3574.810 E(ANGL)=3216.308 | | E(DIHE)=2672.562 E(IMPR)=314.303 E(VDW )=489.465 E(ELEC)=-24415.438 | | E(HARM)=0.000 E(CDIH)=24.989 E(NCS )=0.000 E(NOE )=105.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3001.218 E(kin)=11101.352 temperature=499.906 | | Etotal =-14102.570 grad(E)=35.541 E(BOND)=3527.587 E(ANGL)=3216.182 | | E(DIHE)=2667.704 E(IMPR)=318.889 E(VDW )=359.073 E(ELEC)=-24325.179 | | E(HARM)=0.000 E(CDIH)=28.023 E(NCS )=0.000 E(NOE )=105.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.435 E(kin)=45.233 temperature=2.037 | | Etotal =49.780 grad(E)=0.149 E(BOND)=47.644 E(ANGL)=40.068 | | E(DIHE)=4.595 E(IMPR)=7.907 E(VDW )=72.728 E(ELEC)=69.952 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=11.143 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2185.397 E(kin)=11115.857 temperature=500.560 | | Etotal =-13301.255 grad(E)=36.017 E(BOND)=3604.871 E(ANGL)=3227.507 | | E(DIHE)=2711.104 E(IMPR)=307.434 E(VDW )=465.971 E(ELEC)=-23766.877 | | E(HARM)=0.000 E(CDIH)=27.694 E(NCS )=0.000 E(NOE )=121.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=732.144 E(kin)=66.386 temperature=2.989 | | Etotal =730.030 grad(E)=0.582 E(BOND)=114.032 E(ANGL)=64.155 | | E(DIHE)=82.341 E(IMPR)=18.861 E(VDW )=119.495 E(ELEC)=505.020 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=13.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2992.083 E(kin)=11061.502 temperature=498.112 | | Etotal =-14053.585 grad(E)=35.528 E(BOND)=3480.828 E(ANGL)=3253.759 | | E(DIHE)=2641.979 E(IMPR)=299.496 E(VDW )=277.846 E(ELEC)=-24167.357 | | E(HARM)=0.000 E(CDIH)=29.254 E(NCS )=0.000 E(NOE )=130.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2985.364 E(kin)=11104.654 temperature=500.055 | | Etotal =-14090.018 grad(E)=35.531 E(BOND)=3522.290 E(ANGL)=3192.445 | | E(DIHE)=2657.916 E(IMPR)=308.304 E(VDW )=367.601 E(ELEC)=-24276.399 | | E(HARM)=0.000 E(CDIH)=29.135 E(NCS )=0.000 E(NOE )=108.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.281 E(kin)=51.390 temperature=2.314 | | Etotal =55.223 grad(E)=0.184 E(BOND)=41.869 E(ANGL)=46.355 | | E(DIHE)=8.471 E(IMPR)=10.801 E(VDW )=70.227 E(ELEC)=100.693 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=11.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2221.759 E(kin)=11115.348 temperature=500.537 | | Etotal =-13337.107 grad(E)=35.995 E(BOND)=3601.117 E(ANGL)=3225.913 | | E(DIHE)=2708.686 E(IMPR)=307.473 E(VDW )=461.500 E(ELEC)=-23790.037 | | E(HARM)=0.000 E(CDIH)=27.760 E(NCS )=0.000 E(NOE )=120.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=734.488 E(kin)=65.820 temperature=2.964 | | Etotal =732.019 grad(E)=0.579 E(BOND)=113.083 E(ANGL)=63.873 | | E(DIHE)=81.227 E(IMPR)=18.572 E(VDW )=119.474 E(ELEC)=505.151 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=13.899 | | 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 974029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2871.988 E(kin)=11103.154 temperature=499.988 | | Etotal =-13975.141 grad(E)=35.345 E(BOND)=3427.913 E(ANGL)=3256.074 | | E(DIHE)=2647.617 E(IMPR)=318.205 E(VDW )=237.092 E(ELEC)=-24017.662 | | E(HARM)=0.000 E(CDIH)=32.013 E(NCS )=0.000 E(NOE )=123.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2925.340 E(kin)=11089.315 temperature=499.364 | | Etotal =-14014.655 grad(E)=35.524 E(BOND)=3516.819 E(ANGL)=3203.688 | | E(DIHE)=2638.170 E(IMPR)=318.252 E(VDW )=255.262 E(ELEC)=-24092.551 | | E(HARM)=0.000 E(CDIH)=26.405 E(NCS )=0.000 E(NOE )=119.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.633 E(kin)=58.255 temperature=2.623 | | Etotal =67.764 grad(E)=0.269 E(BOND)=45.355 E(ANGL)=54.761 | | E(DIHE)=8.148 E(IMPR)=5.291 E(VDW )=13.999 E(ELEC)=64.866 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2252.350 E(kin)=11114.216 temperature=500.486 | | Etotal =-13366.566 grad(E)=35.974 E(BOND)=3597.452 E(ANGL)=3224.947 | | E(DIHE)=2705.620 E(IMPR)=307.942 E(VDW )=452.533 E(ELEC)=-23803.190 | | E(HARM)=0.000 E(CDIH)=27.701 E(NCS )=0.000 E(NOE )=120.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=732.573 E(kin)=65.724 temperature=2.960 | | Etotal =729.277 grad(E)=0.577 E(BOND)=112.324 E(ANGL)=63.666 | | E(DIHE)=80.751 E(IMPR)=18.329 E(VDW )=124.221 E(ELEC)=498.068 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=13.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2977.214 E(kin)=11115.987 temperature=500.565 | | Etotal =-14093.201 grad(E)=35.428 E(BOND)=3420.834 E(ANGL)=3163.890 | | E(DIHE)=2651.211 E(IMPR)=299.530 E(VDW )=349.399 E(ELEC)=-24116.580 | | E(HARM)=0.000 E(CDIH)=29.799 E(NCS )=0.000 E(NOE )=108.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.288 E(kin)=11117.923 temperature=500.653 | | Etotal =-14004.211 grad(E)=35.551 E(BOND)=3509.430 E(ANGL)=3211.225 | | E(DIHE)=2629.013 E(IMPR)=305.926 E(VDW )=268.023 E(ELEC)=-24065.391 | | E(HARM)=0.000 E(CDIH)=25.654 E(NCS )=0.000 E(NOE )=111.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.576 E(kin)=51.567 temperature=2.322 | | Etotal =73.237 grad(E)=0.196 E(BOND)=48.773 E(ANGL)=44.298 | | E(DIHE)=15.817 E(IMPR)=14.846 E(VDW )=53.394 E(ELEC)=67.121 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=9.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2278.764 E(kin)=11114.371 temperature=500.493 | | Etotal =-13393.135 grad(E)=35.957 E(BOND)=3593.785 E(ANGL)=3224.375 | | E(DIHE)=2702.428 E(IMPR)=307.858 E(VDW )=444.845 E(ELEC)=-23814.115 | | E(HARM)=0.000 E(CDIH)=27.615 E(NCS )=0.000 E(NOE )=120.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=728.313 E(kin)=65.200 temperature=2.936 | | Etotal =725.358 grad(E)=0.572 E(BOND)=111.801 E(ANGL)=63.037 | | E(DIHE)=80.584 E(IMPR)=18.202 E(VDW )=127.538 E(ELEC)=490.580 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=13.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2940.363 E(kin)=11126.956 temperature=501.059 | | Etotal =-14067.319 grad(E)=35.523 E(BOND)=3444.513 E(ANGL)=3266.962 | | E(DIHE)=2647.144 E(IMPR)=301.303 E(VDW )=191.069 E(ELEC)=-24043.852 | | E(HARM)=0.000 E(CDIH)=23.261 E(NCS )=0.000 E(NOE )=102.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2939.583 E(kin)=11098.960 temperature=499.799 | | Etotal =-14038.543 grad(E)=35.571 E(BOND)=3505.846 E(ANGL)=3225.041 | | E(DIHE)=2637.643 E(IMPR)=298.301 E(VDW )=259.626 E(ELEC)=-24105.780 | | E(HARM)=0.000 E(CDIH)=27.429 E(NCS )=0.000 E(NOE )=113.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.051 E(kin)=53.804 temperature=2.423 | | Etotal =53.449 grad(E)=0.150 E(BOND)=47.818 E(ANGL)=44.956 | | E(DIHE)=13.535 E(IMPR)=11.448 E(VDW )=66.895 E(ELEC)=70.673 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=13.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2305.197 E(kin)=11113.754 temperature=500.465 | | Etotal =-13418.951 grad(E)=35.941 E(BOND)=3590.267 E(ANGL)=3224.402 | | E(DIHE)=2699.837 E(IMPR)=307.475 E(VDW )=437.436 E(ELEC)=-23825.782 | | E(HARM)=0.000 E(CDIH)=27.608 E(NCS )=0.000 E(NOE )=119.806 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=725.272 E(kin)=64.853 temperature=2.920 | | Etotal =721.948 grad(E)=0.567 E(BOND)=111.301 E(ANGL)=62.415 | | E(DIHE)=80.015 E(IMPR)=18.078 E(VDW )=130.812 E(ELEC)=484.260 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=13.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 974480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2849.345 E(kin)=11157.678 temperature=502.443 | | Etotal =-14007.023 grad(E)=35.552 E(BOND)=3458.557 E(ANGL)=3272.467 | | E(DIHE)=2652.350 E(IMPR)=334.470 E(VDW )=244.767 E(ELEC)=-24131.650 | | E(HARM)=0.000 E(CDIH)=34.495 E(NCS )=0.000 E(NOE )=127.520 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2950.172 E(kin)=11094.251 temperature=499.587 | | Etotal =-14044.423 grad(E)=35.569 E(BOND)=3499.712 E(ANGL)=3224.845 | | E(DIHE)=2664.622 E(IMPR)=320.403 E(VDW )=268.283 E(ELEC)=-24159.108 | | E(HARM)=0.000 E(CDIH)=28.234 E(NCS )=0.000 E(NOE )=108.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.332 E(kin)=52.798 temperature=2.378 | | Etotal =74.877 grad(E)=0.207 E(BOND)=44.809 E(ANGL)=46.229 | | E(DIHE)=13.568 E(IMPR)=12.892 E(VDW )=49.959 E(ELEC)=60.517 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=18.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2330.003 E(kin)=11113.004 temperature=500.431 | | Etotal =-13443.007 grad(E)=35.927 E(BOND)=3586.784 E(ANGL)=3224.419 | | E(DIHE)=2698.482 E(IMPR)=307.973 E(VDW )=430.930 E(ELEC)=-23838.602 | | E(HARM)=0.000 E(CDIH)=27.632 E(NCS )=0.000 E(NOE )=119.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=721.985 E(kin)=64.540 temperature=2.906 | | Etotal =718.224 grad(E)=0.562 E(BOND)=110.869 E(ANGL)=61.871 | | E(DIHE)=78.798 E(IMPR)=18.078 E(VDW )=132.694 E(ELEC)=479.310 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=14.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2896.940 E(kin)=10922.830 temperature=491.867 | | Etotal =-13819.770 grad(E)=35.922 E(BOND)=3488.852 E(ANGL)=3324.695 | | E(DIHE)=2671.398 E(IMPR)=293.832 E(VDW )=256.218 E(ELEC)=-23989.525 | | E(HARM)=0.000 E(CDIH)=28.404 E(NCS )=0.000 E(NOE )=106.357 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2936.683 E(kin)=11104.229 temperature=500.036 | | Etotal =-14040.912 grad(E)=35.506 E(BOND)=3496.232 E(ANGL)=3199.238 | | E(DIHE)=2666.972 E(IMPR)=307.144 E(VDW )=236.791 E(ELEC)=-24096.730 | | E(HARM)=0.000 E(CDIH)=25.848 E(NCS )=0.000 E(NOE )=123.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.207 E(kin)=61.053 temperature=2.749 | | Etotal =63.006 grad(E)=0.230 E(BOND)=40.805 E(ANGL)=44.743 | | E(DIHE)=7.322 E(IMPR)=10.577 E(VDW )=12.541 E(ELEC)=38.994 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=5.255 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2352.473 E(kin)=11112.679 temperature=500.417 | | Etotal =-13465.152 grad(E)=35.911 E(BOND)=3583.430 E(ANGL)=3223.486 | | E(DIHE)=2697.315 E(IMPR)=307.942 E(VDW )=423.740 E(ELEC)=-23848.162 | | E(HARM)=0.000 E(CDIH)=27.566 E(NCS )=0.000 E(NOE )=119.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=717.715 E(kin)=64.436 temperature=2.902 | | Etotal =713.889 grad(E)=0.559 E(BOND)=110.412 E(ANGL)=61.506 | | E(DIHE)=77.567 E(IMPR)=17.857 E(VDW )=135.298 E(ELEC)=472.929 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=13.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 972936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2925.671 E(kin)=11129.784 temperature=501.187 | | Etotal =-14055.455 grad(E)=35.386 E(BOND)=3431.665 E(ANGL)=3267.453 | | E(DIHE)=2675.833 E(IMPR)=289.193 E(VDW )=208.185 E(ELEC)=-24061.021 | | E(HARM)=0.000 E(CDIH)=19.298 E(NCS )=0.000 E(NOE )=113.939 | | 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)=-2854.424 E(kin)=11110.707 temperature=500.328 | | Etotal =-13965.131 grad(E)=35.528 E(BOND)=3506.924 E(ANGL)=3225.227 | | E(DIHE)=2667.365 E(IMPR)=301.390 E(VDW )=215.398 E(ELEC)=-24023.209 | | E(HARM)=0.000 E(CDIH)=29.312 E(NCS )=0.000 E(NOE )=112.462 | | 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)=25.693 E(kin)=51.189 temperature=2.305 | | Etotal =58.214 grad(E)=0.161 E(BOND)=43.599 E(ANGL)=46.043 | | E(DIHE)=10.496 E(IMPR)=8.051 E(VDW )=22.795 E(ELEC)=41.001 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=10.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2370.400 E(kin)=11112.609 temperature=500.413 | | Etotal =-13483.008 grad(E)=35.898 E(BOND)=3580.698 E(ANGL)=3223.548 | | E(DIHE)=2696.246 E(IMPR)=307.708 E(VDW )=416.299 E(ELEC)=-23854.414 | | E(HARM)=0.000 E(CDIH)=27.628 E(NCS )=0.000 E(NOE )=119.278 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=710.928 E(kin)=64.011 temperature=2.882 | | Etotal =707.224 grad(E)=0.554 E(BOND)=109.658 E(ANGL)=61.022 | | E(DIHE)=76.397 E(IMPR)=17.643 E(VDW )=138.439 E(ELEC)=465.607 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=13.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 972223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2894.367 E(kin)=11039.589 temperature=497.125 | | Etotal =-13933.956 grad(E)=35.702 E(BOND)=3534.432 E(ANGL)=3241.045 | | E(DIHE)=2676.347 E(IMPR)=312.327 E(VDW )=334.754 E(ELEC)=-24195.881 | | E(HARM)=0.000 E(CDIH)=35.374 E(NCS )=0.000 E(NOE )=127.646 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2996.034 E(kin)=11097.760 temperature=499.745 | | Etotal =-14093.794 grad(E)=35.451 E(BOND)=3500.223 E(ANGL)=3201.851 | | E(DIHE)=2665.365 E(IMPR)=287.073 E(VDW )=243.583 E(ELEC)=-24137.510 | | E(HARM)=0.000 E(CDIH)=27.517 E(NCS )=0.000 E(NOE )=118.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.659 E(kin)=58.368 temperature=2.628 | | Etotal =77.013 grad(E)=0.191 E(BOND)=42.774 E(ANGL)=42.974 | | E(DIHE)=6.195 E(IMPR)=8.468 E(VDW )=38.212 E(ELEC)=51.713 | | E(HARM)=0.000 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2391.973 E(kin)=11112.097 temperature=500.390 | | Etotal =-13504.070 grad(E)=35.882 E(BOND)=3577.923 E(ANGL)=3222.800 | | E(DIHE)=2695.181 E(IMPR)=306.996 E(VDW )=410.343 E(ELEC)=-23864.176 | | E(HARM)=0.000 E(CDIH)=27.624 E(NCS )=0.000 E(NOE )=119.237 | | 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 1450 steps ----------------------- | E(kin)+E(total)=707.882 E(kin)=63.882 temperature=2.877 | | Etotal =703.949 grad(E)=0.552 E(BOND)=109.037 E(ANGL)=60.619 | | E(DIHE)=75.288 E(IMPR)=17.810 E(VDW )=139.814 E(ELEC)=460.515 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=13.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2927.649 E(kin)=11123.099 temperature=500.886 | | Etotal =-14050.749 grad(E)=35.660 E(BOND)=3559.749 E(ANGL)=3149.476 | | E(DIHE)=2646.730 E(IMPR)=314.979 E(VDW )=307.562 E(ELEC)=-24180.680 | | E(HARM)=0.000 E(CDIH)=36.355 E(NCS )=0.000 E(NOE )=115.080 | | 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)=-2902.544 E(kin)=11110.774 temperature=500.331 | | Etotal =-14013.318 grad(E)=35.579 E(BOND)=3520.101 E(ANGL)=3168.401 | | E(DIHE)=2652.623 E(IMPR)=305.000 E(VDW )=282.077 E(ELEC)=-24085.489 | | E(HARM)=0.000 E(CDIH)=25.713 E(NCS )=0.000 E(NOE )=118.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.546 E(kin)=67.825 temperature=3.054 | | Etotal =74.065 grad(E)=0.255 E(BOND)=47.403 E(ANGL)=43.356 | | E(DIHE)=11.299 E(IMPR)=4.699 E(VDW )=31.397 E(ELEC)=70.857 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=13.185 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2408.992 E(kin)=11112.052 temperature=500.388 | | Etotal =-13521.045 grad(E)=35.872 E(BOND)=3575.996 E(ANGL)=3220.987 | | E(DIHE)=2693.762 E(IMPR)=306.930 E(VDW )=406.068 E(ELEC)=-23871.553 | | E(HARM)=0.000 E(CDIH)=27.561 E(NCS )=0.000 E(NOE )=119.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=702.028 E(kin)=64.018 temperature=2.883 | | Etotal =698.258 grad(E)=0.547 E(BOND)=108.052 E(ANGL)=60.911 | | E(DIHE)=74.445 E(IMPR)=17.535 E(VDW )=139.497 E(ELEC)=454.699 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=13.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3160.154 E(kin)=11124.492 temperature=500.948 | | Etotal =-14284.646 grad(E)=34.816 E(BOND)=3454.041 E(ANGL)=3151.704 | | E(DIHE)=2620.714 E(IMPR)=286.901 E(VDW )=239.747 E(ELEC)=-24184.951 | | E(HARM)=0.000 E(CDIH)=27.421 E(NCS )=0.000 E(NOE )=119.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3063.837 E(kin)=11128.806 temperature=501.143 | | Etotal =-14192.643 grad(E)=35.432 E(BOND)=3499.240 E(ANGL)=3176.300 | | E(DIHE)=2642.009 E(IMPR)=301.570 E(VDW )=290.413 E(ELEC)=-24237.509 | | E(HARM)=0.000 E(CDIH)=26.577 E(NCS )=0.000 E(NOE )=108.757 | | 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)=62.255 E(kin)=68.161 temperature=3.069 | | Etotal =83.227 grad(E)=0.329 E(BOND)=42.926 E(ANGL)=41.448 | | E(DIHE)=8.554 E(IMPR)=12.349 E(VDW )=58.151 E(ELEC)=65.607 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=8.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2430.116 E(kin)=11112.593 temperature=500.413 | | Etotal =-13542.709 grad(E)=35.858 E(BOND)=3573.520 E(ANGL)=3219.545 | | E(DIHE)=2692.093 E(IMPR)=306.757 E(VDW )=402.337 E(ELEC)=-23883.358 | | E(HARM)=0.000 E(CDIH)=27.529 E(NCS )=0.000 E(NOE )=118.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=700.326 E(kin)=64.224 temperature=2.892 | | Etotal =697.238 grad(E)=0.547 E(BOND)=107.434 E(ANGL)=60.895 | | E(DIHE)=73.819 E(IMPR)=17.418 E(VDW )=139.134 E(ELEC)=452.107 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=13.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3057.601 E(kin)=11121.735 temperature=500.824 | | Etotal =-14179.336 grad(E)=35.392 E(BOND)=3552.515 E(ANGL)=3205.264 | | E(DIHE)=2649.510 E(IMPR)=311.174 E(VDW )=160.113 E(ELEC)=-24197.138 | | E(HARM)=0.000 E(CDIH)=26.122 E(NCS )=0.000 E(NOE )=113.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3039.411 E(kin)=11092.701 temperature=499.517 | | Etotal =-14132.112 grad(E)=35.502 E(BOND)=3506.227 E(ANGL)=3189.540 | | E(DIHE)=2642.507 E(IMPR)=306.488 E(VDW )=222.925 E(ELEC)=-24152.763 | | E(HARM)=0.000 E(CDIH)=29.310 E(NCS )=0.000 E(NOE )=123.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.119 E(kin)=70.373 temperature=3.169 | | Etotal =76.069 grad(E)=0.308 E(BOND)=55.800 E(ANGL)=39.201 | | E(DIHE)=8.415 E(IMPR)=9.587 E(VDW )=28.810 E(ELEC)=42.568 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=9.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2449.157 E(kin)=11111.971 temperature=500.385 | | Etotal =-13561.128 grad(E)=35.847 E(BOND)=3571.417 E(ANGL)=3218.608 | | E(DIHE)=2690.543 E(IMPR)=306.749 E(VDW )=396.730 E(ELEC)=-23891.777 | | E(HARM)=0.000 E(CDIH)=27.585 E(NCS )=0.000 E(NOE )=119.017 | | E(COUP)=0.000 E(CARB)=0.000 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)=697.460 E(kin)=64.518 temperature=2.905 | | Etotal =694.008 grad(E)=0.545 E(BOND)=106.845 E(ANGL)=60.561 | | E(DIHE)=73.182 E(IMPR)=17.227 E(VDW )=140.548 E(ELEC)=447.512 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=13.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3117.514 E(kin)=11122.231 temperature=500.847 | | Etotal =-14239.745 grad(E)=35.451 E(BOND)=3485.325 E(ANGL)=3195.474 | | E(DIHE)=2633.546 E(IMPR)=302.963 E(VDW )=277.909 E(ELEC)=-24279.620 | | E(HARM)=0.000 E(CDIH)=20.909 E(NCS )=0.000 E(NOE )=123.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3097.264 E(kin)=11112.079 temperature=500.390 | | Etotal =-14209.343 grad(E)=35.426 E(BOND)=3501.167 E(ANGL)=3190.974 | | E(DIHE)=2649.182 E(IMPR)=302.105 E(VDW )=258.504 E(ELEC)=-24266.940 | | E(HARM)=0.000 E(CDIH)=27.171 E(NCS )=0.000 E(NOE )=128.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.313 E(kin)=52.471 temperature=2.363 | | Etotal =53.278 grad(E)=0.253 E(BOND)=41.548 E(ANGL)=34.355 | | E(DIHE)=11.790 E(IMPR)=6.784 E(VDW )=51.799 E(ELEC)=54.904 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=5.217 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2468.797 E(kin)=11111.975 temperature=500.385 | | Etotal =-13580.771 grad(E)=35.834 E(BOND)=3569.288 E(ANGL)=3217.770 | | E(DIHE)=2689.290 E(IMPR)=306.608 E(VDW )=392.542 E(ELEC)=-23903.145 | | E(HARM)=0.000 E(CDIH)=27.572 E(NCS )=0.000 E(NOE )=119.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=695.747 E(kin)=64.186 temperature=2.890 | | Etotal =692.448 grad(E)=0.543 E(BOND)=106.147 E(ANGL)=60.122 | | E(DIHE)=72.441 E(IMPR)=17.024 E(VDW )=140.705 E(ELEC)=445.450 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=13.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2978.587 E(kin)=11096.958 temperature=499.709 | | Etotal =-14075.545 grad(E)=35.557 E(BOND)=3464.512 E(ANGL)=3193.901 | | E(DIHE)=2653.150 E(IMPR)=301.318 E(VDW )=188.068 E(ELEC)=-24010.265 | | E(HARM)=0.000 E(CDIH)=19.482 E(NCS )=0.000 E(NOE )=114.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3096.380 E(kin)=11085.642 temperature=499.199 | | Etotal =-14182.023 grad(E)=35.430 E(BOND)=3493.377 E(ANGL)=3197.193 | | E(DIHE)=2631.053 E(IMPR)=289.985 E(VDW )=217.302 E(ELEC)=-24152.742 | | E(HARM)=0.000 E(CDIH)=24.042 E(NCS )=0.000 E(NOE )=117.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.312 E(kin)=58.688 temperature=2.643 | | Etotal =82.766 grad(E)=0.286 E(BOND)=54.629 E(ANGL)=37.145 | | E(DIHE)=7.332 E(IMPR)=5.876 E(VDW )=22.198 E(ELEC)=51.497 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=6.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2487.255 E(kin)=11111.200 temperature=500.350 | | Etotal =-13598.455 grad(E)=35.822 E(BOND)=3567.055 E(ANGL)=3217.165 | | E(DIHE)=2687.577 E(IMPR)=306.119 E(VDW )=387.388 E(ELEC)=-23910.486 | | E(HARM)=0.000 E(CDIH)=27.468 E(NCS )=0.000 E(NOE )=119.259 | | 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 1700 steps ----------------------- | E(kin)+E(total)=693.632 E(kin)=64.185 temperature=2.890 | | Etotal =689.857 grad(E)=0.541 E(BOND)=105.773 E(ANGL)=59.674 | | E(DIHE)=72.054 E(IMPR)=17.035 E(VDW )=141.798 E(ELEC)=440.961 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=13.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2917.548 E(kin)=11087.938 temperature=499.302 | | Etotal =-14005.486 grad(E)=35.805 E(BOND)=3569.674 E(ANGL)=3203.373 | | E(DIHE)=2652.258 E(IMPR)=287.703 E(VDW )=150.378 E(ELEC)=-24002.505 | | E(HARM)=0.000 E(CDIH)=19.783 E(NCS )=0.000 E(NOE )=113.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2918.666 E(kin)=11098.046 temperature=499.758 | | Etotal =-14016.712 grad(E)=35.629 E(BOND)=3510.050 E(ANGL)=3214.591 | | E(DIHE)=2661.934 E(IMPR)=297.581 E(VDW )=203.145 E(ELEC)=-24045.124 | | E(HARM)=0.000 E(CDIH)=29.140 E(NCS )=0.000 E(NOE )=111.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.809 E(kin)=60.461 temperature=2.723 | | Etotal =58.807 grad(E)=0.196 E(BOND)=45.631 E(ANGL)=44.787 | | E(DIHE)=14.590 E(IMPR)=12.336 E(VDW )=36.125 E(ELEC)=53.300 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=7.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2499.581 E(kin)=11110.824 temperature=500.333 | | Etotal =-13610.405 grad(E)=35.817 E(BOND)=3565.427 E(ANGL)=3217.091 | | E(DIHE)=2686.844 E(IMPR)=305.875 E(VDW )=382.123 E(ELEC)=-23914.333 | | E(HARM)=0.000 E(CDIH)=27.516 E(NCS )=0.000 E(NOE )=119.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=687.433 E(kin)=64.119 temperature=2.887 | | Etotal =683.564 grad(E)=0.536 E(BOND)=104.967 E(ANGL)=59.303 | | E(DIHE)=71.189 E(IMPR)=16.979 E(VDW )=143.219 E(ELEC)=435.287 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=13.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2925.653 E(kin)=11106.643 temperature=500.145 | | Etotal =-14032.296 grad(E)=35.693 E(BOND)=3539.049 E(ANGL)=3166.604 | | E(DIHE)=2640.892 E(IMPR)=276.058 E(VDW )=293.236 E(ELEC)=-24082.442 | | E(HARM)=0.000 E(CDIH)=19.425 E(NCS )=0.000 E(NOE )=114.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2921.251 E(kin)=11103.155 temperature=499.988 | | Etotal =-14024.406 grad(E)=35.653 E(BOND)=3514.654 E(ANGL)=3191.717 | | E(DIHE)=2643.382 E(IMPR)=283.705 E(VDW )=236.052 E(ELEC)=-24030.213 | | E(HARM)=0.000 E(CDIH)=22.784 E(NCS )=0.000 E(NOE )=113.513 | | 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)=12.340 E(kin)=45.735 temperature=2.059 | | Etotal =46.009 grad(E)=0.204 E(BOND)=31.472 E(ANGL)=37.109 | | E(DIHE)=9.973 E(IMPR)=5.066 E(VDW )=54.799 E(ELEC)=39.075 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=8.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2511.294 E(kin)=11110.611 temperature=500.323 | | Etotal =-13621.905 grad(E)=35.812 E(BOND)=3564.016 E(ANGL)=3216.387 | | E(DIHE)=2685.637 E(IMPR)=305.259 E(VDW )=378.066 E(ELEC)=-23917.552 | | E(HARM)=0.000 E(CDIH)=27.385 E(NCS )=0.000 E(NOE )=118.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=681.355 E(kin)=63.693 temperature=2.868 | | Etotal =677.472 grad(E)=0.530 E(BOND)=103.967 E(ANGL)=58.947 | | E(DIHE)=70.575 E(IMPR)=17.154 E(VDW )=143.532 E(ELEC)=429.671 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=13.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2800.049 E(kin)=11077.288 temperature=498.823 | | Etotal =-13877.337 grad(E)=35.965 E(BOND)=3586.719 E(ANGL)=3250.312 | | E(DIHE)=2655.776 E(IMPR)=307.393 E(VDW )=213.347 E(ELEC)=-24019.014 | | E(HARM)=0.000 E(CDIH)=22.048 E(NCS )=0.000 E(NOE )=106.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2875.989 E(kin)=11088.727 temperature=499.338 | | Etotal =-13964.716 grad(E)=35.723 E(BOND)=3523.335 E(ANGL)=3235.665 | | E(DIHE)=2640.887 E(IMPR)=298.768 E(VDW )=256.103 E(ELEC)=-24052.100 | | E(HARM)=0.000 E(CDIH)=25.161 E(NCS )=0.000 E(NOE )=107.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.825 E(kin)=45.848 temperature=2.065 | | Etotal =63.487 grad(E)=0.219 E(BOND)=46.408 E(ANGL)=46.075 | | E(DIHE)=9.723 E(IMPR)=13.539 E(VDW )=32.722 E(ELEC)=46.037 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=9.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2521.151 E(kin)=11110.020 temperature=500.297 | | Etotal =-13631.170 grad(E)=35.810 E(BOND)=3562.917 E(ANGL)=3216.908 | | E(DIHE)=2684.428 E(IMPR)=305.084 E(VDW )=374.770 E(ELEC)=-23921.188 | | E(HARM)=0.000 E(CDIH)=27.325 E(NCS )=0.000 E(NOE )=118.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=674.718 E(kin)=63.376 temperature=2.854 | | Etotal =670.644 grad(E)=0.524 E(BOND)=103.047 E(ANGL)=58.720 | | E(DIHE)=70.010 E(IMPR)=17.099 E(VDW )=143.055 E(ELEC)=424.453 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=13.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2871.243 E(kin)=11048.383 temperature=497.521 | | Etotal =-13919.626 grad(E)=35.861 E(BOND)=3535.256 E(ANGL)=3213.604 | | E(DIHE)=2649.672 E(IMPR)=302.246 E(VDW )=190.692 E(ELEC)=-23941.907 | | E(HARM)=0.000 E(CDIH)=26.084 E(NCS )=0.000 E(NOE )=104.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2815.349 E(kin)=11111.437 temperature=500.361 | | Etotal =-13926.786 grad(E)=35.796 E(BOND)=3520.670 E(ANGL)=3188.146 | | E(DIHE)=2669.876 E(IMPR)=299.068 E(VDW )=176.150 E(ELEC)=-23928.663 | | E(HARM)=0.000 E(CDIH)=27.194 E(NCS )=0.000 E(NOE )=120.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.576 E(kin)=53.185 temperature=2.395 | | Etotal =64.341 grad(E)=0.224 E(BOND)=41.869 E(ANGL)=46.891 | | E(DIHE)=11.475 E(IMPR)=5.460 E(VDW )=33.540 E(ELEC)=64.885 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=9.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2528.893 E(kin)=11110.057 temperature=500.298 | | Etotal =-13638.950 grad(E)=35.809 E(BOND)=3561.805 E(ANGL)=3216.151 | | E(DIHE)=2684.045 E(IMPR)=304.925 E(VDW )=369.543 E(ELEC)=-23921.385 | | E(HARM)=0.000 E(CDIH)=27.321 E(NCS )=0.000 E(NOE )=118.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=667.470 E(kin)=63.130 temperature=2.843 | | Etotal =663.532 grad(E)=0.518 E(BOND)=102.133 E(ANGL)=58.620 | | E(DIHE)=69.147 E(IMPR)=16.923 E(VDW )=144.799 E(ELEC)=418.965 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=13.080 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2797.730 E(kin)=11145.761 temperature=501.906 | | Etotal =-13943.491 grad(E)=35.736 E(BOND)=3450.848 E(ANGL)=3270.509 | | E(DIHE)=2642.276 E(IMPR)=313.685 E(VDW )=193.230 E(ELEC)=-23943.301 | | E(HARM)=0.000 E(CDIH)=17.485 E(NCS )=0.000 E(NOE )=111.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2850.008 E(kin)=11096.179 temperature=499.673 | | Etotal =-13946.186 grad(E)=35.754 E(BOND)=3518.561 E(ANGL)=3215.382 | | E(DIHE)=2638.551 E(IMPR)=301.814 E(VDW )=233.537 E(ELEC)=-23992.965 | | E(HARM)=0.000 E(CDIH)=26.750 E(NCS )=0.000 E(NOE )=112.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.643 E(kin)=42.523 temperature=1.915 | | Etotal =51.499 grad(E)=0.176 E(BOND)=39.491 E(ANGL)=49.016 | | E(DIHE)=6.541 E(IMPR)=8.390 E(VDW )=35.271 E(ELEC)=27.445 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2537.126 E(kin)=11109.701 temperature=500.282 | | Etotal =-13646.828 grad(E)=35.808 E(BOND)=3560.696 E(ANGL)=3216.131 | | E(DIHE)=2682.878 E(IMPR)=304.846 E(VDW )=366.055 E(ELEC)=-23923.221 | | E(HARM)=0.000 E(CDIH)=27.306 E(NCS )=0.000 E(NOE )=118.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=660.827 E(kin)=62.724 temperature=2.825 | | Etotal =656.820 grad(E)=0.513 E(BOND)=101.244 E(ANGL)=58.394 | | E(DIHE)=68.641 E(IMPR)=16.766 E(VDW )=144.648 E(ELEC)=413.737 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=12.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2736.486 E(kin)=11004.452 temperature=495.543 | | Etotal =-13740.938 grad(E)=36.094 E(BOND)=3530.039 E(ANGL)=3323.986 | | E(DIHE)=2633.645 E(IMPR)=308.899 E(VDW )=151.858 E(ELEC)=-23842.266 | | E(HARM)=0.000 E(CDIH)=36.604 E(NCS )=0.000 E(NOE )=116.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2788.375 E(kin)=11092.810 temperature=499.522 | | Etotal =-13881.185 grad(E)=35.823 E(BOND)=3530.624 E(ANGL)=3232.414 | | E(DIHE)=2636.632 E(IMPR)=299.511 E(VDW )=211.317 E(ELEC)=-23929.667 | | E(HARM)=0.000 E(CDIH)=28.899 E(NCS )=0.000 E(NOE )=109.084 | | 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)=23.066 E(kin)=55.196 temperature=2.486 | | Etotal =60.679 grad(E)=0.227 E(BOND)=25.481 E(ANGL)=41.730 | | E(DIHE)=8.383 E(IMPR)=7.118 E(VDW )=44.074 E(ELEC)=41.534 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=5.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2543.408 E(kin)=11109.279 temperature=500.263 | | Etotal =-13652.687 grad(E)=35.808 E(BOND)=3559.944 E(ANGL)=3216.538 | | E(DIHE)=2681.722 E(IMPR)=304.712 E(VDW )=362.187 E(ELEC)=-23923.382 | | E(HARM)=0.000 E(CDIH)=27.346 E(NCS )=0.000 E(NOE )=118.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=653.702 E(kin)=62.603 temperature=2.819 | | Etotal =649.660 grad(E)=0.507 E(BOND)=100.162 E(ANGL)=58.091 | | E(DIHE)=68.174 E(IMPR)=16.614 E(VDW )=145.025 E(ELEC)=408.586 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=12.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7450 SELRPN: 0 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.00325 -0.02666 0.00696 ang. mom. [amu A/ps] : 12914.16570-317414.11338 -56076.37222 kin. ener. [Kcal/mol] : 0.34259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 20974 exclusions, 7575 interactions(1-4) and 13399 GB exclusions NBONDS: found 956965 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)=-685.473 E(kin)=11162.716 temperature=502.670 | | Etotal =-11848.189 grad(E)=35.511 E(BOND)=3453.026 E(ANGL)=3414.424 | | E(DIHE)=4389.408 E(IMPR)=432.458 E(VDW )=151.858 E(ELEC)=-23842.266 | | E(HARM)=0.000 E(CDIH)=36.604 E(NCS )=0.000 E(NOE )=116.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1043.169 E(kin)=11071.687 temperature=498.571 | | Etotal =-12114.856 grad(E)=36.079 E(BOND)=3545.653 E(ANGL)=3427.194 | | E(DIHE)=4140.436 E(IMPR)=367.152 E(VDW )=290.477 E(ELEC)=-24027.959 | | E(HARM)=0.000 E(CDIH)=23.616 E(NCS )=0.000 E(NOE )=118.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-903.477 E(kin)=11147.897 temperature=502.002 | | Etotal =-12051.374 grad(E)=36.032 E(BOND)=3545.886 E(ANGL)=3360.272 | | E(DIHE)=4213.396 E(IMPR)=374.748 E(VDW )=193.905 E(ELEC)=-23886.249 | | E(HARM)=0.000 E(CDIH)=28.422 E(NCS )=0.000 E(NOE )=118.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.586 E(kin)=84.105 temperature=3.787 | | Etotal =159.400 grad(E)=0.449 E(BOND)=56.170 E(ANGL)=56.013 | | E(DIHE)=76.946 E(IMPR)=19.292 E(VDW )=42.836 E(ELEC)=50.043 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=6.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1185.852 E(kin)=11155.323 temperature=502.337 | | Etotal =-12341.175 grad(E)=36.012 E(BOND)=3537.285 E(ANGL)=3300.707 | | E(DIHE)=4145.732 E(IMPR)=341.094 E(VDW )=283.703 E(ELEC)=-24110.019 | | E(HARM)=0.000 E(CDIH)=25.460 E(NCS )=0.000 E(NOE )=134.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1122.908 E(kin)=11124.576 temperature=500.952 | | Etotal =-12247.484 grad(E)=35.870 E(BOND)=3520.885 E(ANGL)=3346.874 | | E(DIHE)=4148.970 E(IMPR)=354.538 E(VDW )=279.899 E(ELEC)=-24054.982 | | E(HARM)=0.000 E(CDIH)=26.145 E(NCS )=0.000 E(NOE )=130.189 | | 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)=62.220 E(kin)=64.139 temperature=2.888 | | Etotal =84.427 grad(E)=0.237 E(BOND)=45.646 E(ANGL)=65.697 | | E(DIHE)=9.247 E(IMPR)=10.469 E(VDW )=26.370 E(ELEC)=37.499 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=7.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1013.193 E(kin)=11136.236 temperature=501.477 | | Etotal =-12149.429 grad(E)=35.951 E(BOND)=3533.385 E(ANGL)=3353.573 | | E(DIHE)=4181.183 E(IMPR)=364.643 E(VDW )=236.902 E(ELEC)=-23970.616 | | E(HARM)=0.000 E(CDIH)=27.283 E(NCS )=0.000 E(NOE )=124.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.523 E(kin)=75.695 temperature=3.409 | | Etotal =160.882 grad(E)=0.368 E(BOND)=52.684 E(ANGL)=61.414 | | E(DIHE)=63.567 E(IMPR)=18.520 E(VDW )=55.802 E(ELEC)=95.252 | | E(HARM)=0.000 E(CDIH)=7.122 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 | ------------------------------------------------------------------------------- NBONDS: found 955648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1273.582 E(kin)=11092.427 temperature=499.505 | | Etotal =-12366.009 grad(E)=35.878 E(BOND)=3525.676 E(ANGL)=3290.919 | | E(DIHE)=4132.888 E(IMPR)=332.207 E(VDW )=188.298 E(ELEC)=-23989.577 | | E(HARM)=0.000 E(CDIH)=31.904 E(NCS )=0.000 E(NOE )=121.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1224.616 E(kin)=11112.094 temperature=500.390 | | Etotal =-12336.710 grad(E)=35.774 E(BOND)=3518.605 E(ANGL)=3306.186 | | E(DIHE)=4149.168 E(IMPR)=337.266 E(VDW )=234.189 E(ELEC)=-24034.484 | | E(HARM)=0.000 E(CDIH)=23.145 E(NCS )=0.000 E(NOE )=129.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.037 E(kin)=42.501 temperature=1.914 | | Etotal =45.553 grad(E)=0.122 E(BOND)=48.727 E(ANGL)=31.370 | | E(DIHE)=15.146 E(IMPR)=13.311 E(VDW )=30.447 E(ELEC)=53.767 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=8.251 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1083.667 E(kin)=11128.189 temperature=501.115 | | Etotal =-12211.856 grad(E)=35.892 E(BOND)=3528.458 E(ANGL)=3337.777 | | E(DIHE)=4170.512 E(IMPR)=355.517 E(VDW )=235.998 E(ELEC)=-23991.905 | | E(HARM)=0.000 E(CDIH)=25.904 E(NCS )=0.000 E(NOE )=125.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.023 E(kin)=67.464 temperature=3.038 | | Etotal =160.441 grad(E)=0.320 E(BOND)=51.869 E(ANGL)=57.805 | | E(DIHE)=54.754 E(IMPR)=21.314 E(VDW )=48.853 E(ELEC)=88.987 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1124.885 E(kin)=11097.070 temperature=499.714 | | Etotal =-12221.954 grad(E)=36.339 E(BOND)=3591.547 E(ANGL)=3388.101 | | E(DIHE)=4105.844 E(IMPR)=358.408 E(VDW )=325.478 E(ELEC)=-24132.644 | | E(HARM)=0.000 E(CDIH)=28.443 E(NCS )=0.000 E(NOE )=112.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1182.206 E(kin)=11087.056 temperature=499.263 | | Etotal =-12269.262 grad(E)=35.875 E(BOND)=3529.833 E(ANGL)=3320.256 | | E(DIHE)=4133.095 E(IMPR)=354.012 E(VDW )=250.018 E(ELEC)=-24011.480 | | E(HARM)=0.000 E(CDIH)=29.215 E(NCS )=0.000 E(NOE )=125.789 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.306 E(kin)=51.561 temperature=2.322 | | Etotal =57.413 grad(E)=0.244 E(BOND)=36.754 E(ANGL)=33.845 | | E(DIHE)=10.382 E(IMPR)=11.408 E(VDW )=33.985 E(ELEC)=40.033 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=9.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1108.302 E(kin)=11117.906 temperature=500.652 | | Etotal =-12226.207 grad(E)=35.888 E(BOND)=3528.802 E(ANGL)=3333.397 | | E(DIHE)=4161.157 E(IMPR)=355.141 E(VDW )=239.503 E(ELEC)=-23996.799 | | E(HARM)=0.000 E(CDIH)=26.732 E(NCS )=0.000 E(NOE )=125.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.711 E(kin)=66.298 temperature=2.985 | | Etotal =144.041 grad(E)=0.303 E(BOND)=48.537 E(ANGL)=53.386 | | E(DIHE)=50.378 E(IMPR)=19.331 E(VDW )=45.995 E(ELEC)=80.072 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=9.364 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.01416 0.04565 0.02585 ang. mom. [amu A/ps] : -60466.99982 90014.22266 -71711.51772 kin. ener. [Kcal/mol] : 1.31440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-1466.140 E(kin)=10594.630 temperature=477.088 | | Etotal =-12060.770 grad(E)=35.762 E(BOND)=3514.624 E(ANGL)=3482.845 | | E(DIHE)=4105.844 E(IMPR)=501.771 E(VDW )=325.478 E(ELEC)=-24132.644 | | E(HARM)=0.000 E(CDIH)=28.443 E(NCS )=0.000 E(NOE )=112.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2259.833 E(kin)=10549.048 temperature=475.036 | | Etotal =-12808.880 grad(E)=35.229 E(BOND)=3460.232 E(ANGL)=3080.249 | | E(DIHE)=4168.397 E(IMPR)=371.903 E(VDW )=171.823 E(ELEC)=-24190.283 | | E(HARM)=0.000 E(CDIH)=23.649 E(NCS )=0.000 E(NOE )=105.149 | | 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)=-1980.963 E(kin)=10645.606 temperature=479.384 | | Etotal =-12626.568 grad(E)=35.164 E(BOND)=3441.058 E(ANGL)=3190.565 | | E(DIHE)=4124.435 E(IMPR)=425.115 E(VDW )=169.728 E(ELEC)=-24120.838 | | E(HARM)=0.000 E(CDIH)=25.244 E(NCS )=0.000 E(NOE )=118.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.199 E(kin)=70.683 temperature=3.183 | | Etotal =217.696 grad(E)=0.302 E(BOND)=54.492 E(ANGL)=83.148 | | E(DIHE)=15.632 E(IMPR)=35.218 E(VDW )=54.925 E(ELEC)=45.493 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=7.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2304.022 E(kin)=10523.864 temperature=473.902 | | Etotal =-12827.886 grad(E)=34.849 E(BOND)=3340.000 E(ANGL)=3246.671 | | E(DIHE)=4136.477 E(IMPR)=371.313 E(VDW )=289.972 E(ELEC)=-24374.721 | | E(HARM)=0.000 E(CDIH)=19.061 E(NCS )=0.000 E(NOE )=143.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2293.943 E(kin)=10551.616 temperature=475.151 | | Etotal =-12845.559 grad(E)=34.886 E(BOND)=3398.188 E(ANGL)=3111.362 | | E(DIHE)=4143.728 E(IMPR)=385.621 E(VDW )=200.023 E(ELEC)=-24224.886 | | E(HARM)=0.000 E(CDIH)=20.013 E(NCS )=0.000 E(NOE )=120.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.660 E(kin)=46.243 temperature=2.082 | | Etotal =49.057 grad(E)=0.179 E(BOND)=41.365 E(ANGL)=53.747 | | E(DIHE)=18.518 E(IMPR)=9.636 E(VDW )=43.700 E(ELEC)=76.597 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=18.027 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2137.453 E(kin)=10598.611 temperature=477.267 | | Etotal =-12736.064 grad(E)=35.025 E(BOND)=3419.623 E(ANGL)=3150.964 | | E(DIHE)=4134.082 E(IMPR)=405.368 E(VDW )=184.876 E(ELEC)=-24172.862 | | E(HARM)=0.000 E(CDIH)=22.628 E(NCS )=0.000 E(NOE )=119.259 | | 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 100 steps ----------------------- | E(kin)+E(total)=241.630 E(kin)=75.999 temperature=3.422 | | Etotal =192.063 grad(E)=0.285 E(BOND)=52.912 E(ANGL)=80.433 | | E(DIHE)=19.664 E(IMPR)=32.504 E(VDW )=51.891 E(ELEC)=81.700 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=13.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2405.717 E(kin)=10508.789 temperature=473.223 | | Etotal =-12914.505 grad(E)=35.120 E(BOND)=3413.759 E(ANGL)=3102.293 | | E(DIHE)=4132.213 E(IMPR)=405.807 E(VDW )=243.760 E(ELEC)=-24361.508 | | E(HARM)=0.000 E(CDIH)=27.995 E(NCS )=0.000 E(NOE )=121.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2383.009 E(kin)=10562.461 temperature=475.640 | | Etotal =-12945.470 grad(E)=34.825 E(BOND)=3401.283 E(ANGL)=3126.470 | | E(DIHE)=4139.328 E(IMPR)=397.582 E(VDW )=254.513 E(ELEC)=-24409.162 | | E(HARM)=0.000 E(CDIH)=22.937 E(NCS )=0.000 E(NOE )=121.580 | | 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)=41.307 E(kin)=44.310 temperature=1.995 | | Etotal =51.361 grad(E)=0.196 E(BOND)=47.048 E(ANGL)=51.272 | | E(DIHE)=18.037 E(IMPR)=13.017 E(VDW )=31.680 E(ELEC)=45.152 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=13.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2219.305 E(kin)=10586.561 temperature=476.725 | | Etotal =-12805.866 grad(E)=34.958 E(BOND)=3413.510 E(ANGL)=3142.799 | | E(DIHE)=4135.830 E(IMPR)=402.772 E(VDW )=208.088 E(ELEC)=-24251.629 | | E(HARM)=0.000 E(CDIH)=22.731 E(NCS )=0.000 E(NOE )=120.033 | | 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)=229.982 E(kin)=69.249 temperature=3.118 | | Etotal =187.660 grad(E)=0.275 E(BOND)=51.760 E(ANGL)=72.956 | | E(DIHE)=19.296 E(IMPR)=27.826 E(VDW )=56.633 E(ELEC)=132.431 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=13.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2321.688 E(kin)=10608.230 temperature=477.701 | | Etotal =-12929.917 grad(E)=34.773 E(BOND)=3368.761 E(ANGL)=3076.896 | | E(DIHE)=4151.513 E(IMPR)=423.976 E(VDW )=301.328 E(ELEC)=-24392.712 | | E(HARM)=0.000 E(CDIH)=21.894 E(NCS )=0.000 E(NOE )=118.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2305.940 E(kin)=10539.082 temperature=474.587 | | Etotal =-12845.021 grad(E)=34.945 E(BOND)=3409.189 E(ANGL)=3124.892 | | E(DIHE)=4152.519 E(IMPR)=405.720 E(VDW )=262.677 E(ELEC)=-24335.983 | | E(HARM)=0.000 E(CDIH)=24.583 E(NCS )=0.000 E(NOE )=111.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.458 E(kin)=59.544 temperature=2.681 | | Etotal =64.232 grad(E)=0.285 E(BOND)=51.715 E(ANGL)=41.560 | | E(DIHE)=9.827 E(IMPR)=5.368 E(VDW )=15.894 E(ELEC)=65.490 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=8.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2240.963 E(kin)=10574.691 temperature=476.190 | | Etotal =-12815.654 grad(E)=34.955 E(BOND)=3412.429 E(ANGL)=3138.322 | | E(DIHE)=4140.003 E(IMPR)=403.509 E(VDW )=221.735 E(ELEC)=-24272.717 | | E(HARM)=0.000 E(CDIH)=23.194 E(NCS )=0.000 E(NOE )=117.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.999 E(kin)=70.040 temperature=3.154 | | Etotal =166.526 grad(E)=0.278 E(BOND)=51.782 E(ANGL)=66.962 | | E(DIHE)=18.858 E(IMPR)=24.281 E(VDW )=55.021 E(ELEC)=124.739 | | E(HARM)=0.000 E(CDIH)=6.243 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.03670 -0.02645 -0.02277 ang. mom. [amu A/ps] : -38981.18304-154888.75069 263964.21335 kin. ener. [Kcal/mol] : 1.14176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-2574.665 E(kin)=10164.956 temperature=457.739 | | Etotal =-12739.621 grad(E)=34.349 E(BOND)=3301.111 E(ANGL)=3165.252 | | E(DIHE)=4151.513 E(IMPR)=593.566 E(VDW )=301.328 E(ELEC)=-24392.712 | | E(HARM)=0.000 E(CDIH)=21.894 E(NCS )=0.000 E(NOE )=118.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3419.987 E(kin)=9971.482 temperature=449.027 | | Etotal =-13391.469 grad(E)=33.800 E(BOND)=3314.967 E(ANGL)=2925.981 | | E(DIHE)=4124.248 E(IMPR)=436.012 E(VDW )=275.063 E(ELEC)=-24605.471 | | E(HARM)=0.000 E(CDIH)=23.401 E(NCS )=0.000 E(NOE )=114.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3099.133 E(kin)=10093.492 temperature=454.521 | | Etotal =-13192.625 grad(E)=34.077 E(BOND)=3336.383 E(ANGL)=2966.492 | | E(DIHE)=4131.864 E(IMPR)=479.280 E(VDW )=287.513 E(ELEC)=-24522.411 | | E(HARM)=0.000 E(CDIH)=21.574 E(NCS )=0.000 E(NOE )=106.680 | | 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 50 steps ----------------------- | E(kin)+E(total)=260.007 E(kin)=59.582 temperature=2.683 | | Etotal =220.486 grad(E)=0.268 E(BOND)=62.647 E(ANGL)=66.090 | | E(DIHE)=10.467 E(IMPR)=39.392 E(VDW )=27.652 E(ELEC)=62.027 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=13.061 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3534.257 E(kin)=9971.379 temperature=449.022 | | Etotal =-13505.635 grad(E)=33.499 E(BOND)=3261.280 E(ANGL)=2914.821 | | E(DIHE)=4111.878 E(IMPR)=427.875 E(VDW )=296.311 E(ELEC)=-24687.550 | | E(HARM)=0.000 E(CDIH)=30.690 E(NCS )=0.000 E(NOE )=139.060 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3482.481 E(kin)=10005.917 temperature=450.578 | | Etotal =-13488.398 grad(E)=33.714 E(BOND)=3282.830 E(ANGL)=2927.844 | | E(DIHE)=4112.744 E(IMPR)=443.929 E(VDW )=265.931 E(ELEC)=-24674.792 | | E(HARM)=0.000 E(CDIH)=22.714 E(NCS )=0.000 E(NOE )=130.402 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.184 E(kin)=46.230 temperature=2.082 | | Etotal =56.195 grad(E)=0.230 E(BOND)=51.015 E(ANGL)=29.590 | | E(DIHE)=8.953 E(IMPR)=10.939 E(VDW )=25.800 E(ELEC)=29.048 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=13.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3290.807 E(kin)=10049.704 temperature=452.550 | | Etotal =-13340.511 grad(E)=33.895 E(BOND)=3309.606 E(ANGL)=2947.168 | | E(DIHE)=4122.304 E(IMPR)=461.605 E(VDW )=276.722 E(ELEC)=-24598.601 | | E(HARM)=0.000 E(CDIH)=22.144 E(NCS )=0.000 E(NOE )=118.541 | | 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 100 steps ----------------------- | E(kin)+E(total)=266.964 E(kin)=69.000 temperature=3.107 | | Etotal =218.533 grad(E)=0.309 E(BOND)=63.092 E(ANGL)=54.728 | | E(DIHE)=13.647 E(IMPR)=33.884 E(VDW )=28.837 E(ELEC)=90.281 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=17.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3516.265 E(kin)=9871.169 temperature=444.510 | | Etotal =-13387.434 grad(E)=34.023 E(BOND)=3349.302 E(ANGL)=3001.176 | | E(DIHE)=4148.759 E(IMPR)=460.383 E(VDW )=382.152 E(ELEC)=-24863.723 | | E(HARM)=0.000 E(CDIH)=18.361 E(NCS )=0.000 E(NOE )=116.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3551.353 E(kin)=9990.237 temperature=449.872 | | Etotal =-13541.590 grad(E)=33.631 E(BOND)=3280.449 E(ANGL)=2929.836 | | E(DIHE)=4124.050 E(IMPR)=448.491 E(VDW )=346.991 E(ELEC)=-24817.276 | | E(HARM)=0.000 E(CDIH)=21.620 E(NCS )=0.000 E(NOE )=124.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.336 E(kin)=48.119 temperature=2.167 | | Etotal =53.600 grad(E)=0.164 E(BOND)=50.935 E(ANGL)=33.215 | | E(DIHE)=18.329 E(IMPR)=12.540 E(VDW )=33.392 E(ELEC)=58.022 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3377.656 E(kin)=10029.882 temperature=451.657 | | Etotal =-13407.538 grad(E)=33.807 E(BOND)=3299.887 E(ANGL)=2941.391 | | E(DIHE)=4122.886 E(IMPR)=457.233 E(VDW )=300.145 E(ELEC)=-24671.493 | | E(HARM)=0.000 E(CDIH)=21.969 E(NCS )=0.000 E(NOE )=120.443 | | 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)=250.659 E(kin)=68.787 temperature=3.098 | | Etotal =204.403 grad(E)=0.297 E(BOND)=60.889 E(ANGL)=49.308 | | E(DIHE)=15.389 E(IMPR)=29.258 E(VDW )=44.982 E(ELEC)=131.081 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=15.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3617.081 E(kin)=10021.493 temperature=451.279 | | Etotal =-13638.574 grad(E)=33.489 E(BOND)=3295.773 E(ANGL)=2902.309 | | E(DIHE)=4103.372 E(IMPR)=434.108 E(VDW )=443.926 E(ELEC)=-24940.024 | | E(HARM)=0.000 E(CDIH)=25.196 E(NCS )=0.000 E(NOE )=96.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3608.077 E(kin)=10007.870 temperature=450.666 | | Etotal =-13615.947 grad(E)=33.574 E(BOND)=3272.633 E(ANGL)=2912.495 | | E(DIHE)=4125.630 E(IMPR)=454.343 E(VDW )=419.579 E(ELEC)=-24930.176 | | E(HARM)=0.000 E(CDIH)=21.967 E(NCS )=0.000 E(NOE )=107.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.427 E(kin)=46.582 temperature=2.098 | | Etotal =64.507 grad(E)=0.180 E(BOND)=47.377 E(ANGL)=36.510 | | E(DIHE)=14.532 E(IMPR)=16.449 E(VDW )=32.454 E(ELEC)=38.521 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=9.601 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3435.261 E(kin)=10024.379 temperature=451.409 | | Etotal =-13459.640 grad(E)=33.749 E(BOND)=3293.074 E(ANGL)=2934.167 | | E(DIHE)=4123.572 E(IMPR)=456.511 E(VDW )=330.004 E(ELEC)=-24736.163 | | E(HARM)=0.000 E(CDIH)=21.969 E(NCS )=0.000 E(NOE )=117.228 | | 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 200 steps ----------------------- | E(kin)+E(total)=240.939 E(kin)=64.669 temperature=2.912 | | Etotal =201.295 grad(E)=0.290 E(BOND)=59.000 E(ANGL)=48.096 | | E(DIHE)=15.226 E(IMPR)=26.669 E(VDW )=66.749 E(ELEC)=160.638 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=15.082 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.02338 -0.01866 0.03700 ang. mom. [amu A/ps] :-363630.67593 79612.61966 113711.33163 kin. ener. [Kcal/mol] : 1.00775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-4020.582 E(kin)=9425.025 temperature=424.420 | | Etotal =-13445.607 grad(E)=33.121 E(BOND)=3229.828 E(ANGL)=2987.578 | | E(DIHE)=4103.372 E(IMPR)=607.751 E(VDW )=443.926 E(ELEC)=-24940.024 | | E(HARM)=0.000 E(CDIH)=25.196 E(NCS )=0.000 E(NOE )=96.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4540.265 E(kin)=9424.284 temperature=424.386 | | Etotal =-13964.549 grad(E)=32.520 E(BOND)=3150.814 E(ANGL)=2767.468 | | E(DIHE)=4147.281 E(IMPR)=486.755 E(VDW )=333.142 E(ELEC)=-24992.977 | | E(HARM)=0.000 E(CDIH)=21.059 E(NCS )=0.000 E(NOE )=121.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4347.385 E(kin)=9501.623 temperature=427.869 | | Etotal =-13849.008 grad(E)=32.659 E(BOND)=3128.653 E(ANGL)=2822.836 | | E(DIHE)=4125.911 E(IMPR)=508.067 E(VDW )=344.707 E(ELEC)=-24909.844 | | E(HARM)=0.000 E(CDIH)=21.694 E(NCS )=0.000 E(NOE )=108.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.351 E(kin)=58.485 temperature=2.634 | | Etotal =127.668 grad(E)=0.181 E(BOND)=38.565 E(ANGL)=56.531 | | E(DIHE)=15.018 E(IMPR)=31.435 E(VDW )=28.284 E(ELEC)=44.247 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=8.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4640.183 E(kin)=9406.094 temperature=423.567 | | Etotal =-14046.277 grad(E)=32.334 E(BOND)=3093.151 E(ANGL)=2816.684 | | E(DIHE)=4120.403 E(IMPR)=502.205 E(VDW )=313.625 E(ELEC)=-25031.275 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=118.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4631.823 E(kin)=9448.475 temperature=425.476 | | Etotal =-14080.298 grad(E)=32.410 E(BOND)=3092.475 E(ANGL)=2765.237 | | E(DIHE)=4127.419 E(IMPR)=492.350 E(VDW )=311.830 E(ELEC)=-25013.747 | | E(HARM)=0.000 E(CDIH)=20.571 E(NCS )=0.000 E(NOE )=123.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.561 E(kin)=58.395 temperature=2.630 | | Etotal =62.310 grad(E)=0.157 E(BOND)=48.477 E(ANGL)=45.431 | | E(DIHE)=16.188 E(IMPR)=10.535 E(VDW )=16.804 E(ELEC)=25.580 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=3.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4489.604 E(kin)=9475.049 temperature=426.672 | | Etotal =-13964.653 grad(E)=32.534 E(BOND)=3110.564 E(ANGL)=2794.037 | | E(DIHE)=4126.665 E(IMPR)=500.208 E(VDW )=328.268 E(ELEC)=-24961.796 | | E(HARM)=0.000 E(CDIH)=21.132 E(NCS )=0.000 E(NOE )=116.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.847 E(kin)=64.198 temperature=2.891 | | Etotal =153.182 grad(E)=0.210 E(BOND)=47.390 E(ANGL)=58.816 | | E(DIHE)=15.632 E(IMPR)=24.725 E(VDW )=28.485 E(ELEC)=63.285 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=9.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4697.180 E(kin)=9529.090 temperature=429.106 | | Etotal =-14226.270 grad(E)=32.246 E(BOND)=3065.365 E(ANGL)=2792.462 | | E(DIHE)=4096.087 E(IMPR)=481.972 E(VDW )=397.172 E(ELEC)=-25213.854 | | E(HARM)=0.000 E(CDIH)=21.679 E(NCS )=0.000 E(NOE )=132.847 | | 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)=-4645.531 E(kin)=9449.159 temperature=425.506 | | Etotal =-14094.690 grad(E)=32.405 E(BOND)=3095.955 E(ANGL)=2784.830 | | E(DIHE)=4113.850 E(IMPR)=497.098 E(VDW )=391.507 E(ELEC)=-25122.377 | | E(HARM)=0.000 E(CDIH)=19.865 E(NCS )=0.000 E(NOE )=124.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.397 E(kin)=51.895 temperature=2.337 | | Etotal =57.527 grad(E)=0.172 E(BOND)=40.923 E(ANGL)=36.127 | | E(DIHE)=10.674 E(IMPR)=12.235 E(VDW )=25.779 E(ELEC)=55.461 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=12.027 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4541.580 E(kin)=9466.419 temperature=426.284 | | Etotal =-14007.999 grad(E)=32.491 E(BOND)=3105.694 E(ANGL)=2790.968 | | E(DIHE)=4122.393 E(IMPR)=499.171 E(VDW )=349.348 E(ELEC)=-25015.323 | | E(HARM)=0.000 E(CDIH)=20.710 E(NCS )=0.000 E(NOE )=119.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.226 E(kin)=61.598 temperature=2.774 | | Etotal =143.192 grad(E)=0.207 E(BOND)=45.857 E(ANGL)=52.537 | | E(DIHE)=15.407 E(IMPR)=21.438 E(VDW )=40.634 E(ELEC)=97.086 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=11.374 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 961374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4819.958 E(kin)=9430.110 temperature=424.649 | | Etotal =-14250.068 grad(E)=32.573 E(BOND)=3065.252 E(ANGL)=2789.959 | | E(DIHE)=4127.800 E(IMPR)=458.410 E(VDW )=459.787 E(ELEC)=-25302.997 | | E(HARM)=0.000 E(CDIH)=23.935 E(NCS )=0.000 E(NOE )=127.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4764.605 E(kin)=9451.760 temperature=425.623 | | Etotal =-14216.365 grad(E)=32.340 E(BOND)=3093.612 E(ANGL)=2775.619 | | E(DIHE)=4111.715 E(IMPR)=464.003 E(VDW )=382.468 E(ELEC)=-25185.036 | | E(HARM)=0.000 E(CDIH)=20.531 E(NCS )=0.000 E(NOE )=120.723 | | 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)=24.532 E(kin)=44.339 temperature=1.997 | | Etotal =49.931 grad(E)=0.174 E(BOND)=38.493 E(ANGL)=40.872 | | E(DIHE)=12.992 E(IMPR)=10.969 E(VDW )=31.774 E(ELEC)=57.220 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=9.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4597.336 E(kin)=9462.754 temperature=426.119 | | Etotal =-14060.090 grad(E)=32.453 E(BOND)=3102.674 E(ANGL)=2787.131 | | E(DIHE)=4119.724 E(IMPR)=490.379 E(VDW )=357.628 E(ELEC)=-25057.751 | | E(HARM)=0.000 E(CDIH)=20.665 E(NCS )=0.000 E(NOE )=119.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.781 E(kin)=58.116 temperature=2.617 | | Etotal =155.376 grad(E)=0.210 E(BOND)=44.440 E(ANGL)=50.318 | | E(DIHE)=15.544 E(IMPR)=24.631 E(VDW )=41.188 E(ELEC)=115.275 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=10.913 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.04837 -0.02292 0.01729 ang. mom. [amu A/ps] : 157336.40966-387135.30212-149538.69989 kin. ener. [Kcal/mol] : 1.40850 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-5206.032 E(kin)=8845.479 temperature=398.322 | | Etotal =-14051.511 grad(E)=32.282 E(BOND)=3001.723 E(ANGL)=2868.681 | | E(DIHE)=4127.800 E(IMPR)=641.774 E(VDW )=459.787 E(ELEC)=-25302.997 | | E(HARM)=0.000 E(CDIH)=23.935 E(NCS )=0.000 E(NOE )=127.787 | | 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 963307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5870.163 E(kin)=8885.597 temperature=400.128 | | Etotal =-14755.760 grad(E)=31.363 E(BOND)=2932.143 E(ANGL)=2661.903 | | E(DIHE)=4106.471 E(IMPR)=539.597 E(VDW )=333.410 E(ELEC)=-25471.272 | | E(HARM)=0.000 E(CDIH)=18.039 E(NCS )=0.000 E(NOE )=123.949 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5614.580 E(kin)=8963.858 temperature=403.653 | | Etotal =-14578.439 grad(E)=31.609 E(BOND)=2997.938 E(ANGL)=2688.958 | | E(DIHE)=4116.830 E(IMPR)=557.187 E(VDW )=385.028 E(ELEC)=-25457.964 | | E(HARM)=0.000 E(CDIH)=18.664 E(NCS )=0.000 E(NOE )=114.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.593 E(kin)=61.997 temperature=2.792 | | Etotal =190.530 grad(E)=0.236 E(BOND)=38.752 E(ANGL)=59.044 | | E(DIHE)=12.194 E(IMPR)=25.525 E(VDW )=40.735 E(ELEC)=88.744 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=10.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5879.913 E(kin)=8865.897 temperature=399.241 | | Etotal =-14745.810 grad(E)=31.723 E(BOND)=2973.964 E(ANGL)=2653.032 | | E(DIHE)=4128.306 E(IMPR)=499.891 E(VDW )=491.559 E(ELEC)=-25618.009 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=116.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5934.437 E(kin)=8885.286 temperature=400.114 | | Etotal =-14819.723 grad(E)=31.382 E(BOND)=2973.927 E(ANGL)=2603.872 | | E(DIHE)=4121.142 E(IMPR)=523.995 E(VDW )=405.912 E(ELEC)=-25585.647 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=120.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.486 E(kin)=54.681 temperature=2.462 | | Etotal =63.485 grad(E)=0.268 E(BOND)=33.805 E(ANGL)=38.087 | | E(DIHE)=9.289 E(IMPR)=17.482 E(VDW )=70.755 E(ELEC)=54.648 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=6.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5774.509 E(kin)=8924.572 temperature=401.884 | | Etotal =-14699.081 grad(E)=31.496 E(BOND)=2985.933 E(ANGL)=2646.415 | | E(DIHE)=4118.986 E(IMPR)=540.591 E(VDW )=395.470 E(ELEC)=-25521.805 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=117.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.649 E(kin)=70.429 temperature=3.171 | | Etotal =186.335 grad(E)=0.277 E(BOND)=38.293 E(ANGL)=65.408 | | E(DIHE)=11.052 E(IMPR)=27.459 E(VDW )=58.667 E(ELEC)=97.502 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=9.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6008.167 E(kin)=8988.655 temperature=404.769 | | Etotal =-14996.822 grad(E)=31.220 E(BOND)=2925.201 E(ANGL)=2606.883 | | E(DIHE)=4135.632 E(IMPR)=495.679 E(VDW )=519.993 E(ELEC)=-25826.775 | | E(HARM)=0.000 E(CDIH)=25.816 E(NCS )=0.000 E(NOE )=120.748 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5966.150 E(kin)=8900.615 temperature=400.805 | | Etotal =-14866.766 grad(E)=31.416 E(BOND)=2973.905 E(ANGL)=2602.648 | | E(DIHE)=4136.903 E(IMPR)=510.525 E(VDW )=481.240 E(ELEC)=-25705.980 | | E(HARM)=0.000 E(CDIH)=17.878 E(NCS )=0.000 E(NOE )=116.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.150 E(kin)=52.658 temperature=2.371 | | Etotal =60.959 grad(E)=0.254 E(BOND)=41.466 E(ANGL)=34.966 | | E(DIHE)=4.537 E(IMPR)=9.848 E(VDW )=29.710 E(ELEC)=52.399 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=4.013 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5838.389 E(kin)=8916.587 temperature=401.524 | | Etotal =-14754.976 grad(E)=31.469 E(BOND)=2981.923 E(ANGL)=2631.826 | | E(DIHE)=4124.958 E(IMPR)=530.569 E(VDW )=424.060 E(ELEC)=-25583.197 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=117.141 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.776 E(kin)=66.020 temperature=2.973 | | Etotal =175.026 grad(E)=0.272 E(BOND)=39.785 E(ANGL)=60.707 | | E(DIHE)=12.634 E(IMPR)=27.127 E(VDW )=64.989 E(ELEC)=121.618 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=8.033 | | 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 974575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6151.554 E(kin)=8902.855 temperature=400.906 | | Etotal =-15054.409 grad(E)=31.117 E(BOND)=2968.563 E(ANGL)=2579.442 | | E(DIHE)=4111.903 E(IMPR)=524.030 E(VDW )=570.744 E(ELEC)=-25936.879 | | E(HARM)=0.000 E(CDIH)=20.006 E(NCS )=0.000 E(NOE )=107.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6119.773 E(kin)=8897.602 temperature=400.669 | | Etotal =-15017.375 grad(E)=31.287 E(BOND)=2953.972 E(ANGL)=2588.415 | | E(DIHE)=4126.179 E(IMPR)=524.369 E(VDW )=552.041 E(ELEC)=-25886.435 | | E(HARM)=0.000 E(CDIH)=17.494 E(NCS )=0.000 E(NOE )=106.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.883 E(kin)=43.344 temperature=1.952 | | Etotal =43.914 grad(E)=0.116 E(BOND)=36.100 E(ANGL)=33.533 | | E(DIHE)=11.654 E(IMPR)=9.882 E(VDW )=29.808 E(ELEC)=43.628 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=7.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5908.735 E(kin)=8911.840 temperature=401.310 | | Etotal =-14820.576 grad(E)=31.424 E(BOND)=2974.935 E(ANGL)=2620.973 | | E(DIHE)=4125.263 E(IMPR)=529.019 E(VDW )=456.055 E(ELEC)=-25659.007 | | E(HARM)=0.000 E(CDIH)=17.681 E(NCS )=0.000 E(NOE )=114.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.708 E(kin)=61.695 temperature=2.778 | | Etotal =190.703 grad(E)=0.255 E(BOND)=40.736 E(ANGL)=58.297 | | E(DIHE)=12.408 E(IMPR)=24.156 E(VDW )=80.380 E(ELEC)=169.736 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=9.067 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.00126 -0.03454 0.03010 ang. mom. [amu A/ps] : 113173.33741-253080.91333-145838.07721 kin. ener. [Kcal/mol] : 0.93523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-6482.044 E(kin)=8344.447 temperature=375.760 | | Etotal =-14826.491 grad(E)=30.927 E(BOND)=2909.132 E(ANGL)=2657.179 | | E(DIHE)=4111.903 E(IMPR)=733.643 E(VDW )=570.744 E(ELEC)=-25936.879 | | E(HARM)=0.000 E(CDIH)=20.006 E(NCS )=0.000 E(NOE )=107.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7190.823 E(kin)=8365.038 temperature=376.687 | | Etotal =-15555.861 grad(E)=30.092 E(BOND)=2826.338 E(ANGL)=2486.148 | | E(DIHE)=4126.253 E(IMPR)=506.330 E(VDW )=589.660 E(ELEC)=-26213.048 | | E(HARM)=0.000 E(CDIH)=18.002 E(NCS )=0.000 E(NOE )=104.458 | | 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)=-6900.957 E(kin)=8414.537 temperature=378.916 | | Etotal =-15315.494 grad(E)=30.469 E(BOND)=2856.521 E(ANGL)=2502.195 | | E(DIHE)=4126.948 E(IMPR)=574.190 E(VDW )=499.558 E(ELEC)=-26001.065 | | E(HARM)=0.000 E(CDIH)=18.566 E(NCS )=0.000 E(NOE )=107.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=217.265 E(kin)=56.283 temperature=2.534 | | Etotal =191.659 grad(E)=0.223 E(BOND)=43.353 E(ANGL)=45.215 | | E(DIHE)=10.559 E(IMPR)=46.453 E(VDW )=46.109 E(ELEC)=87.215 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=6.540 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 978044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7362.137 E(kin)=8376.255 temperature=377.192 | | Etotal =-15738.392 grad(E)=30.135 E(BOND)=2840.503 E(ANGL)=2492.091 | | E(DIHE)=4136.447 E(IMPR)=493.416 E(VDW )=579.492 E(ELEC)=-26419.048 | | E(HARM)=0.000 E(CDIH)=18.944 E(NCS )=0.000 E(NOE )=119.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7298.120 E(kin)=8349.702 temperature=375.997 | | Etotal =-15647.823 grad(E)=30.095 E(BOND)=2815.319 E(ANGL)=2448.475 | | E(DIHE)=4146.633 E(IMPR)=514.639 E(VDW )=566.577 E(ELEC)=-26268.225 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=113.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.125 E(kin)=49.342 temperature=2.222 | | Etotal =59.694 grad(E)=0.238 E(BOND)=41.362 E(ANGL)=35.522 | | E(DIHE)=8.705 E(IMPR)=15.301 E(VDW )=26.475 E(ELEC)=63.497 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=6.663 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7099.539 E(kin)=8382.120 temperature=377.456 | | Etotal =-15481.659 grad(E)=30.282 E(BOND)=2835.920 E(ANGL)=2475.335 | | E(DIHE)=4136.790 E(IMPR)=544.414 E(VDW )=533.067 E(ELEC)=-26134.645 | | E(HARM)=0.000 E(CDIH)=16.915 E(NCS )=0.000 E(NOE )=110.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.091 E(kin)=62.065 temperature=2.795 | | Etotal =218.538 grad(E)=0.297 E(BOND)=47.112 E(ANGL)=48.729 | | E(DIHE)=13.802 E(IMPR)=45.636 E(VDW )=50.363 E(ELEC)=153.827 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=7.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 978314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7428.105 E(kin)=8292.660 temperature=373.428 | | Etotal =-15720.764 grad(E)=30.042 E(BOND)=2795.107 E(ANGL)=2456.018 | | E(DIHE)=4113.341 E(IMPR)=513.451 E(VDW )=569.662 E(ELEC)=-26314.528 | | E(HARM)=0.000 E(CDIH)=18.881 E(NCS )=0.000 E(NOE )=127.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7430.251 E(kin)=8333.179 temperature=375.252 | | Etotal =-15763.430 grad(E)=29.957 E(BOND)=2798.302 E(ANGL)=2429.358 | | E(DIHE)=4129.901 E(IMPR)=515.799 E(VDW )=597.031 E(ELEC)=-26362.146 | | E(HARM)=0.000 E(CDIH)=16.199 E(NCS )=0.000 E(NOE )=112.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.282 E(kin)=37.462 temperature=1.687 | | Etotal =35.594 grad(E)=0.186 E(BOND)=32.551 E(ANGL)=31.807 | | E(DIHE)=11.476 E(IMPR)=21.427 E(VDW )=21.969 E(ELEC)=31.248 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=9.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7209.776 E(kin)=8365.806 temperature=376.722 | | Etotal =-15575.582 grad(E)=30.174 E(BOND)=2823.381 E(ANGL)=2460.009 | | E(DIHE)=4134.494 E(IMPR)=534.876 E(VDW )=554.389 E(ELEC)=-26210.479 | | E(HARM)=0.000 E(CDIH)=16.676 E(NCS )=0.000 E(NOE )=111.072 | | 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 150 steps ----------------------- | E(kin)+E(total)=259.098 E(kin)=59.733 temperature=2.690 | | Etotal =223.394 grad(E)=0.306 E(BOND)=46.340 E(ANGL)=48.888 | | E(DIHE)=13.470 E(IMPR)=41.514 E(VDW )=52.545 E(ELEC)=166.139 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=8.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 979662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7321.059 E(kin)=8321.496 temperature=374.726 | | Etotal =-15642.555 grad(E)=30.126 E(BOND)=2812.862 E(ANGL)=2429.227 | | E(DIHE)=4118.871 E(IMPR)=514.707 E(VDW )=582.807 E(ELEC)=-26220.318 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=109.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7411.082 E(kin)=8315.485 temperature=374.456 | | Etotal =-15726.567 grad(E)=29.992 E(BOND)=2796.493 E(ANGL)=2419.801 | | E(DIHE)=4125.237 E(IMPR)=515.471 E(VDW )=595.357 E(ELEC)=-26305.394 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=109.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.434 E(kin)=38.044 temperature=1.713 | | Etotal =62.857 grad(E)=0.163 E(BOND)=22.377 E(ANGL)=38.035 | | E(DIHE)=13.602 E(IMPR)=10.585 E(VDW )=21.117 E(ELEC)=42.245 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=6.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7260.103 E(kin)=8353.226 temperature=376.155 | | Etotal =-15613.329 grad(E)=30.128 E(BOND)=2816.659 E(ANGL)=2449.957 | | E(DIHE)=4132.180 E(IMPR)=530.025 E(VDW )=564.631 E(ELEC)=-26234.207 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=110.558 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=241.655 E(kin)=59.268 temperature=2.669 | | Etotal =206.617 grad(E)=0.288 E(BOND)=43.258 E(ANGL)=49.571 | | E(DIHE)=14.086 E(IMPR)=37.298 E(VDW )=49.969 E(ELEC)=151.119 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=7.731 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.01366 0.00187 0.01695 ang. mom. [amu A/ps] : 250470.72493 375143.94090 -80603.03806 kin. ener. [Kcal/mol] : 0.21251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-7715.032 E(kin)=7703.911 temperature=346.916 | | Etotal =-15418.942 grad(E)=30.060 E(BOND)=2758.694 E(ANGL)=2501.124 | | E(DIHE)=4118.871 E(IMPR)=720.590 E(VDW )=582.807 E(ELEC)=-26220.318 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=109.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8341.710 E(kin)=7798.612 temperature=351.180 | | Etotal =-16140.322 grad(E)=29.167 E(BOND)=2627.135 E(ANGL)=2338.302 | | E(DIHE)=4152.404 E(IMPR)=502.781 E(VDW )=646.197 E(ELEC)=-26549.902 | | E(HARM)=0.000 E(CDIH)=16.905 E(NCS )=0.000 E(NOE )=125.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8080.152 E(kin)=7851.268 temperature=353.551 | | Etotal =-15931.420 grad(E)=29.386 E(BOND)=2713.317 E(ANGL)=2362.101 | | E(DIHE)=4139.410 E(IMPR)=559.365 E(VDW )=584.489 E(ELEC)=-26417.432 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=111.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=222.648 E(kin)=54.287 temperature=2.445 | | Etotal =206.082 grad(E)=0.304 E(BOND)=45.342 E(ANGL)=43.565 | | E(DIHE)=13.095 E(IMPR)=48.452 E(VDW )=43.289 E(ELEC)=102.673 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8554.656 E(kin)=7758.819 temperature=349.388 | | Etotal =-16313.475 grad(E)=28.997 E(BOND)=2659.954 E(ANGL)=2318.418 | | E(DIHE)=4209.358 E(IMPR)=492.531 E(VDW )=692.964 E(ELEC)=-26814.106 | | E(HARM)=0.000 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=118.347 | | 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)=-8483.352 E(kin)=7797.254 temperature=351.119 | | Etotal =-16280.606 grad(E)=29.020 E(BOND)=2675.044 E(ANGL)=2304.875 | | E(DIHE)=4170.369 E(IMPR)=520.435 E(VDW )=687.906 E(ELEC)=-26764.837 | | E(HARM)=0.000 E(CDIH)=13.948 E(NCS )=0.000 E(NOE )=111.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.658 E(kin)=43.895 temperature=1.977 | | Etotal =66.038 grad(E)=0.181 E(BOND)=30.767 E(ANGL)=28.071 | | E(DIHE)=16.906 E(IMPR)=15.008 E(VDW )=46.556 E(ELEC)=95.277 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=7.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8281.752 E(kin)=7824.261 temperature=352.335 | | Etotal =-16106.013 grad(E)=29.203 E(BOND)=2694.180 E(ANGL)=2333.488 | | E(DIHE)=4154.889 E(IMPR)=539.900 E(VDW )=636.198 E(ELEC)=-26591.134 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=111.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=260.097 E(kin)=56.270 temperature=2.534 | | Etotal =232.160 grad(E)=0.310 E(BOND)=43.214 E(ANGL)=46.493 | | E(DIHE)=21.639 E(IMPR)=40.808 E(VDW )=68.516 E(ELEC)=199.956 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8603.989 E(kin)=7807.536 temperature=351.582 | | Etotal =-16411.525 grad(E)=28.761 E(BOND)=2665.279 E(ANGL)=2264.469 | | E(DIHE)=4163.097 E(IMPR)=484.790 E(VDW )=646.892 E(ELEC)=-26753.000 | | E(HARM)=0.000 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=103.637 | | 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)=-8561.256 E(kin)=7778.908 temperature=350.293 | | Etotal =-16340.163 grad(E)=28.913 E(BOND)=2649.496 E(ANGL)=2297.291 | | E(DIHE)=4189.454 E(IMPR)=495.820 E(VDW )=661.001 E(ELEC)=-26755.499 | | E(HARM)=0.000 E(CDIH)=13.400 E(NCS )=0.000 E(NOE )=108.874 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.309 E(kin)=37.575 temperature=1.692 | | Etotal =49.360 grad(E)=0.205 E(BOND)=34.768 E(ANGL)=31.216 | | E(DIHE)=17.564 E(IMPR)=10.149 E(VDW )=41.758 E(ELEC)=40.418 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=3.061 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8374.920 E(kin)=7809.144 temperature=351.655 | | Etotal =-16184.063 grad(E)=29.106 E(BOND)=2679.285 E(ANGL)=2321.422 | | E(DIHE)=4166.411 E(IMPR)=525.207 E(VDW )=644.466 E(ELEC)=-26645.923 | | E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=110.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.494 E(kin)=55.124 temperature=2.482 | | Etotal =221.196 grad(E)=0.311 E(BOND)=45.734 E(ANGL)=45.355 | | E(DIHE)=26.086 E(IMPR)=39.703 E(VDW )=62.029 E(ELEC)=182.217 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=5.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 987780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8693.192 E(kin)=7789.740 temperature=350.781 | | Etotal =-16482.932 grad(E)=28.653 E(BOND)=2612.999 E(ANGL)=2323.051 | | E(DIHE)=4153.749 E(IMPR)=547.808 E(VDW )=703.633 E(ELEC)=-26956.968 | | E(HARM)=0.000 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=118.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8638.496 E(kin)=7783.256 temperature=350.489 | | Etotal =-16421.752 grad(E)=28.858 E(BOND)=2654.462 E(ANGL)=2301.804 | | E(DIHE)=4139.379 E(IMPR)=515.189 E(VDW )=660.150 E(ELEC)=-26822.921 | | E(HARM)=0.000 E(CDIH)=14.383 E(NCS )=0.000 E(NOE )=115.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.850 E(kin)=39.565 temperature=1.782 | | Etotal =54.270 grad(E)=0.188 E(BOND)=31.358 E(ANGL)=42.820 | | E(DIHE)=10.774 E(IMPR)=30.212 E(VDW )=39.632 E(ELEC)=87.678 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8440.814 E(kin)=7802.672 temperature=351.363 | | Etotal =-16243.485 grad(E)=29.044 E(BOND)=2673.080 E(ANGL)=2316.518 | | E(DIHE)=4159.653 E(IMPR)=522.702 E(VDW )=648.387 E(ELEC)=-26690.172 | | E(HARM)=0.000 E(CDIH)=14.269 E(NCS )=0.000 E(NOE )=112.079 | | 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 200 steps ----------------------- | E(kin)+E(total)=245.817 E(kin)=52.877 temperature=2.381 | | Etotal =219.146 grad(E)=0.305 E(BOND)=43.933 E(ANGL)=45.534 | | E(DIHE)=26.008 E(IMPR)=37.805 E(VDW )=57.658 E(ELEC)=180.826 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.00090 0.01791 0.01191 ang. mom. [amu A/ps] : -87065.10993 13959.81589 -23878.07074 kin. ener. [Kcal/mol] : 0.20632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-8883.018 E(kin)=7360.925 temperature=331.471 | | Etotal =-16243.943 grad(E)=28.700 E(BOND)=2563.210 E(ANGL)=2392.705 | | E(DIHE)=4153.749 E(IMPR)=766.931 E(VDW )=703.633 E(ELEC)=-26956.968 | | E(HARM)=0.000 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=118.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9668.912 E(kin)=7244.485 temperature=326.227 | | Etotal =-16913.397 grad(E)=28.074 E(BOND)=2539.231 E(ANGL)=2187.704 | | E(DIHE)=4145.477 E(IMPR)=514.909 E(VDW )=594.900 E(ELEC)=-27022.907 | | E(HARM)=0.000 E(CDIH)=13.502 E(NCS )=0.000 E(NOE )=113.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9370.162 E(kin)=7312.107 temperature=329.272 | | Etotal =-16682.269 grad(E)=28.281 E(BOND)=2554.861 E(ANGL)=2209.375 | | E(DIHE)=4143.086 E(IMPR)=560.192 E(VDW )=613.208 E(ELEC)=-26896.488 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=119.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=205.582 E(kin)=63.366 temperature=2.853 | | Etotal =165.595 grad(E)=0.278 E(BOND)=40.520 E(ANGL)=47.084 | | E(DIHE)=9.464 E(IMPR)=59.768 E(VDW )=27.231 E(ELEC)=56.020 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=8.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 992320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9827.518 E(kin)=7231.473 temperature=325.641 | | Etotal =-17058.991 grad(E)=28.061 E(BOND)=2490.786 E(ANGL)=2182.113 | | E(DIHE)=4184.890 E(IMPR)=499.732 E(VDW )=762.953 E(ELEC)=-27300.449 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=106.388 | | 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)=-9743.547 E(kin)=7237.428 temperature=325.910 | | Etotal =-16980.975 grad(E)=27.899 E(BOND)=2518.269 E(ANGL)=2158.776 | | E(DIHE)=4180.578 E(IMPR)=502.759 E(VDW )=691.548 E(ELEC)=-27149.091 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=102.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.065 E(kin)=46.950 temperature=2.114 | | Etotal =60.803 grad(E)=0.169 E(BOND)=37.695 E(ANGL)=29.369 | | E(DIHE)=13.609 E(IMPR)=12.998 E(VDW )=58.159 E(ELEC)=106.602 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=4.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9556.854 E(kin)=7274.767 temperature=327.591 | | Etotal =-16831.622 grad(E)=28.090 E(BOND)=2536.565 E(ANGL)=2184.076 | | E(DIHE)=4161.832 E(IMPR)=531.476 E(VDW )=652.378 E(ELEC)=-27022.789 | | E(HARM)=0.000 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=111.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=238.061 E(kin)=67.112 temperature=3.022 | | Etotal =194.591 grad(E)=0.299 E(BOND)=43.199 E(ANGL)=46.688 | | E(DIHE)=22.109 E(IMPR)=51.916 E(VDW )=59.969 E(ELEC)=152.326 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=10.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9979.067 E(kin)=7246.241 temperature=326.306 | | Etotal =-17225.309 grad(E)=27.629 E(BOND)=2460.063 E(ANGL)=2112.197 | | E(DIHE)=4170.349 E(IMPR)=495.755 E(VDW )=739.999 E(ELEC)=-27324.191 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=112.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9907.679 E(kin)=7234.146 temperature=325.762 | | Etotal =-17141.825 grad(E)=27.771 E(BOND)=2514.452 E(ANGL)=2130.748 | | E(DIHE)=4188.538 E(IMPR)=483.312 E(VDW )=794.588 E(ELEC)=-27374.051 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=108.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.755 E(kin)=35.129 temperature=1.582 | | Etotal =50.715 grad(E)=0.111 E(BOND)=36.198 E(ANGL)=30.034 | | E(DIHE)=12.662 E(IMPR)=18.738 E(VDW )=25.163 E(ELEC)=44.349 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=5.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9673.796 E(kin)=7261.227 temperature=326.981 | | Etotal =-16935.023 grad(E)=27.984 E(BOND)=2529.194 E(ANGL)=2166.300 | | E(DIHE)=4170.734 E(IMPR)=515.421 E(VDW )=699.782 E(ELEC)=-27139.876 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=110.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=256.190 E(kin)=61.487 temperature=2.769 | | Etotal =217.910 grad(E)=0.294 E(BOND)=42.303 E(ANGL)=48.845 | | E(DIHE)=23.191 E(IMPR)=49.289 E(VDW )=84.278 E(ELEC)=208.670 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=9.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 997551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9975.418 E(kin)=7237.735 temperature=325.923 | | Etotal =-17213.152 grad(E)=27.520 E(BOND)=2461.311 E(ANGL)=2102.177 | | E(DIHE)=4161.405 E(IMPR)=499.332 E(VDW )=757.813 E(ELEC)=-27318.754 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=113.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10001.570 E(kin)=7216.384 temperature=324.962 | | Etotal =-17217.954 grad(E)=27.720 E(BOND)=2495.695 E(ANGL)=2118.255 | | E(DIHE)=4170.499 E(IMPR)=492.311 E(VDW )=693.899 E(ELEC)=-27309.819 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=108.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.722 E(kin)=33.075 temperature=1.489 | | Etotal =35.467 grad(E)=0.113 E(BOND)=38.068 E(ANGL)=24.504 | | E(DIHE)=6.849 E(IMPR)=8.421 E(VDW )=28.817 E(ELEC)=39.758 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=11.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9755.739 E(kin)=7250.016 temperature=326.476 | | Etotal =-17005.756 grad(E)=27.918 E(BOND)=2520.819 E(ANGL)=2154.288 | | E(DIHE)=4170.675 E(IMPR)=509.644 E(VDW )=698.311 E(ELEC)=-27182.362 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=110.062 | | 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 200 steps ----------------------- | E(kin)+E(total)=263.529 E(kin)=59.043 temperature=2.659 | | Etotal =225.693 grad(E)=0.285 E(BOND)=43.759 E(ANGL)=48.706 | | E(DIHE)=20.374 E(IMPR)=44.044 E(VDW )=74.439 E(ELEC)=196.132 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=10.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.01478 -0.00181 -0.01802 ang. mom. [amu A/ps] : 91664.06057 -26088.46220 -36645.77333 kin. ener. [Kcal/mol] : 0.24318 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-10328.165 E(kin)=6670.207 temperature=300.367 | | Etotal =-16998.371 grad(E)=27.703 E(BOND)=2414.620 E(ANGL)=2167.399 | | E(DIHE)=4161.405 E(IMPR)=695.582 E(VDW )=757.813 E(ELEC)=-27318.754 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=113.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1001505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11033.965 E(kin)=6671.232 temperature=300.413 | | Etotal =-17705.197 grad(E)=27.341 E(BOND)=2397.963 E(ANGL)=2057.907 | | E(DIHE)=4154.895 E(IMPR)=454.320 E(VDW )=726.796 E(ELEC)=-27631.025 | | E(HARM)=0.000 E(CDIH)=13.404 E(NCS )=0.000 E(NOE )=120.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10755.329 E(kin)=6749.614 temperature=303.943 | | Etotal =-17504.943 grad(E)=27.260 E(BOND)=2441.951 E(ANGL)=2026.783 | | E(DIHE)=4173.388 E(IMPR)=511.180 E(VDW )=702.736 E(ELEC)=-27494.391 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=120.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.891 E(kin)=59.095 temperature=2.661 | | Etotal =197.621 grad(E)=0.362 E(BOND)=45.016 E(ANGL)=38.195 | | E(DIHE)=9.306 E(IMPR)=44.747 E(VDW )=32.896 E(ELEC)=101.764 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=14.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1002716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11259.180 E(kin)=6683.035 temperature=300.945 | | Etotal =-17942.215 grad(E)=26.867 E(BOND)=2367.339 E(ANGL)=1985.817 | | E(DIHE)=4168.478 E(IMPR)=437.672 E(VDW )=929.503 E(ELEC)=-27949.510 | | E(HARM)=0.000 E(CDIH)=16.209 E(NCS )=0.000 E(NOE )=102.278 | | 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)=-11201.196 E(kin)=6690.124 temperature=301.264 | | Etotal =-17891.320 grad(E)=26.827 E(BOND)=2398.612 E(ANGL)=1968.622 | | E(DIHE)=4172.715 E(IMPR)=462.876 E(VDW )=858.338 E(ELEC)=-27868.994 | | E(HARM)=0.000 E(CDIH)=12.187 E(NCS )=0.000 E(NOE )=104.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.867 E(kin)=45.638 temperature=2.055 | | Etotal =55.401 grad(E)=0.215 E(BOND)=40.062 E(ANGL)=38.095 | | E(DIHE)=11.332 E(IMPR)=10.736 E(VDW )=82.264 E(ELEC)=111.764 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10978.262 E(kin)=6719.869 temperature=302.603 | | Etotal =-17698.132 grad(E)=27.044 E(BOND)=2420.281 E(ANGL)=1997.702 | | E(DIHE)=4173.052 E(IMPR)=487.028 E(VDW )=780.537 E(ELEC)=-27681.693 | | E(HARM)=0.000 E(CDIH)=12.392 E(NCS )=0.000 E(NOE )=112.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=277.423 E(kin)=60.599 temperature=2.729 | | Etotal =241.627 grad(E)=0.368 E(BOND)=47.805 E(ANGL)=47.966 | | E(DIHE)=10.374 E(IMPR)=40.522 E(VDW )=99.889 E(ELEC)=215.651 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=14.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1004677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11357.819 E(kin)=6703.192 temperature=301.852 | | Etotal =-18061.011 grad(E)=26.816 E(BOND)=2349.962 E(ANGL)=1954.602 | | E(DIHE)=4163.754 E(IMPR)=452.421 E(VDW )=874.973 E(ELEC)=-27979.425 | | E(HARM)=0.000 E(CDIH)=13.358 E(NCS )=0.000 E(NOE )=109.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11335.330 E(kin)=6674.045 temperature=300.540 | | Etotal =-18009.374 grad(E)=26.707 E(BOND)=2392.513 E(ANGL)=1966.193 | | E(DIHE)=4172.619 E(IMPR)=453.271 E(VDW )=905.917 E(ELEC)=-28021.432 | | E(HARM)=0.000 E(CDIH)=13.027 E(NCS )=0.000 E(NOE )=108.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.361 E(kin)=33.440 temperature=1.506 | | Etotal =46.140 grad(E)=0.162 E(BOND)=40.421 E(ANGL)=29.206 | | E(DIHE)=9.353 E(IMPR)=10.901 E(VDW )=25.048 E(ELEC)=48.907 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=5.014 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11097.285 E(kin)=6704.594 temperature=301.915 | | Etotal =-17801.879 grad(E)=26.932 E(BOND)=2411.025 E(ANGL)=1987.199 | | E(DIHE)=4172.908 E(IMPR)=475.776 E(VDW )=822.330 E(ELEC)=-27794.939 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=111.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=283.122 E(kin)=57.337 temperature=2.582 | | Etotal =247.304 grad(E)=0.352 E(BOND)=47.323 E(ANGL)=45.153 | | E(DIHE)=10.047 E(IMPR)=37.250 E(VDW )=101.756 E(ELEC)=239.688 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=12.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11395.041 E(kin)=6672.635 temperature=300.476 | | Etotal =-18067.676 grad(E)=26.520 E(BOND)=2400.360 E(ANGL)=1936.268 | | E(DIHE)=4151.171 E(IMPR)=467.611 E(VDW )=855.880 E(ELEC)=-28000.311 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=113.382 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11400.887 E(kin)=6665.346 temperature=300.148 | | Etotal =-18066.234 grad(E)=26.629 E(BOND)=2380.758 E(ANGL)=1960.313 | | E(DIHE)=4153.335 E(IMPR)=469.055 E(VDW )=858.040 E(ELEC)=-28011.496 | | E(HARM)=0.000 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=112.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.066 E(kin)=33.804 temperature=1.522 | | Etotal =35.550 grad(E)=0.155 E(BOND)=22.652 E(ANGL)=28.597 | | E(DIHE)=9.791 E(IMPR)=17.026 E(VDW )=16.476 E(ELEC)=29.152 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11173.185 E(kin)=6694.782 temperature=301.474 | | Etotal =-17867.968 grad(E)=26.856 E(BOND)=2403.458 E(ANGL)=1980.478 | | E(DIHE)=4168.014 E(IMPR)=474.096 E(VDW )=831.258 E(ELEC)=-27849.078 | | E(HARM)=0.000 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=111.507 | | 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 200 steps ----------------------- | E(kin)+E(total)=278.392 E(kin)=55.138 temperature=2.483 | | Etotal =243.492 grad(E)=0.341 E(BOND)=44.494 E(ANGL)=43.233 | | E(DIHE)=13.096 E(IMPR)=33.490 E(VDW )=89.848 E(ELEC)=228.240 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=11.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.00875 -0.01490 0.01784 ang. mom. [amu A/ps] : -8550.09310-129718.92421-350661.40703 kin. ener. [Kcal/mol] : 0.27454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-11837.028 E(kin)=6054.043 temperature=272.620 | | Etotal =-17891.071 grad(E)=26.767 E(BOND)=2356.018 E(ANGL)=1999.640 | | E(DIHE)=4151.171 E(IMPR)=625.187 E(VDW )=855.880 E(ELEC)=-28000.311 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=113.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1010492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12419.349 E(kin)=6138.655 temperature=276.431 | | Etotal =-18558.003 grad(E)=26.151 E(BOND)=2320.653 E(ANGL)=1824.925 | | E(DIHE)=4192.966 E(IMPR)=426.755 E(VDW )=811.835 E(ELEC)=-28252.407 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=110.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12171.259 E(kin)=6180.346 temperature=278.308 | | Etotal =-18351.604 grad(E)=26.275 E(BOND)=2295.594 E(ANGL)=1885.618 | | E(DIHE)=4179.198 E(IMPR)=476.208 E(VDW )=781.100 E(ELEC)=-28094.309 | | E(HARM)=0.000 E(CDIH)=11.625 E(NCS )=0.000 E(NOE )=113.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.140 E(kin)=47.888 temperature=2.156 | | Etotal =171.660 grad(E)=0.247 E(BOND)=37.789 E(ANGL)=49.274 | | E(DIHE)=13.332 E(IMPR)=32.240 E(VDW )=30.539 E(ELEC)=79.246 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=8.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12537.257 E(kin)=6077.403 temperature=273.672 | | Etotal =-18614.661 grad(E)=26.330 E(BOND)=2277.844 E(ANGL)=1858.904 | | E(DIHE)=4184.705 E(IMPR)=446.130 E(VDW )=960.494 E(ELEC)=-28459.862 | | E(HARM)=0.000 E(CDIH)=14.452 E(NCS )=0.000 E(NOE )=102.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12530.352 E(kin)=6120.271 temperature=275.603 | | Etotal =-18650.623 grad(E)=25.956 E(BOND)=2269.576 E(ANGL)=1836.594 | | E(DIHE)=4192.672 E(IMPR)=433.383 E(VDW )=930.796 E(ELEC)=-28428.935 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=103.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.168 E(kin)=43.251 temperature=1.948 | | Etotal =46.956 grad(E)=0.217 E(BOND)=39.093 E(ANGL)=32.273 | | E(DIHE)=7.228 E(IMPR)=16.024 E(VDW )=54.071 E(ELEC)=79.528 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12350.806 E(kin)=6150.308 temperature=276.955 | | Etotal =-18501.114 grad(E)=26.116 E(BOND)=2282.585 E(ANGL)=1861.106 | | E(DIHE)=4185.935 E(IMPR)=454.795 E(VDW )=855.948 E(ELEC)=-28261.622 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=108.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.538 E(kin)=54.628 temperature=2.460 | | Etotal =195.421 grad(E)=0.282 E(BOND)=40.588 E(ANGL)=48.328 | | E(DIHE)=12.664 E(IMPR)=33.266 E(VDW )=86.778 E(ELEC)=185.192 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=8.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12672.733 E(kin)=6100.613 temperature=274.717 | | Etotal =-18773.346 grad(E)=25.839 E(BOND)=2247.865 E(ANGL)=1823.531 | | E(DIHE)=4164.407 E(IMPR)=436.624 E(VDW )=984.121 E(ELEC)=-28540.095 | | E(HARM)=0.000 E(CDIH)=8.700 E(NCS )=0.000 E(NOE )=101.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12611.944 E(kin)=6124.071 temperature=275.774 | | Etotal =-18736.014 grad(E)=25.808 E(BOND)=2255.202 E(ANGL)=1831.098 | | E(DIHE)=4175.678 E(IMPR)=446.914 E(VDW )=984.763 E(ELEC)=-28545.474 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=103.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.418 E(kin)=32.434 temperature=1.461 | | Etotal =47.566 grad(E)=0.198 E(BOND)=37.562 E(ANGL)=27.855 | | E(DIHE)=9.769 E(IMPR)=10.066 E(VDW )=8.990 E(ELEC)=35.616 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=5.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12437.852 E(kin)=6141.562 temperature=276.562 | | Etotal =-18579.414 grad(E)=26.013 E(BOND)=2273.457 E(ANGL)=1851.103 | | E(DIHE)=4182.516 E(IMPR)=452.168 E(VDW )=898.886 E(ELEC)=-28356.240 | | E(HARM)=0.000 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=106.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.673 E(kin)=49.931 temperature=2.248 | | Etotal =196.152 grad(E)=0.295 E(BOND)=41.655 E(ANGL)=44.898 | | E(DIHE)=12.732 E(IMPR)=28.023 E(VDW )=93.459 E(ELEC)=202.957 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=7.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12702.345 E(kin)=6087.643 temperature=274.133 | | Etotal =-18789.988 grad(E)=25.755 E(BOND)=2281.984 E(ANGL)=1865.934 | | E(DIHE)=4135.053 E(IMPR)=449.999 E(VDW )=916.787 E(ELEC)=-28559.405 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=106.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12693.175 E(kin)=6109.778 temperature=275.130 | | Etotal =-18802.952 grad(E)=25.702 E(BOND)=2250.413 E(ANGL)=1844.063 | | E(DIHE)=4165.266 E(IMPR)=440.834 E(VDW )=911.198 E(ELEC)=-28532.420 | | E(HARM)=0.000 E(CDIH)=10.674 E(NCS )=0.000 E(NOE )=107.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.604 E(kin)=28.768 temperature=1.295 | | Etotal =32.636 grad(E)=0.155 E(BOND)=25.929 E(ANGL)=32.942 | | E(DIHE)=11.177 E(IMPR)=9.664 E(VDW )=34.418 E(ELEC)=39.728 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=4.943 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12501.682 E(kin)=6133.616 temperature=276.204 | | Etotal =-18635.299 grad(E)=25.935 E(BOND)=2267.696 E(ANGL)=1849.343 | | E(DIHE)=4178.203 E(IMPR)=449.335 E(VDW )=901.964 E(ELEC)=-28400.285 | | E(HARM)=0.000 E(CDIH)=11.523 E(NCS )=0.000 E(NOE )=106.922 | | 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 200 steps ----------------------- | E(kin)+E(total)=222.480 E(kin)=47.604 temperature=2.144 | | Etotal =196.194 grad(E)=0.299 E(BOND)=39.611 E(ANGL)=42.337 | | E(DIHE)=14.443 E(IMPR)=25.227 E(VDW )=82.919 E(ELEC)=192.635 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.00032 -0.03944 0.00643 ang. mom. [amu A/ps] : 37693.94425 101544.19932 53254.73008 kin. ener. [Kcal/mol] : 0.71076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-13037.352 E(kin)=5576.264 temperature=251.105 | | Etotal =-18613.616 grad(E)=26.234 E(BOND)=2242.802 E(ANGL)=1931.347 | | E(DIHE)=4135.053 E(IMPR)=600.140 E(VDW )=916.787 E(ELEC)=-28559.405 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=106.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1017216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13771.948 E(kin)=5555.082 temperature=250.152 | | Etotal =-19327.030 grad(E)=25.128 E(BOND)=2149.461 E(ANGL)=1745.792 | | E(DIHE)=4159.319 E(IMPR)=412.237 E(VDW )=1064.607 E(ELEC)=-28973.237 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=106.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13497.411 E(kin)=5640.547 temperature=254.000 | | Etotal =-19137.957 grad(E)=25.271 E(BOND)=2169.883 E(ANGL)=1761.718 | | E(DIHE)=4162.765 E(IMPR)=442.121 E(VDW )=951.515 E(ELEC)=-28752.352 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=117.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=222.162 E(kin)=54.267 temperature=2.444 | | Etotal =183.913 grad(E)=0.300 E(BOND)=42.084 E(ANGL)=58.877 | | E(DIHE)=7.379 E(IMPR)=33.298 E(VDW )=80.069 E(ELEC)=151.945 | | E(HARM)=0.000 E(CDIH)=3.677 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 | ------------------------------------------------------------------------------- NBONDS: found 1018956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13877.310 E(kin)=5498.579 temperature=247.607 | | Etotal =-19375.889 grad(E)=25.135 E(BOND)=2192.275 E(ANGL)=1695.581 | | E(DIHE)=4182.163 E(IMPR)=420.364 E(VDW )=1198.781 E(ELEC)=-29201.080 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=123.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13871.132 E(kin)=5564.010 temperature=250.554 | | Etotal =-19435.142 grad(E)=24.833 E(BOND)=2132.456 E(ANGL)=1701.849 | | E(DIHE)=4174.860 E(IMPR)=419.457 E(VDW )=1139.673 E(ELEC)=-29121.522 | | E(HARM)=0.000 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=106.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.582 E(kin)=36.156 temperature=1.628 | | Etotal =34.808 grad(E)=0.215 E(BOND)=28.220 E(ANGL)=28.362 | | E(DIHE)=9.091 E(IMPR)=12.647 E(VDW )=48.675 E(ELEC)=80.652 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=9.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13684.271 E(kin)=5602.278 temperature=252.277 | | Etotal =-19286.550 grad(E)=25.052 E(BOND)=2151.170 E(ANGL)=1731.784 | | E(DIHE)=4168.812 E(IMPR)=430.789 E(VDW )=1045.594 E(ELEC)=-28936.937 | | E(HARM)=0.000 E(CDIH)=10.593 E(NCS )=0.000 E(NOE )=111.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.414 E(kin)=59.921 temperature=2.698 | | Etotal =198.991 grad(E)=0.341 E(BOND)=40.422 E(ANGL)=55.059 | | E(DIHE)=10.253 E(IMPR)=27.618 E(VDW )=115.070 E(ELEC)=221.060 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=10.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14002.836 E(kin)=5569.237 temperature=250.789 | | Etotal =-19572.072 grad(E)=24.629 E(BOND)=2154.134 E(ANGL)=1680.489 | | E(DIHE)=4197.004 E(IMPR)=392.017 E(VDW )=958.108 E(ELEC)=-29057.724 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=94.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13935.142 E(kin)=5568.030 temperature=250.735 | | Etotal =-19503.172 grad(E)=24.743 E(BOND)=2121.861 E(ANGL)=1687.694 | | E(DIHE)=4188.562 E(IMPR)=402.500 E(VDW )=1086.713 E(ELEC)=-29110.093 | | E(HARM)=0.000 E(CDIH)=11.013 E(NCS )=0.000 E(NOE )=108.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.213 E(kin)=27.274 temperature=1.228 | | Etotal =52.078 grad(E)=0.225 E(BOND)=34.008 E(ANGL)=22.803 | | E(DIHE)=8.520 E(IMPR)=13.997 E(VDW )=52.072 E(ELEC)=46.800 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13767.895 E(kin)=5590.862 temperature=251.763 | | Etotal =-19358.757 grad(E)=24.949 E(BOND)=2141.400 E(ANGL)=1717.087 | | E(DIHE)=4175.396 E(IMPR)=421.359 E(VDW )=1059.300 E(ELEC)=-28994.656 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=110.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.009 E(kin)=53.873 temperature=2.426 | | Etotal =194.243 grad(E)=0.340 E(BOND)=40.813 E(ANGL)=51.248 | | E(DIHE)=13.452 E(IMPR)=27.416 E(VDW )=100.533 E(ELEC)=199.928 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=9.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14041.235 E(kin)=5580.201 temperature=251.283 | | Etotal =-19621.436 grad(E)=24.692 E(BOND)=2174.105 E(ANGL)=1672.522 | | E(DIHE)=4170.500 E(IMPR)=374.928 E(VDW )=1033.167 E(ELEC)=-29166.673 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=110.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14025.823 E(kin)=5557.154 temperature=250.245 | | Etotal =-19582.977 grad(E)=24.629 E(BOND)=2110.222 E(ANGL)=1687.506 | | E(DIHE)=4186.699 E(IMPR)=393.444 E(VDW )=985.561 E(ELEC)=-29063.378 | | E(HARM)=0.000 E(CDIH)=9.452 E(NCS )=0.000 E(NOE )=107.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.803 E(kin)=30.168 temperature=1.358 | | Etotal =36.280 grad(E)=0.081 E(BOND)=30.795 E(ANGL)=18.406 | | E(DIHE)=8.128 E(IMPR)=11.543 E(VDW )=25.915 E(ELEC)=44.783 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13832.377 E(kin)=5582.435 temperature=251.383 | | Etotal =-19414.812 grad(E)=24.869 E(BOND)=2133.606 E(ANGL)=1709.692 | | E(DIHE)=4178.221 E(IMPR)=414.380 E(VDW )=1040.866 E(ELEC)=-29011.836 | | E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=109.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.728 E(kin)=51.160 temperature=2.304 | | Etotal =195.072 grad(E)=0.328 E(BOND)=40.849 E(ANGL)=47.101 | | E(DIHE)=13.273 E(IMPR)=27.261 E(VDW )=93.635 E(ELEC)=177.103 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=8.767 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.01805 0.00328 0.00249 ang. mom. [amu A/ps] :-325460.07768 103963.53815 -93191.14418 kin. ener. [Kcal/mol] : 0.15267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-14497.659 E(kin)=4977.200 temperature=224.129 | | Etotal =-19474.860 grad(E)=25.288 E(BOND)=2134.994 E(ANGL)=1730.128 | | E(DIHE)=4170.500 E(IMPR)=503.007 E(VDW )=1033.167 E(ELEC)=-29166.673 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=110.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15116.759 E(kin)=5037.781 temperature=226.857 | | Etotal =-20154.540 grad(E)=24.331 E(BOND)=2081.780 E(ANGL)=1539.296 | | E(DIHE)=4191.554 E(IMPR)=353.916 E(VDW )=1018.588 E(ELEC)=-29457.403 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=109.211 | | 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)=-14863.481 E(kin)=5073.720 temperature=228.475 | | Etotal =-19937.201 grad(E)=24.574 E(BOND)=2052.334 E(ANGL)=1597.230 | | E(DIHE)=4184.683 E(IMPR)=392.845 E(VDW )=1001.406 E(ELEC)=-29288.136 | | E(HARM)=0.000 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=113.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.238 E(kin)=37.243 temperature=1.677 | | Etotal =170.407 grad(E)=0.268 E(BOND)=31.537 E(ANGL)=46.343 | | E(DIHE)=8.064 E(IMPR)=21.260 E(VDW )=16.779 E(ELEC)=100.768 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15290.763 E(kin)=4970.738 temperature=223.838 | | Etotal =-20261.502 grad(E)=24.217 E(BOND)=2056.674 E(ANGL)=1546.866 | | E(DIHE)=4186.179 E(IMPR)=378.978 E(VDW )=1180.337 E(ELEC)=-29731.731 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=111.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15209.924 E(kin)=5016.317 temperature=225.890 | | Etotal =-20226.241 grad(E)=24.156 E(BOND)=2026.263 E(ANGL)=1542.252 | | E(DIHE)=4187.674 E(IMPR)=373.622 E(VDW )=1098.001 E(ELEC)=-29576.017 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=114.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.855 E(kin)=21.269 temperature=0.958 | | Etotal =55.588 grad(E)=0.192 E(BOND)=24.412 E(ANGL)=24.304 | | E(DIHE)=4.601 E(IMPR)=14.983 E(VDW )=43.176 E(ELEC)=99.671 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=4.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15036.703 E(kin)=5045.018 temperature=227.183 | | Etotal =-20081.721 grad(E)=24.365 E(BOND)=2039.299 E(ANGL)=1569.741 | | E(DIHE)=4186.178 E(IMPR)=383.233 E(VDW )=1049.704 E(ELEC)=-29432.076 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=113.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.653 E(kin)=41.755 temperature=1.880 | | Etotal =192.224 grad(E)=0.313 E(BOND)=31.068 E(ANGL)=46.096 | | E(DIHE)=6.733 E(IMPR)=20.751 E(VDW )=58.357 E(ELEC)=175.394 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1027602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15389.396 E(kin)=5007.677 temperature=225.501 | | Etotal =-20397.074 grad(E)=23.935 E(BOND)=2022.857 E(ANGL)=1529.958 | | E(DIHE)=4165.948 E(IMPR)=369.938 E(VDW )=1238.678 E(ELEC)=-29829.007 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=98.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15342.983 E(kin)=5009.226 temperature=225.571 | | Etotal =-20352.209 grad(E)=24.012 E(BOND)=2025.272 E(ANGL)=1552.985 | | E(DIHE)=4174.516 E(IMPR)=363.450 E(VDW )=1229.077 E(ELEC)=-29812.745 | | E(HARM)=0.000 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=106.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.530 E(kin)=23.801 temperature=1.072 | | Etotal =38.882 grad(E)=0.141 E(BOND)=27.519 E(ANGL)=21.093 | | E(DIHE)=9.259 E(IMPR)=14.802 E(VDW )=29.371 E(ELEC)=41.339 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=6.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15138.796 E(kin)=5033.088 temperature=226.646 | | Etotal =-20171.884 grad(E)=24.247 E(BOND)=2034.623 E(ANGL)=1564.156 | | E(DIHE)=4182.291 E(IMPR)=376.639 E(VDW )=1109.495 E(ELEC)=-29558.966 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=111.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.551 E(kin)=40.445 temperature=1.821 | | Etotal =203.460 grad(E)=0.315 E(BOND)=30.653 E(ANGL)=40.339 | | E(DIHE)=9.435 E(IMPR)=21.144 E(VDW )=98.529 E(ELEC)=230.825 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15374.561 E(kin)=4996.165 temperature=224.983 | | Etotal =-20370.725 grad(E)=23.919 E(BOND)=2065.750 E(ANGL)=1578.003 | | E(DIHE)=4169.441 E(IMPR)=349.743 E(VDW )=1194.024 E(ELEC)=-29833.246 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=97.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15354.970 E(kin)=4993.806 temperature=224.877 | | Etotal =-20348.776 grad(E)=23.965 E(BOND)=2018.155 E(ANGL)=1546.817 | | E(DIHE)=4177.677 E(IMPR)=361.487 E(VDW )=1204.999 E(ELEC)=-29769.836 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=104.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.901 E(kin)=23.653 temperature=1.065 | | Etotal =28.454 grad(E)=0.100 E(BOND)=33.075 E(ANGL)=22.338 | | E(DIHE)=10.274 E(IMPR)=7.675 E(VDW )=18.689 E(ELEC)=39.998 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=8.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15192.840 E(kin)=5023.267 temperature=226.203 | | Etotal =-20216.107 grad(E)=24.176 E(BOND)=2030.506 E(ANGL)=1559.821 | | E(DIHE)=4181.137 E(IMPR)=372.851 E(VDW )=1133.371 E(ELEC)=-29611.683 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=109.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.165 E(kin)=40.695 temperature=1.833 | | Etotal =192.656 grad(E)=0.303 E(BOND)=32.079 E(ANGL)=37.437 | | E(DIHE)=9.856 E(IMPR)=19.826 E(VDW )=95.281 E(ELEC)=220.675 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=7.379 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.00614 -0.00439 0.01299 ang. mom. [amu A/ps] : 195122.21479 174547.62427 81555.20068 kin. ener. [Kcal/mol] : 0.10046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-15868.887 E(kin)=4452.342 temperature=200.494 | | Etotal =-20321.229 grad(E)=24.070 E(BOND)=2030.602 E(ANGL)=1633.324 | | E(DIHE)=4169.441 E(IMPR)=379.065 E(VDW )=1194.024 E(ELEC)=-29833.246 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=97.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16424.937 E(kin)=4487.884 temperature=202.094 | | Etotal =-20912.820 grad(E)=23.008 E(BOND)=1914.452 E(ANGL)=1441.613 | | E(DIHE)=4167.736 E(IMPR)=362.063 E(VDW )=1292.330 E(ELEC)=-30196.481 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=98.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16220.037 E(kin)=4510.138 temperature=203.097 | | Etotal =-20730.174 grad(E)=23.133 E(BOND)=1928.942 E(ANGL)=1473.187 | | E(DIHE)=4170.625 E(IMPR)=347.863 E(VDW )=1229.143 E(ELEC)=-29997.856 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=110.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.029 E(kin)=45.854 temperature=2.065 | | Etotal =135.676 grad(E)=0.289 E(BOND)=40.598 E(ANGL)=34.523 | | E(DIHE)=5.210 E(IMPR)=11.747 E(VDW )=28.043 E(ELEC)=120.592 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=8.581 | | 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 1033530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16611.346 E(kin)=4421.470 temperature=199.104 | | Etotal =-21032.816 grad(E)=22.711 E(BOND)=1921.227 E(ANGL)=1412.437 | | E(DIHE)=4188.802 E(IMPR)=348.550 E(VDW )=1342.698 E(ELEC)=-30364.531 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=109.373 | | 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)=-16558.024 E(kin)=4462.138 temperature=200.935 | | Etotal =-21020.162 grad(E)=22.690 E(BOND)=1894.809 E(ANGL)=1425.167 | | E(DIHE)=4185.579 E(IMPR)=337.059 E(VDW )=1350.921 E(ELEC)=-30325.951 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=104.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.302 E(kin)=28.461 temperature=1.282 | | Etotal =47.235 grad(E)=0.198 E(BOND)=23.661 E(ANGL)=16.184 | | E(DIHE)=5.996 E(IMPR)=9.874 E(VDW )=47.656 E(ELEC)=84.476 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=5.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16389.030 E(kin)=4486.138 temperature=202.016 | | Etotal =-20875.168 grad(E)=22.911 E(BOND)=1911.875 E(ANGL)=1449.177 | | E(DIHE)=4178.102 E(IMPR)=342.461 E(VDW )=1290.032 E(ELEC)=-30161.903 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=107.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.272 E(kin)=45.081 temperature=2.030 | | Etotal =177.039 grad(E)=0.332 E(BOND)=37.354 E(ANGL)=36.102 | | E(DIHE)=9.352 E(IMPR)=12.121 E(VDW )=72.362 E(ELEC)=194.295 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=7.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16619.443 E(kin)=4500.225 temperature=202.650 | | Etotal =-21119.669 grad(E)=22.455 E(BOND)=1926.240 E(ANGL)=1395.995 | | E(DIHE)=4174.786 E(IMPR)=322.542 E(VDW )=1273.100 E(ELEC)=-30323.177 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=100.283 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16643.241 E(kin)=4444.039 temperature=200.120 | | Etotal =-21087.280 grad(E)=22.555 E(BOND)=1888.500 E(ANGL)=1409.073 | | E(DIHE)=4173.693 E(IMPR)=334.073 E(VDW )=1278.184 E(ELEC)=-30284.122 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=106.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.924 E(kin)=26.606 temperature=1.198 | | Etotal =31.303 grad(E)=0.102 E(BOND)=22.092 E(ANGL)=18.762 | | E(DIHE)=7.238 E(IMPR)=10.209 E(VDW )=24.326 E(ELEC)=28.215 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=2.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16473.767 E(kin)=4472.105 temperature=201.384 | | Etotal =-20945.872 grad(E)=22.793 E(BOND)=1904.084 E(ANGL)=1435.809 | | E(DIHE)=4176.632 E(IMPR)=339.665 E(VDW )=1286.082 E(ELEC)=-30202.643 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=106.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.494 E(kin)=44.550 temperature=2.006 | | Etotal =176.691 grad(E)=0.324 E(BOND)=34.847 E(ANGL)=36.656 | | E(DIHE)=8.949 E(IMPR)=12.179 E(VDW )=60.986 E(ELEC)=169.564 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1035897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16752.939 E(kin)=4451.965 temperature=200.477 | | Etotal =-21204.904 grad(E)=22.287 E(BOND)=1893.396 E(ANGL)=1415.047 | | E(DIHE)=4174.070 E(IMPR)=303.966 E(VDW )=1284.652 E(ELEC)=-30377.351 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=94.286 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16711.108 E(kin)=4456.312 temperature=200.673 | | Etotal =-21167.420 grad(E)=22.514 E(BOND)=1872.426 E(ANGL)=1407.344 | | E(DIHE)=4172.872 E(IMPR)=330.107 E(VDW )=1295.440 E(ELEC)=-30359.167 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=106.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.501 E(kin)=24.651 temperature=1.110 | | Etotal =33.941 grad(E)=0.140 E(BOND)=29.788 E(ANGL)=18.286 | | E(DIHE)=6.053 E(IMPR)=10.597 E(VDW )=15.420 E(ELEC)=37.892 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=7.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16533.102 E(kin)=4468.157 temperature=201.206 | | Etotal =-21001.259 grad(E)=22.723 E(BOND)=1896.169 E(ANGL)=1428.693 | | E(DIHE)=4175.692 E(IMPR)=337.276 E(VDW )=1288.422 E(ELEC)=-30241.774 | | E(HARM)=0.000 E(CDIH)=7.360 E(NCS )=0.000 E(NOE )=106.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.560 E(kin)=41.075 temperature=1.850 | | Etotal =181.400 grad(E)=0.314 E(BOND)=36.338 E(ANGL)=35.260 | | E(DIHE)=8.478 E(IMPR)=12.508 E(VDW )=53.529 E(ELEC)=162.839 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=6.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.01066 -0.01144 -0.00538 ang. mom. [amu A/ps] : 110606.49093 56236.32005 -11961.37657 kin. ener. [Kcal/mol] : 0.12174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-17307.134 E(kin)=3864.163 temperature=174.008 | | Etotal =-21171.296 grad(E)=22.363 E(BOND)=1864.137 E(ANGL)=1466.603 | | E(DIHE)=4174.070 E(IMPR)=315.277 E(VDW )=1284.652 E(ELEC)=-30377.351 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=94.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1038385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17835.839 E(kin)=3965.134 temperature=178.554 | | Etotal =-21800.973 grad(E)=21.086 E(BOND)=1769.214 E(ANGL)=1281.051 | | E(DIHE)=4171.586 E(IMPR)=316.295 E(VDW )=1304.509 E(ELEC)=-30743.379 | | E(HARM)=0.000 E(CDIH)=7.637 E(NCS )=0.000 E(NOE )=92.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17615.767 E(kin)=3952.460 temperature=177.984 | | Etotal =-21568.227 grad(E)=21.601 E(BOND)=1764.232 E(ANGL)=1321.780 | | E(DIHE)=4174.189 E(IMPR)=312.163 E(VDW )=1294.197 E(ELEC)=-30543.475 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=101.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.418 E(kin)=34.727 temperature=1.564 | | Etotal =147.897 grad(E)=0.281 E(BOND)=30.277 E(ANGL)=32.949 | | E(DIHE)=6.983 E(IMPR)=10.318 E(VDW )=15.047 E(ELEC)=119.972 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=7.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17976.523 E(kin)=3884.761 temperature=174.935 | | Etotal =-21861.284 grad(E)=21.079 E(BOND)=1757.989 E(ANGL)=1263.306 | | E(DIHE)=4171.162 E(IMPR)=315.219 E(VDW )=1446.472 E(ELEC)=-30916.455 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=94.494 | | 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)=-17914.818 E(kin)=3901.498 temperature=175.689 | | Etotal =-21816.316 grad(E)=21.174 E(BOND)=1734.422 E(ANGL)=1283.242 | | E(DIHE)=4170.780 E(IMPR)=314.736 E(VDW )=1370.454 E(ELEC)=-30797.383 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=101.584 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.496 E(kin)=24.457 temperature=1.101 | | Etotal =45.613 grad(E)=0.156 E(BOND)=21.246 E(ANGL)=19.399 | | E(DIHE)=8.516 E(IMPR)=8.406 E(VDW )=42.102 E(ELEC)=75.772 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=5.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17765.293 E(kin)=3926.979 temperature=176.836 | | Etotal =-21692.272 grad(E)=21.388 E(BOND)=1749.327 E(ANGL)=1302.511 | | E(DIHE)=4172.485 E(IMPR)=313.449 E(VDW )=1332.326 E(ELEC)=-30670.429 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=101.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.665 E(kin)=39.387 temperature=1.774 | | Etotal =165.421 grad(E)=0.312 E(BOND)=30.103 E(ANGL)=33.200 | | E(DIHE)=7.972 E(IMPR)=9.498 E(VDW )=49.530 E(ELEC)=161.817 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=6.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18034.796 E(kin)=3826.543 temperature=172.314 | | Etotal =-21861.339 grad(E)=21.190 E(BOND)=1748.920 E(ANGL)=1266.297 | | E(DIHE)=4160.331 E(IMPR)=303.619 E(VDW )=1392.673 E(ELEC)=-30848.204 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=108.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18017.823 E(kin)=3892.347 temperature=175.277 | | Etotal =-21910.170 grad(E)=21.038 E(BOND)=1729.871 E(ANGL)=1274.029 | | E(DIHE)=4170.931 E(IMPR)=304.398 E(VDW )=1413.126 E(ELEC)=-30913.027 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=104.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.646 E(kin)=23.981 temperature=1.080 | | Etotal =38.477 grad(E)=0.105 E(BOND)=27.668 E(ANGL)=15.882 | | E(DIHE)=7.272 E(IMPR)=8.589 E(VDW )=38.799 E(ELEC)=39.855 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=5.245 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17849.469 E(kin)=3915.435 temperature=176.316 | | Etotal =-21764.904 grad(E)=21.271 E(BOND)=1742.842 E(ANGL)=1293.017 | | E(DIHE)=4171.967 E(IMPR)=310.432 E(VDW )=1359.259 E(ELEC)=-30751.295 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=102.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.700 E(kin)=38.632 temperature=1.740 | | Etotal =171.135 grad(E)=0.309 E(BOND)=30.715 E(ANGL)=31.610 | | E(DIHE)=7.780 E(IMPR)=10.146 E(VDW )=59.901 E(ELEC)=176.252 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17963.249 E(kin)=3898.147 temperature=175.538 | | Etotal =-21861.396 grad(E)=21.223 E(BOND)=1764.808 E(ANGL)=1298.354 | | E(DIHE)=4162.867 E(IMPR)=320.405 E(VDW )=1445.668 E(ELEC)=-30963.383 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=99.093 | | 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)=-17970.857 E(kin)=3879.339 temperature=174.691 | | Etotal =-21850.196 grad(E)=21.087 E(BOND)=1733.220 E(ANGL)=1283.865 | | E(DIHE)=4164.256 E(IMPR)=305.788 E(VDW )=1421.594 E(ELEC)=-30868.953 | | E(HARM)=0.000 E(CDIH)=7.086 E(NCS )=0.000 E(NOE )=102.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.734 E(kin)=21.192 temperature=0.954 | | Etotal =25.542 grad(E)=0.137 E(BOND)=26.336 E(ANGL)=20.771 | | E(DIHE)=4.249 E(IMPR)=8.240 E(VDW )=28.762 E(ELEC)=43.657 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=6.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17879.816 E(kin)=3906.411 temperature=175.910 | | Etotal =-21786.227 grad(E)=21.225 E(BOND)=1740.436 E(ANGL)=1290.729 | | E(DIHE)=4170.039 E(IMPR)=309.271 E(VDW )=1374.843 E(ELEC)=-30780.710 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=102.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.562 E(kin)=38.417 temperature=1.730 | | Etotal =153.273 grad(E)=0.288 E(BOND)=29.972 E(ANGL)=29.546 | | E(DIHE)=7.814 E(IMPR)=9.911 E(VDW )=60.220 E(ELEC)=162.390 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=6.461 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.01326 -0.02258 -0.01705 ang. mom. [amu A/ps] : 73000.95023 44083.96957 2377.55557 kin. ener. [Kcal/mol] : 0.43454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-18494.159 E(kin)=3323.535 temperature=149.663 | | Etotal =-21817.694 grad(E)=21.387 E(BOND)=1749.282 E(ANGL)=1347.083 | | E(DIHE)=4162.867 E(IMPR)=330.904 E(VDW )=1445.668 E(ELEC)=-30963.383 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=99.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1047665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19092.829 E(kin)=3378.308 temperature=152.129 | | Etotal =-22471.137 grad(E)=19.837 E(BOND)=1638.360 E(ANGL)=1135.633 | | E(DIHE)=4165.957 E(IMPR)=277.404 E(VDW )=1418.286 E(ELEC)=-31219.780 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=106.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18861.567 E(kin)=3404.681 temperature=153.317 | | Etotal =-22266.247 grad(E)=20.222 E(BOND)=1651.258 E(ANGL)=1187.543 | | E(DIHE)=4163.308 E(IMPR)=284.230 E(VDW )=1377.304 E(ELEC)=-31036.529 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=100.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.243 E(kin)=39.707 temperature=1.788 | | Etotal =161.184 grad(E)=0.331 E(BOND)=37.245 E(ANGL)=45.819 | | E(DIHE)=6.289 E(IMPR)=11.273 E(VDW )=23.782 E(ELEC)=94.251 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=3.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1048286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19229.764 E(kin)=3356.261 temperature=151.136 | | Etotal =-22586.026 grad(E)=19.538 E(BOND)=1646.248 E(ANGL)=1148.509 | | E(DIHE)=4148.964 E(IMPR)=281.888 E(VDW )=1559.950 E(ELEC)=-31462.904 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=85.795 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19173.592 E(kin)=3346.987 temperature=150.719 | | Etotal =-22520.579 grad(E)=19.764 E(BOND)=1622.691 E(ANGL)=1148.287 | | E(DIHE)=4165.931 E(IMPR)=273.022 E(VDW )=1496.701 E(ELEC)=-31331.981 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=98.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.762 E(kin)=20.330 temperature=0.915 | | Etotal =38.156 grad(E)=0.198 E(BOND)=28.864 E(ANGL)=15.159 | | E(DIHE)=9.697 E(IMPR)=7.072 E(VDW )=40.691 E(ELEC)=63.773 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=4.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19017.579 E(kin)=3375.834 temperature=152.018 | | Etotal =-22393.413 grad(E)=19.993 E(BOND)=1636.974 E(ANGL)=1167.915 | | E(DIHE)=4164.619 E(IMPR)=278.626 E(VDW )=1437.003 E(ELEC)=-31184.255 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=99.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.178 E(kin)=42.745 temperature=1.925 | | Etotal =172.885 grad(E)=0.356 E(BOND)=36.252 E(ANGL)=39.368 | | E(DIHE)=8.278 E(IMPR)=10.952 E(VDW )=68.371 E(ELEC)=168.220 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=4.223 | | 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 1049809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19243.233 E(kin)=3341.825 temperature=150.486 | | Etotal =-22585.058 grad(E)=19.591 E(BOND)=1637.604 E(ANGL)=1143.227 | | E(DIHE)=4158.144 E(IMPR)=256.171 E(VDW )=1549.317 E(ELEC)=-31426.828 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=90.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19244.786 E(kin)=3332.399 temperature=150.062 | | Etotal =-22577.185 grad(E)=19.662 E(BOND)=1616.984 E(ANGL)=1137.014 | | E(DIHE)=4155.812 E(IMPR)=273.054 E(VDW )=1571.935 E(ELEC)=-31432.208 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=94.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.592 E(kin)=17.886 temperature=0.805 | | Etotal =18.401 grad(E)=0.163 E(BOND)=18.098 E(ANGL)=16.005 | | E(DIHE)=8.333 E(IMPR)=10.331 E(VDW )=8.923 E(ELEC)=16.085 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=5.105 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19093.315 E(kin)=3361.356 temperature=151.366 | | Etotal =-22454.671 grad(E)=19.883 E(BOND)=1630.311 E(ANGL)=1157.614 | | E(DIHE)=4161.684 E(IMPR)=276.768 E(VDW )=1481.980 E(ELEC)=-31266.906 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=98.135 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.564 E(kin)=41.761 temperature=1.881 | | Etotal =165.964 grad(E)=0.343 E(BOND)=32.773 E(ANGL)=36.480 | | E(DIHE)=9.277 E(IMPR)=11.066 E(VDW )=84.787 E(ELEC)=180.593 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=5.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1050517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19275.039 E(kin)=3355.678 temperature=151.110 | | Etotal =-22630.717 grad(E)=19.464 E(BOND)=1644.151 E(ANGL)=1114.116 | | E(DIHE)=4146.812 E(IMPR)=270.415 E(VDW )=1568.062 E(ELEC)=-31477.898 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=96.829 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19255.776 E(kin)=3335.108 temperature=150.184 | | Etotal =-22590.885 grad(E)=19.621 E(BOND)=1613.182 E(ANGL)=1141.300 | | E(DIHE)=4167.859 E(IMPR)=267.968 E(VDW )=1540.302 E(ELEC)=-31422.439 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=94.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.035 E(kin)=15.362 temperature=0.692 | | Etotal =19.830 grad(E)=0.120 E(BOND)=24.772 E(ANGL)=18.777 | | E(DIHE)=10.004 E(IMPR)=8.403 E(VDW )=25.487 E(ELEC)=40.114 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19133.930 E(kin)=3354.794 temperature=151.070 | | Etotal =-22488.724 grad(E)=19.818 E(BOND)=1626.029 E(ANGL)=1153.536 | | E(DIHE)=4163.228 E(IMPR)=274.568 E(VDW )=1496.561 E(ELEC)=-31305.789 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=97.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.693 E(kin)=38.680 temperature=1.742 | | Etotal =155.677 grad(E)=0.324 E(BOND)=31.843 E(ANGL)=33.707 | | E(DIHE)=9.835 E(IMPR)=11.136 E(VDW )=78.688 E(ELEC)=171.460 | | E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=4.959 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.02108 -0.01013 -0.02456 ang. mom. [amu A/ps] : 17107.52914 128585.60946 57306.91476 kin. ener. [Kcal/mol] : 0.51195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-19778.198 E(kin)=2800.922 temperature=126.129 | | Etotal =-22579.119 grad(E)=19.665 E(BOND)=1644.151 E(ANGL)=1157.577 | | E(DIHE)=4146.812 E(IMPR)=278.552 E(VDW )=1568.062 E(ELEC)=-31477.898 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=96.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1050832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20353.817 E(kin)=2795.545 temperature=125.887 | | Etotal =-23149.362 grad(E)=18.214 E(BOND)=1535.516 E(ANGL)=1037.552 | | E(DIHE)=4153.184 E(IMPR)=239.449 E(VDW )=1540.845 E(ELEC)=-31753.315 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=92.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20144.484 E(kin)=2845.614 temperature=128.141 | | Etotal =-22990.098 grad(E)=18.488 E(BOND)=1507.526 E(ANGL)=1058.735 | | E(DIHE)=4159.442 E(IMPR)=253.271 E(VDW )=1536.196 E(ELEC)=-31607.933 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=97.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.868 E(kin)=40.722 temperature=1.834 | | Etotal =138.861 grad(E)=0.316 E(BOND)=36.431 E(ANGL)=32.201 | | E(DIHE)=4.081 E(IMPR)=9.681 E(VDW )=14.059 E(ELEC)=77.737 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=4.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1051134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20488.989 E(kin)=2777.008 temperature=125.052 | | Etotal =-23265.997 grad(E)=17.721 E(BOND)=1509.372 E(ANGL)=999.184 | | E(DIHE)=4153.101 E(IMPR)=240.829 E(VDW )=1651.974 E(ELEC)=-31926.074 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=99.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20430.604 E(kin)=2791.200 temperature=125.691 | | Etotal =-23221.804 grad(E)=18.040 E(BOND)=1476.448 E(ANGL)=1011.655 | | E(DIHE)=4151.683 E(IMPR)=242.906 E(VDW )=1640.581 E(ELEC)=-31849.113 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=98.661 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.784 E(kin)=20.036 temperature=0.902 | | Etotal =39.342 grad(E)=0.170 E(BOND)=24.151 E(ANGL)=15.746 | | E(DIHE)=4.952 E(IMPR)=6.697 E(VDW )=32.908 E(ELEC)=63.300 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=5.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20287.544 E(kin)=2818.407 temperature=126.916 | | Etotal =-23105.951 grad(E)=18.264 E(BOND)=1491.987 E(ANGL)=1035.195 | | E(DIHE)=4155.563 E(IMPR)=248.089 E(VDW )=1588.388 E(ELEC)=-31728.523 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=97.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.252 E(kin)=42.073 temperature=1.895 | | Etotal =154.392 grad(E)=0.339 E(BOND)=34.593 E(ANGL)=34.591 | | E(DIHE)=5.970 E(IMPR)=9.805 E(VDW )=58.003 E(ELEC)=139.882 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=4.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1051283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20478.011 E(kin)=2809.302 temperature=126.506 | | Etotal =-23287.313 grad(E)=17.703 E(BOND)=1468.695 E(ANGL)=988.824 | | E(DIHE)=4173.617 E(IMPR)=246.933 E(VDW )=1577.135 E(ELEC)=-31845.111 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=100.032 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20483.707 E(kin)=2775.428 temperature=124.981 | | Etotal =-23259.135 grad(E)=17.977 E(BOND)=1465.064 E(ANGL)=1011.484 | | E(DIHE)=4162.586 E(IMPR)=243.865 E(VDW )=1599.456 E(ELEC)=-31839.826 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=93.485 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.115 E(kin)=18.423 temperature=0.830 | | Etotal =19.389 grad(E)=0.197 E(BOND)=25.919 E(ANGL)=17.619 | | E(DIHE)=9.829 E(IMPR)=6.918 E(VDW )=32.729 E(ELEC)=34.032 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20352.932 E(kin)=2804.081 temperature=126.271 | | Etotal =-23157.012 grad(E)=18.168 E(BOND)=1483.013 E(ANGL)=1027.291 | | E(DIHE)=4157.904 E(IMPR)=246.681 E(VDW )=1592.077 E(ELEC)=-31765.624 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=96.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.104 E(kin)=41.276 temperature=1.859 | | Etotal =145.709 grad(E)=0.328 E(BOND)=34.392 E(ANGL)=32.033 | | E(DIHE)=8.180 E(IMPR)=9.166 E(VDW )=51.256 E(ELEC)=127.215 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=5.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1052520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20501.767 E(kin)=2787.024 temperature=125.503 | | Etotal =-23288.792 grad(E)=17.821 E(BOND)=1491.500 E(ANGL)=1018.816 | | E(DIHE)=4174.295 E(IMPR)=244.442 E(VDW )=1661.808 E(ELEC)=-31970.535 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=86.503 | | 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)=-20490.878 E(kin)=2778.598 temperature=125.123 | | Etotal =-23269.476 grad(E)=17.947 E(BOND)=1470.615 E(ANGL)=1014.060 | | E(DIHE)=4171.317 E(IMPR)=246.038 E(VDW )=1591.364 E(ELEC)=-31858.387 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=90.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.922 E(kin)=14.534 temperature=0.654 | | Etotal =16.411 grad(E)=0.125 E(BOND)=21.672 E(ANGL)=14.338 | | E(DIHE)=3.300 E(IMPR)=6.563 E(VDW )=29.758 E(ELEC)=46.482 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=6.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20387.418 E(kin)=2797.710 temperature=125.984 | | Etotal =-23185.128 grad(E)=18.113 E(BOND)=1479.913 E(ANGL)=1023.983 | | E(DIHE)=4161.257 E(IMPR)=246.520 E(VDW )=1591.899 E(ELEC)=-31788.815 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=94.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.080 E(kin)=38.109 temperature=1.716 | | Etotal =135.507 grad(E)=0.306 E(BOND)=32.145 E(ANGL)=29.220 | | E(DIHE)=9.308 E(IMPR)=8.594 E(VDW )=46.818 E(ELEC)=119.546 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=6.253 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.01028 0.01082 -0.00179 ang. mom. [amu A/ps] : -54166.10202 -68795.52358 23423.51269 kin. ener. [Kcal/mol] : 0.10056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-21045.404 E(kin)=2207.166 temperature=99.391 | | Etotal =-23252.570 grad(E)=17.959 E(BOND)=1491.500 E(ANGL)=1055.038 | | E(DIHE)=4174.295 E(IMPR)=244.442 E(VDW )=1661.808 E(ELEC)=-31970.535 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=86.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21612.672 E(kin)=2224.493 temperature=100.171 | | Etotal =-23837.165 grad(E)=16.248 E(BOND)=1376.502 E(ANGL)=903.537 | | E(DIHE)=4171.304 E(IMPR)=209.915 E(VDW )=1650.874 E(ELEC)=-32242.737 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=89.569 | | 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)=-21408.528 E(kin)=2289.188 temperature=103.085 | | Etotal =-23697.716 grad(E)=16.631 E(BOND)=1372.180 E(ANGL)=920.647 | | E(DIHE)=4172.958 E(IMPR)=221.254 E(VDW )=1612.760 E(ELEC)=-32096.215 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=92.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.428 E(kin)=43.508 temperature=1.959 | | Etotal =150.809 grad(E)=0.372 E(BOND)=42.071 E(ANGL)=32.440 | | E(DIHE)=2.645 E(IMPR)=10.975 E(VDW )=28.804 E(ELEC)=90.700 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21680.787 E(kin)=2217.023 temperature=99.835 | | Etotal =-23897.809 grad(E)=16.149 E(BOND)=1399.799 E(ANGL)=880.961 | | E(DIHE)=4149.507 E(IMPR)=212.486 E(VDW )=1721.298 E(ELEC)=-32367.246 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=100.706 | | 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)=-21663.270 E(kin)=2229.065 temperature=100.377 | | Etotal =-23892.335 grad(E)=16.171 E(BOND)=1343.757 E(ANGL)=898.402 | | E(DIHE)=4161.601 E(IMPR)=212.908 E(VDW )=1686.044 E(ELEC)=-32289.910 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=90.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.508 E(kin)=18.315 temperature=0.825 | | Etotal =19.805 grad(E)=0.126 E(BOND)=28.410 E(ANGL)=13.548 | | E(DIHE)=8.013 E(IMPR)=5.963 E(VDW )=19.024 E(ELEC)=38.658 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=4.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21535.899 E(kin)=2259.127 temperature=101.731 | | Etotal =-23795.026 grad(E)=16.401 E(BOND)=1357.969 E(ANGL)=909.525 | | E(DIHE)=4167.279 E(IMPR)=217.081 E(VDW )=1649.402 E(ELEC)=-32193.062 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=91.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.861 E(kin)=44.921 temperature=2.023 | | Etotal =145.041 grad(E)=0.360 E(BOND)=38.607 E(ANGL)=27.233 | | E(DIHE)=8.237 E(IMPR)=9.768 E(VDW )=44.028 E(ELEC)=119.331 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21739.393 E(kin)=2227.002 temperature=100.284 | | Etotal =-23966.395 grad(E)=16.205 E(BOND)=1402.904 E(ANGL)=882.360 | | E(DIHE)=4148.861 E(IMPR)=205.590 E(VDW )=1766.121 E(ELEC)=-32470.343 | | E(HARM)=0.000 E(CDIH)=6.578 E(NCS )=0.000 E(NOE )=91.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21709.716 E(kin)=2228.578 temperature=100.355 | | Etotal =-23938.294 grad(E)=16.092 E(BOND)=1345.866 E(ANGL)=888.886 | | E(DIHE)=4147.933 E(IMPR)=209.014 E(VDW )=1768.107 E(ELEC)=-32397.978 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=93.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.882 E(kin)=15.017 temperature=0.676 | | Etotal =23.093 grad(E)=0.120 E(BOND)=27.999 E(ANGL)=12.287 | | E(DIHE)=2.330 E(IMPR)=5.651 E(VDW )=20.550 E(ELEC)=35.442 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21593.838 E(kin)=2248.944 temperature=101.272 | | Etotal =-23842.782 grad(E)=16.298 E(BOND)=1353.934 E(ANGL)=902.645 | | E(DIHE)=4160.831 E(IMPR)=214.392 E(VDW )=1688.970 E(ELEC)=-32261.368 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=92.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.910 E(kin)=40.346 temperature=1.817 | | Etotal =136.981 grad(E)=0.335 E(BOND)=35.883 E(ANGL)=25.287 | | E(DIHE)=11.411 E(IMPR)=9.419 E(VDW )=67.560 E(ELEC)=138.720 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=4.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1058500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21715.857 E(kin)=2226.324 temperature=100.254 | | Etotal =-23942.181 grad(E)=16.022 E(BOND)=1375.611 E(ANGL)=897.168 | | E(DIHE)=4148.767 E(IMPR)=207.152 E(VDW )=1733.486 E(ELEC)=-32396.733 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=88.146 | | 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)=-21725.618 E(kin)=2217.327 temperature=99.849 | | Etotal =-23942.945 grad(E)=16.055 E(BOND)=1341.499 E(ANGL)=881.584 | | E(DIHE)=4154.619 E(IMPR)=212.954 E(VDW )=1722.706 E(ELEC)=-32356.019 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=94.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.950 E(kin)=12.203 temperature=0.550 | | Etotal =15.296 grad(E)=0.092 E(BOND)=31.775 E(ANGL)=14.047 | | E(DIHE)=3.450 E(IMPR)=4.873 E(VDW )=21.116 E(ELEC)=34.272 | | E(HARM)=0.000 E(CDIH)=0.698 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21626.783 E(kin)=2241.040 temperature=100.917 | | Etotal =-23867.823 grad(E)=16.237 E(BOND)=1350.826 E(ANGL)=897.380 | | E(DIHE)=4159.278 E(IMPR)=214.033 E(VDW )=1697.404 E(ELEC)=-32285.031 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=92.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.937 E(kin)=38.020 temperature=1.712 | | Etotal =126.540 grad(E)=0.312 E(BOND)=35.314 E(ANGL)=24.740 | | E(DIHE)=10.386 E(IMPR)=8.536 E(VDW )=61.222 E(ELEC)=128.085 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=5.379 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : -0.00932 -0.00399 0.01048 ang. mom. [amu A/ps] : 21627.84445 -27404.91438 -43190.11422 kin. ener. [Kcal/mol] : 0.09466 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-22300.094 E(kin)=1642.087 temperature=73.945 | | Etotal =-23942.181 grad(E)=16.022 E(BOND)=1375.611 E(ANGL)=897.168 | | E(DIHE)=4148.767 E(IMPR)=207.152 E(VDW )=1733.486 E(ELEC)=-32396.733 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=88.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1059641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22843.277 E(kin)=1687.755 temperature=76.002 | | Etotal =-24531.032 grad(E)=14.176 E(BOND)=1232.929 E(ANGL)=764.290 | | E(DIHE)=4148.330 E(IMPR)=168.890 E(VDW )=1809.084 E(ELEC)=-32744.590 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=85.388 | | 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)=-22651.438 E(kin)=1732.206 temperature=78.003 | | Etotal =-24383.644 grad(E)=14.494 E(BOND)=1231.784 E(ANGL)=774.194 | | E(DIHE)=4146.296 E(IMPR)=185.791 E(VDW )=1718.308 E(ELEC)=-32534.847 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=90.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.926 E(kin)=42.456 temperature=1.912 | | Etotal =140.521 grad(E)=0.414 E(BOND)=36.145 E(ANGL)=26.996 | | E(DIHE)=2.785 E(IMPR)=10.259 E(VDW )=35.325 E(ELEC)=107.360 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=5.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1059774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22926.317 E(kin)=1686.264 temperature=75.934 | | Etotal =-24612.581 grad(E)=13.732 E(BOND)=1222.002 E(ANGL)=732.000 | | E(DIHE)=4143.181 E(IMPR)=176.225 E(VDW )=1882.969 E(ELEC)=-32868.782 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=96.605 | | 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)=-22887.642 E(kin)=1675.212 temperature=75.437 | | Etotal =-24562.854 grad(E)=14.020 E(BOND)=1213.046 E(ANGL)=754.346 | | E(DIHE)=4140.794 E(IMPR)=179.457 E(VDW )=1870.515 E(ELEC)=-32813.015 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=87.371 | | 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)=20.500 E(kin)=15.396 temperature=0.693 | | Etotal =25.582 grad(E)=0.195 E(BOND)=28.707 E(ANGL)=13.683 | | E(DIHE)=4.128 E(IMPR)=4.223 E(VDW )=28.788 E(ELEC)=51.624 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=3.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22769.540 E(kin)=1703.709 temperature=76.720 | | Etotal =-24473.249 grad(E)=14.257 E(BOND)=1222.415 E(ANGL)=764.270 | | E(DIHE)=4143.545 E(IMPR)=182.624 E(VDW )=1794.412 E(ELEC)=-32673.931 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=88.851 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.110 E(kin)=42.800 temperature=1.927 | | Etotal =135.016 grad(E)=0.401 E(BOND)=33.957 E(ANGL)=23.590 | | E(DIHE)=4.468 E(IMPR)=8.460 E(VDW )=82.644 E(ELEC)=162.604 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=4.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1059824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22896.681 E(kin)=1674.058 temperature=75.385 | | Etotal =-24570.739 grad(E)=13.877 E(BOND)=1228.967 E(ANGL)=737.138 | | E(DIHE)=4162.949 E(IMPR)=185.634 E(VDW )=1746.612 E(ELEC)=-32719.034 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=83.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22921.532 E(kin)=1661.680 temperature=74.827 | | Etotal =-24583.212 grad(E)=13.946 E(BOND)=1209.066 E(ANGL)=749.382 | | E(DIHE)=4152.532 E(IMPR)=178.474 E(VDW )=1832.956 E(ELEC)=-32794.906 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.123 E(kin)=14.226 temperature=0.641 | | Etotal =20.277 grad(E)=0.182 E(BOND)=25.386 E(ANGL)=11.919 | | E(DIHE)=6.894 E(IMPR)=4.294 E(VDW )=39.596 E(ELEC)=50.130 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=3.706 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-22820.204 E(kin)=1689.699 temperature=76.089 | | Etotal =-24509.904 grad(E)=14.153 E(BOND)=1217.966 E(ANGL)=759.307 | | E(DIHE)=4146.541 E(IMPR)=181.240 E(VDW )=1807.260 E(ELEC)=-32714.256 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=87.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.443 E(kin)=41.003 temperature=1.846 | | Etotal =122.380 grad(E)=0.374 E(BOND)=31.986 E(ANGL)=21.624 | | E(DIHE)=6.863 E(IMPR)=7.595 E(VDW )=73.526 E(ELEC)=147.365 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=4.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1059978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22875.905 E(kin)=1638.516 temperature=73.784 | | Etotal =-24514.421 grad(E)=14.298 E(BOND)=1242.258 E(ANGL)=790.713 | | E(DIHE)=4153.455 E(IMPR)=185.994 E(VDW )=1769.579 E(ELEC)=-32747.540 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=85.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22887.451 E(kin)=1662.802 temperature=74.878 | | Etotal =-24550.253 grad(E)=14.011 E(BOND)=1210.483 E(ANGL)=753.108 | | E(DIHE)=4162.002 E(IMPR)=179.549 E(VDW )=1752.780 E(ELEC)=-32696.798 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=84.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.126 E(kin)=12.144 temperature=0.547 | | Etotal =15.195 grad(E)=0.169 E(BOND)=24.170 E(ANGL)=13.069 | | E(DIHE)=6.246 E(IMPR)=6.050 E(VDW )=18.653 E(ELEC)=29.083 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22837.016 E(kin)=1682.975 temperature=75.786 | | Etotal =-24519.991 grad(E)=14.118 E(BOND)=1216.095 E(ANGL)=757.757 | | E(DIHE)=4150.406 E(IMPR)=180.818 E(VDW )=1793.640 E(ELEC)=-32709.891 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=86.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.637 E(kin)=37.861 temperature=1.705 | | Etotal =107.683 grad(E)=0.340 E(BOND)=30.395 E(ANGL)=20.015 | | E(DIHE)=9.481 E(IMPR)=7.277 E(VDW )=68.543 E(ELEC)=128.670 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=4.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.00561 -0.00223 0.00243 ang. mom. [amu A/ps] :-148166.09520 96655.55359 50969.92093 kin. ener. [Kcal/mol] : 0.01885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-23408.273 E(kin)=1106.148 temperature=49.811 | | Etotal =-24514.421 grad(E)=14.298 E(BOND)=1242.258 E(ANGL)=790.713 | | E(DIHE)=4153.455 E(IMPR)=185.994 E(VDW )=1769.579 E(ELEC)=-32747.540 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=85.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1060444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24031.880 E(kin)=1138.459 temperature=51.266 | | Etotal =-25170.339 grad(E)=11.484 E(BOND)=1091.234 E(ANGL)=629.842 | | E(DIHE)=4134.622 E(IMPR)=151.115 E(VDW )=1805.098 E(ELEC)=-33067.348 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=82.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23801.159 E(kin)=1186.310 temperature=53.421 | | Etotal =-24987.469 grad(E)=12.087 E(BOND)=1100.771 E(ANGL)=660.267 | | E(DIHE)=4145.094 E(IMPR)=157.017 E(VDW )=1759.657 E(ELEC)=-32900.478 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=86.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.525 E(kin)=42.523 temperature=1.915 | | Etotal =155.995 grad(E)=0.583 E(BOND)=32.415 E(ANGL)=32.160 | | E(DIHE)=4.242 E(IMPR)=7.372 E(VDW )=18.350 E(ELEC)=98.480 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=2.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1061716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24106.736 E(kin)=1126.843 temperature=50.743 | | Etotal =-25233.579 grad(E)=11.138 E(BOND)=1098.011 E(ANGL)=589.809 | | E(DIHE)=4135.044 E(IMPR)=148.181 E(VDW )=1932.434 E(ELEC)=-33228.973 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=89.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24081.524 E(kin)=1118.869 temperature=50.384 | | Etotal =-25200.393 grad(E)=11.411 E(BOND)=1075.646 E(ANGL)=620.707 | | E(DIHE)=4135.885 E(IMPR)=147.461 E(VDW )=1889.325 E(ELEC)=-33156.580 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=84.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.203 E(kin)=15.117 temperature=0.681 | | Etotal =21.732 grad(E)=0.251 E(BOND)=22.196 E(ANGL)=14.137 | | E(DIHE)=2.888 E(IMPR)=3.247 E(VDW )=45.014 E(ELEC)=59.441 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.847 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23941.342 E(kin)=1152.590 temperature=51.902 | | Etotal =-25093.931 grad(E)=11.749 E(BOND)=1088.208 E(ANGL)=640.487 | | E(DIHE)=4140.489 E(IMPR)=152.239 E(VDW )=1824.491 E(ELEC)=-33028.529 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=85.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.974 E(kin)=46.427 temperature=2.091 | | Etotal =154.070 grad(E)=0.562 E(BOND)=30.488 E(ANGL)=31.754 | | E(DIHE)=5.862 E(IMPR)=7.435 E(VDW )=73.382 E(ELEC)=151.700 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=2.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1063283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24089.240 E(kin)=1118.817 temperature=50.382 | | Etotal =-25208.058 grad(E)=11.328 E(BOND)=1095.158 E(ANGL)=613.270 | | E(DIHE)=4139.658 E(IMPR)=146.113 E(VDW )=1911.179 E(ELEC)=-33198.292 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=81.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24098.599 E(kin)=1108.245 temperature=49.906 | | Etotal =-25206.845 grad(E)=11.378 E(BOND)=1073.189 E(ANGL)=620.744 | | E(DIHE)=4134.774 E(IMPR)=147.599 E(VDW )=1922.698 E(ELEC)=-33193.641 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=84.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.687 E(kin)=10.369 temperature=0.467 | | Etotal =12.560 grad(E)=0.138 E(BOND)=22.461 E(ANGL)=10.299 | | E(DIHE)=3.387 E(IMPR)=3.728 E(VDW )=8.108 E(ELEC)=24.067 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=2.865 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-23993.761 E(kin)=1137.808 temperature=51.237 | | Etotal =-25131.569 grad(E)=11.626 E(BOND)=1083.202 E(ANGL)=633.906 | | E(DIHE)=4138.584 E(IMPR)=150.692 E(VDW )=1857.227 E(ELEC)=-33083.566 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=85.189 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.927 E(kin)=43.701 temperature=1.968 | | Etotal =136.787 grad(E)=0.498 E(BOND)=28.948 E(ANGL)=28.181 | | E(DIHE)=5.831 E(IMPR)=6.802 E(VDW )=75.863 E(ELEC)=146.946 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=2.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1063861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24062.226 E(kin)=1090.966 temperature=49.127 | | Etotal =-25153.192 grad(E)=11.625 E(BOND)=1116.027 E(ANGL)=645.461 | | E(DIHE)=4133.302 E(IMPR)=153.710 E(VDW )=1919.199 E(ELEC)=-33208.319 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=84.347 | | 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)=-24081.391 E(kin)=1106.574 temperature=49.830 | | Etotal =-25187.965 grad(E)=11.437 E(BOND)=1075.736 E(ANGL)=624.134 | | E(DIHE)=4136.255 E(IMPR)=152.086 E(VDW )=1889.770 E(ELEC)=-33153.917 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=84.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.636 E(kin)=9.616 temperature=0.433 | | Etotal =15.582 grad(E)=0.102 E(BOND)=22.811 E(ANGL)=9.152 | | E(DIHE)=2.464 E(IMPR)=3.198 E(VDW )=15.833 E(ELEC)=25.114 | | E(HARM)=0.000 E(CDIH)=0.699 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 200 steps ----------------------------- | E(kin)+E(total)=-24015.668 E(kin)=1130.000 temperature=50.885 | | Etotal =-25145.668 grad(E)=11.578 E(BOND)=1081.336 E(ANGL)=631.463 | | E(DIHE)=4138.002 E(IMPR)=151.041 E(VDW )=1865.362 E(ELEC)=-33101.154 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=84.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.261 E(kin)=40.477 temperature=1.823 | | Etotal =121.203 grad(E)=0.442 E(BOND)=27.731 E(ANGL)=25.189 | | E(DIHE)=5.294 E(IMPR)=6.133 E(VDW )=67.658 E(ELEC)=131.456 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=2.604 | | 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] : 29.71147 3.82576 -12.85419 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 7450 SELRPN: 1477 atoms have been selected out of 7450 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 7450 SELRPN: 1477 atoms have been selected out of 7450 SELRPN: 1477 atoms have been selected out of 7450 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 SELRPN: 7450 atoms have been selected out of 7450 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 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 SELRPN: 8 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 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 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 SELRPN: 26 atoms have been selected out of 7450 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 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 SELRPN: 2 atoms have been selected out of 7450 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 170 atoms have been selected out of 7450 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 SELRPN: 188 atoms have been selected out of 7450 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7450 atoms have been selected out of 7450 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= 22350 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 velocity [A/ps] : 0.00184 -0.00881 0.00338 ang. mom. [amu A/ps] : 65046.99372 59690.77219 5170.54932 kin. ener. [Kcal/mol] : 0.04115 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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)=-24586.793 E(kin)=566.398 temperature=25.506 | | Etotal =-25153.192 grad(E)=11.625 E(BOND)=1116.027 E(ANGL)=645.461 | | E(DIHE)=4133.302 E(IMPR)=153.710 E(VDW )=1919.199 E(ELEC)=-33208.319 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=84.347 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25207.742 E(kin)=575.338 temperature=25.908 | | Etotal =-25783.080 grad(E)=8.128 E(BOND)=958.793 E(ANGL)=487.138 | | E(DIHE)=4132.889 E(IMPR)=121.468 E(VDW )=1908.963 E(ELEC)=-33475.839 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=81.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24992.791 E(kin)=630.510 temperature=28.393 | | Etotal =-25623.301 grad(E)=8.766 E(BOND)=958.528 E(ANGL)=518.333 | | E(DIHE)=4133.233 E(IMPR)=127.237 E(VDW )=1885.129 E(ELEC)=-33330.464 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=81.788 | | 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 50 steps ----------------------- | E(kin)+E(total)=187.080 E(kin)=45.728 temperature=2.059 | | Etotal =148.533 grad(E)=0.726 E(BOND)=33.746 E(ANGL)=30.408 | | E(DIHE)=2.695 E(IMPR)=5.842 E(VDW )=18.789 E(ELEC)=87.730 | | E(HARM)=0.000 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=3.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1064541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25281.585 E(kin)=562.386 temperature=25.325 | | Etotal =-25843.971 grad(E)=7.664 E(BOND)=950.967 E(ANGL)=469.054 | | E(DIHE)=4129.768 E(IMPR)=121.138 E(VDW )=2013.704 E(ELEC)=-33612.241 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=80.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25255.311 E(kin)=563.652 temperature=25.382 | | Etotal =-25818.963 grad(E)=7.896 E(BOND)=931.102 E(ANGL)=487.506 | | E(DIHE)=4130.164 E(IMPR)=118.805 E(VDW )=1964.426 E(ELEC)=-33535.342 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=82.029 | | 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)=20.825 E(kin)=11.324 temperature=0.510 | | Etotal =20.178 grad(E)=0.239 E(BOND)=21.048 E(ANGL)=8.685 | | E(DIHE)=2.230 E(IMPR)=2.022 E(VDW )=29.706 E(ELEC)=50.584 | | E(HARM)=0.000 E(CDIH)=0.263 E(NCS )=0.000 E(NOE )=0.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25124.051 E(kin)=597.081 temperature=26.887 | | Etotal =-25721.132 grad(E)=8.331 E(BOND)=944.815 E(ANGL)=502.919 | | E(DIHE)=4131.699 E(IMPR)=123.021 E(VDW )=1924.777 E(ELEC)=-33432.903 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=81.909 | | 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 100 steps ----------------------- | E(kin)+E(total)=186.937 E(kin)=47.193 temperature=2.125 | | Etotal =144.241 grad(E)=0.694 E(BOND)=31.288 E(ANGL)=27.159 | | E(DIHE)=2.911 E(IMPR)=6.073 E(VDW )=46.795 E(ELEC)=124.985 | | E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=2.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1064943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25279.913 E(kin)=565.837 temperature=25.480 | | Etotal =-25845.750 grad(E)=7.665 E(BOND)=938.996 E(ANGL)=485.302 | | E(DIHE)=4129.436 E(IMPR)=115.815 E(VDW )=1944.683 E(ELEC)=-33542.971 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=81.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25285.244 E(kin)=555.102 temperature=24.997 | | Etotal =-25840.346 grad(E)=7.799 E(BOND)=929.706 E(ANGL)=485.940 | | E(DIHE)=4129.680 E(IMPR)=118.581 E(VDW )=1979.583 E(ELEC)=-33566.019 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=79.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.385 E(kin)=7.395 temperature=0.333 | | Etotal =7.876 grad(E)=0.126 E(BOND)=19.091 E(ANGL)=7.641 | | E(DIHE)=2.520 E(IMPR)=2.095 E(VDW )=21.608 E(ELEC)=30.448 | | E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=1.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25177.782 E(kin)=583.088 temperature=26.257 | | Etotal =-25760.870 grad(E)=8.154 E(BOND)=939.779 E(ANGL)=497.260 | | E(DIHE)=4131.026 E(IMPR)=121.541 E(VDW )=1943.046 E(ELEC)=-33477.275 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=81.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.513 E(kin)=43.527 temperature=1.960 | | Etotal =130.572 grad(E)=0.624 E(BOND)=28.720 E(ANGL)=23.985 | | E(DIHE)=2.945 E(IMPR)=5.517 E(VDW )=47.780 E(ELEC)=121.083 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=2.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1065331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25244.950 E(kin)=533.362 temperature=24.018 | | Etotal =-25778.312 grad(E)=8.261 E(BOND)=968.559 E(ANGL)=513.003 | | E(DIHE)=4134.322 E(IMPR)=124.925 E(VDW )=1921.074 E(ELEC)=-33526.327 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=83.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25267.270 E(kin)=550.487 temperature=24.789 | | Etotal =-25817.757 grad(E)=7.869 E(BOND)=927.859 E(ANGL)=490.279 | | E(DIHE)=4133.072 E(IMPR)=119.927 E(VDW )=1923.615 E(ELEC)=-33497.044 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=81.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.910 E(kin)=6.065 temperature=0.273 | | Etotal =13.291 grad(E)=0.107 E(BOND)=19.782 E(ANGL)=7.391 | | E(DIHE)=2.250 E(IMPR)=2.637 E(VDW )=7.868 E(ELEC)=25.700 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=1.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25200.154 E(kin)=574.938 temperature=25.890 | | Etotal =-25775.092 grad(E)=8.083 E(BOND)=936.799 E(ANGL)=495.514 | | E(DIHE)=4131.537 E(IMPR)=121.137 E(VDW )=1938.188 E(ELEC)=-33482.217 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=81.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.749 E(kin)=40.366 temperature=1.818 | | Etotal =115.922 grad(E)=0.557 E(BOND)=27.260 E(ANGL)=21.313 | | E(DIHE)=2.925 E(IMPR)=5.005 E(VDW )=42.408 E(ELEC)=105.991 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=2.073 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71147 3.82576 -12.85419 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= 22350 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25778.312 grad(E)=8.261 E(BOND)=968.559 E(ANGL)=513.003 | | E(DIHE)=4134.322 E(IMPR)=124.925 E(VDW )=1921.074 E(ELEC)=-33526.327 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=83.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25786.477 grad(E)=8.071 E(BOND)=964.280 E(ANGL)=509.506 | | E(DIHE)=4134.310 E(IMPR)=124.132 E(VDW )=1920.968 E(ELEC)=-33525.767 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=83.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25851.379 grad(E)=6.449 E(BOND)=929.248 E(ANGL)=481.737 | | E(DIHE)=4134.238 E(IMPR)=118.286 E(VDW )=1920.074 E(ELEC)=-33520.723 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=83.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25957.151 grad(E)=4.798 E(BOND)=854.013 E(ANGL)=436.976 | | E(DIHE)=4134.533 E(IMPR)=116.748 E(VDW )=1917.697 E(ELEC)=-33502.047 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=82.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25982.694 grad(E)=7.211 E(BOND)=819.557 E(ANGL)=425.042 | | E(DIHE)=4133.893 E(IMPR)=134.463 E(VDW )=1915.056 E(ELEC)=-33494.744 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=81.818 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25995.406 grad(E)=4.228 E(BOND)=828.726 E(ANGL)=428.216 | | E(DIHE)=4134.068 E(IMPR)=110.715 E(VDW )=1915.942 E(ELEC)=-33497.419 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=82.066 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-26036.709 grad(E)=2.507 E(BOND)=809.448 E(ANGL)=417.538 | | E(DIHE)=4133.556 E(IMPR)=102.589 E(VDW )=1913.396 E(ELEC)=-33496.953 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=81.533 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-26044.118 grad(E)=3.096 E(BOND)=805.381 E(ANGL)=414.745 | | E(DIHE)=4133.328 E(IMPR)=103.759 E(VDW )=1911.961 E(ELEC)=-33496.667 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=81.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-26052.542 grad(E)=4.847 E(BOND)=799.913 E(ANGL)=410.722 | | E(DIHE)=4133.016 E(IMPR)=110.980 E(VDW )=1909.067 E(ELEC)=-33499.151 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=80.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-26059.685 grad(E)=2.607 E(BOND)=800.868 E(ANGL)=411.503 | | E(DIHE)=4133.075 E(IMPR)=99.752 E(VDW )=1910.179 E(ELEC)=-33498.145 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=80.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-26076.504 grad(E)=1.981 E(BOND)=795.317 E(ANGL)=406.738 | | E(DIHE)=4133.036 E(IMPR)=97.351 E(VDW )=1908.026 E(ELEC)=-33499.810 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=80.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-26082.876 grad(E)=3.012 E(BOND)=792.951 E(ANGL)=403.684 | | E(DIHE)=4133.130 E(IMPR)=100.523 E(VDW )=1905.825 E(ELEC)=-33501.643 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=80.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-26099.943 grad(E)=3.511 E(BOND)=790.133 E(ANGL)=397.128 | | E(DIHE)=4132.880 E(IMPR)=101.571 E(VDW )=1901.856 E(ELEC)=-33505.451 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=79.544 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-26101.221 grad(E)=2.706 E(BOND)=789.835 E(ANGL)=397.872 | | E(DIHE)=4132.886 E(IMPR)=98.163 E(VDW )=1902.611 E(ELEC)=-33504.660 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=79.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-26118.492 grad(E)=1.984 E(BOND)=786.952 E(ANGL)=392.801 | | E(DIHE)=4132.594 E(IMPR)=96.566 E(VDW )=1899.792 E(ELEC)=-33508.649 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=79.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-26118.985 grad(E)=2.318 E(BOND)=787.085 E(ANGL)=392.254 | | E(DIHE)=4132.586 E(IMPR)=97.893 E(VDW )=1899.285 E(ELEC)=-33509.442 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=79.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-26137.202 grad(E)=1.687 E(BOND)=786.976 E(ANGL)=389.106 | | E(DIHE)=4131.609 E(IMPR)=94.904 E(VDW )=1896.655 E(ELEC)=-33517.566 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=78.956 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-26140.614 grad(E)=2.343 E(BOND)=789.856 E(ANGL)=388.633 | | E(DIHE)=4131.218 E(IMPR)=96.380 E(VDW )=1895.176 E(ELEC)=-33522.897 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=78.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-26160.823 grad(E)=2.856 E(BOND)=794.033 E(ANGL)=387.124 | | E(DIHE)=4130.582 E(IMPR)=98.438 E(VDW )=1892.130 E(ELEC)=-33544.185 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=78.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-26160.910 grad(E)=2.677 E(BOND)=793.422 E(ANGL)=386.927 | | E(DIHE)=4130.611 E(IMPR)=97.696 E(VDW )=1892.275 E(ELEC)=-33542.878 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=78.681 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-26172.442 grad(E)=3.400 E(BOND)=801.221 E(ANGL)=387.935 | | E(DIHE)=4130.085 E(IMPR)=100.737 E(VDW )=1890.260 E(ELEC)=-33563.739 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=78.576 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-26175.088 grad(E)=2.233 E(BOND)=797.610 E(ANGL)=386.945 | | E(DIHE)=4130.199 E(IMPR)=95.875 E(VDW )=1890.714 E(ELEC)=-33557.458 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=78.592 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-26188.076 grad(E)=1.513 E(BOND)=798.737 E(ANGL)=384.718 | | E(DIHE)=4129.812 E(IMPR)=94.402 E(VDW )=1889.353 E(ELEC)=-33565.904 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=78.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-26189.513 grad(E)=1.957 E(BOND)=800.786 E(ANGL)=384.501 | | E(DIHE)=4129.667 E(IMPR)=95.709 E(VDW )=1888.862 E(ELEC)=-33569.790 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=78.539 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-26194.104 grad(E)=2.963 E(BOND)=803.232 E(ANGL)=383.256 | | E(DIHE)=4129.336 E(IMPR)=98.559 E(VDW )=1887.404 E(ELEC)=-33576.605 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=78.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-26196.496 grad(E)=1.724 E(BOND)=801.696 E(ANGL)=383.307 | | E(DIHE)=4129.442 E(IMPR)=94.561 E(VDW )=1887.875 E(ELEC)=-33574.094 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=78.540 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-26204.467 grad(E)=1.317 E(BOND)=800.216 E(ANGL)=382.014 | | E(DIHE)=4129.463 E(IMPR)=92.888 E(VDW )=1886.967 E(ELEC)=-33576.738 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=78.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-26206.745 grad(E)=1.960 E(BOND)=800.116 E(ANGL)=381.656 | | E(DIHE)=4129.524 E(IMPR)=93.988 E(VDW )=1886.293 E(ELEC)=-33579.087 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=78.544 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-26215.281 grad(E)=2.513 E(BOND)=798.110 E(ANGL)=381.397 | | E(DIHE)=4129.626 E(IMPR)=94.788 E(VDW )=1885.080 E(ELEC)=-33585.024 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=78.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-26215.526 grad(E)=2.135 E(BOND)=798.152 E(ANGL)=381.254 | | E(DIHE)=4129.605 E(IMPR)=93.686 E(VDW )=1885.214 E(ELEC)=-33584.177 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=78.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-26225.396 grad(E)=1.435 E(BOND)=795.865 E(ANGL)=381.691 | | E(DIHE)=4129.251 E(IMPR)=92.617 E(VDW )=1884.417 E(ELEC)=-33589.865 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=78.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-26225.550 grad(E)=1.610 E(BOND)=795.825 E(ANGL)=381.928 | | E(DIHE)=4129.211 E(IMPR)=93.189 E(VDW )=1884.345 E(ELEC)=-33590.668 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=78.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-26233.275 grad(E)=1.063 E(BOND)=792.918 E(ANGL)=382.199 | | E(DIHE)=4128.614 E(IMPR)=91.760 E(VDW )=1884.139 E(ELEC)=-33593.476 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=78.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-26234.389 grad(E)=1.390 E(BOND)=792.368 E(ANGL)=382.927 | | E(DIHE)=4128.310 E(IMPR)=92.329 E(VDW )=1884.122 E(ELEC)=-33595.017 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=78.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-26240.097 grad(E)=1.763 E(BOND)=789.576 E(ANGL)=382.112 | | E(DIHE)=4128.283 E(IMPR)=92.865 E(VDW )=1884.074 E(ELEC)=-33597.500 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=78.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26240.201 grad(E)=1.547 E(BOND)=789.752 E(ANGL)=382.106 | | E(DIHE)=4128.281 E(IMPR)=92.309 E(VDW )=1884.062 E(ELEC)=-33597.209 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=78.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-26246.598 grad(E)=1.461 E(BOND)=788.305 E(ANGL)=380.604 | | E(DIHE)=4128.277 E(IMPR)=92.759 E(VDW )=1884.233 E(ELEC)=-33601.095 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=77.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-26246.664 grad(E)=1.616 E(BOND)=788.279 E(ANGL)=380.527 | | E(DIHE)=4128.281 E(IMPR)=93.206 E(VDW )=1884.270 E(ELEC)=-33601.528 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=77.962 | | E(COUP)=0.000 E(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 =-26253.905 grad(E)=1.517 E(BOND)=788.396 E(ANGL)=379.639 | | E(DIHE)=4128.210 E(IMPR)=93.169 E(VDW )=1885.211 E(ELEC)=-33608.470 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=77.710 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-26254.012 grad(E)=1.711 E(BOND)=788.608 E(ANGL)=379.650 | | E(DIHE)=4128.207 E(IMPR)=93.675 E(VDW )=1885.368 E(ELEC)=-33609.417 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=77.678 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-26258.927 grad(E)=2.116 E(BOND)=791.162 E(ANGL)=380.509 | | E(DIHE)=4128.056 E(IMPR)=95.235 E(VDW )=1886.984 E(ELEC)=-33620.442 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=77.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-26259.532 grad(E)=1.533 E(BOND)=790.246 E(ANGL)=380.091 | | E(DIHE)=4128.086 E(IMPR)=93.578 E(VDW )=1886.536 E(ELEC)=-33617.706 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=77.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-26265.706 grad(E)=1.066 E(BOND)=791.453 E(ANGL)=380.080 | | E(DIHE)=4127.947 E(IMPR)=92.343 E(VDW )=1887.805 E(ELEC)=-33624.830 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=77.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-26266.814 grad(E)=1.446 E(BOND)=793.049 E(ANGL)=380.548 | | E(DIHE)=4127.883 E(IMPR)=92.931 E(VDW )=1888.717 E(ELEC)=-33629.372 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=77.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-26271.096 grad(E)=2.066 E(BOND)=795.074 E(ANGL)=379.619 | | E(DIHE)=4128.035 E(IMPR)=94.605 E(VDW )=1890.629 E(ELEC)=-33638.224 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=76.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-26271.653 grad(E)=1.499 E(BOND)=794.276 E(ANGL)=379.663 | | E(DIHE)=4127.987 E(IMPR)=93.081 E(VDW )=1890.104 E(ELEC)=-33635.988 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=76.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-26277.099 grad(E)=1.134 E(BOND)=795.696 E(ANGL)=378.605 | | E(DIHE)=4128.306 E(IMPR)=92.177 E(VDW )=1891.804 E(ELEC)=-33642.634 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=76.705 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-26277.185 grad(E)=1.278 E(BOND)=796.078 E(ANGL)=378.559 | | E(DIHE)=4128.357 E(IMPR)=92.420 E(VDW )=1892.068 E(ELEC)=-33643.582 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=76.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-26282.208 grad(E)=0.979 E(BOND)=797.532 E(ANGL)=377.761 | | E(DIHE)=4128.378 E(IMPR)=91.603 E(VDW )=1893.822 E(ELEC)=-33649.937 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=76.492 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-26282.536 grad(E)=1.231 E(BOND)=798.370 E(ANGL)=377.701 | | E(DIHE)=4128.401 E(IMPR)=92.022 E(VDW )=1894.440 E(ELEC)=-33652.023 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=76.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-26286.285 grad(E)=1.651 E(BOND)=800.086 E(ANGL)=377.514 | | E(DIHE)=4127.942 E(IMPR)=93.327 E(VDW )=1896.886 E(ELEC)=-33660.391 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=76.234 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-26286.525 grad(E)=1.304 E(BOND)=799.563 E(ANGL)=377.424 | | E(DIHE)=4128.028 E(IMPR)=92.443 E(VDW )=1896.382 E(ELEC)=-33658.748 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=76.271 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-26291.347 grad(E)=0.994 E(BOND)=799.378 E(ANGL)=377.632 | | E(DIHE)=4127.886 E(IMPR)=91.919 E(VDW )=1898.373 E(ELEC)=-33664.827 | | E(HARM)=0.000 E(CDIH)=2.144 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-26291.566 grad(E)=1.207 E(BOND)=799.584 E(ANGL)=377.863 | | E(DIHE)=4127.859 E(IMPR)=92.345 E(VDW )=1898.931 E(ELEC)=-33666.425 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=76.121 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-26296.087 grad(E)=1.285 E(BOND)=796.402 E(ANGL)=376.940 | | E(DIHE)=4127.767 E(IMPR)=92.444 E(VDW )=1901.257 E(ELEC)=-33669.134 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=76.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-26296.096 grad(E)=1.343 E(BOND)=796.305 E(ANGL)=376.932 | | E(DIHE)=4127.764 E(IMPR)=92.553 E(VDW )=1901.370 E(ELEC)=-33669.258 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=76.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-26298.555 grad(E)=1.633 E(BOND)=793.531 E(ANGL)=376.258 | | E(DIHE)=4127.756 E(IMPR)=92.939 E(VDW )=1904.085 E(ELEC)=-33671.381 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=76.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-26299.204 grad(E)=1.040 E(BOND)=794.152 E(ANGL)=376.304 | | E(DIHE)=4127.750 E(IMPR)=91.860 E(VDW )=1903.204 E(ELEC)=-33670.719 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=76.088 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-26301.933 grad(E)=0.763 E(BOND)=792.875 E(ANGL)=375.611 | | E(DIHE)=4127.742 E(IMPR)=91.427 E(VDW )=1904.475 E(ELEC)=-33672.309 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=76.109 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-26302.671 grad(E)=1.102 E(BOND)=792.242 E(ANGL)=375.309 | | E(DIHE)=4127.753 E(IMPR)=91.823 E(VDW )=1905.601 E(ELEC)=-33673.667 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=76.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-26304.327 grad(E)=1.710 E(BOND)=792.394 E(ANGL)=375.502 | | E(DIHE)=4127.759 E(IMPR)=92.856 E(VDW )=1908.045 E(ELEC)=-33679.260 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=76.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-26304.948 grad(E)=1.058 E(BOND)=792.160 E(ANGL)=375.321 | | E(DIHE)=4127.751 E(IMPR)=91.640 E(VDW )=1907.187 E(ELEC)=-33677.343 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=76.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-26307.912 grad(E)=0.741 E(BOND)=792.701 E(ANGL)=375.796 | | E(DIHE)=4127.691 E(IMPR)=90.878 E(VDW )=1908.684 E(ELEC)=-33682.072 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=76.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-26308.529 grad(E)=1.019 E(BOND)=793.497 E(ANGL)=376.410 | | E(DIHE)=4127.674 E(IMPR)=91.047 E(VDW )=1909.789 E(ELEC)=-33685.425 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=76.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-26312.000 grad(E)=1.031 E(BOND)=794.161 E(ANGL)=375.774 | | E(DIHE)=4127.233 E(IMPR)=91.047 E(VDW )=1912.539 E(ELEC)=-33691.349 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=76.562 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-26312.007 grad(E)=1.075 E(BOND)=794.225 E(ANGL)=375.772 | | E(DIHE)=4127.215 E(IMPR)=91.128 E(VDW )=1912.665 E(ELEC)=-33691.610 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=76.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-26314.407 grad(E)=1.300 E(BOND)=795.112 E(ANGL)=374.270 | | E(DIHE)=4127.255 E(IMPR)=91.772 E(VDW )=1915.789 E(ELEC)=-33697.266 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=76.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-26314.662 grad(E)=0.961 E(BOND)=794.729 E(ANGL)=374.517 | | E(DIHE)=4127.241 E(IMPR)=91.110 E(VDW )=1915.031 E(ELEC)=-33695.931 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=76.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-26317.297 grad(E)=0.721 E(BOND)=795.250 E(ANGL)=373.318 | | E(DIHE)=4127.259 E(IMPR)=90.905 E(VDW )=1916.954 E(ELEC)=-33699.605 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=76.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-26317.458 grad(E)=0.899 E(BOND)=795.600 E(ANGL)=373.052 | | E(DIHE)=4127.276 E(IMPR)=91.176 E(VDW )=1917.578 E(ELEC)=-33700.762 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=76.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-26319.739 grad(E)=1.160 E(BOND)=797.215 E(ANGL)=372.994 | | E(DIHE)=4126.962 E(IMPR)=91.603 E(VDW )=1919.999 E(ELEC)=-33707.046 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=76.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-26319.750 grad(E)=1.083 E(BOND)=797.078 E(ANGL)=372.978 | | E(DIHE)=4126.981 E(IMPR)=91.474 E(VDW )=1919.838 E(ELEC)=-33706.639 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=76.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-26322.329 grad(E)=0.775 E(BOND)=799.059 E(ANGL)=373.787 | | E(DIHE)=4126.553 E(IMPR)=90.962 E(VDW )=1922.286 E(ELEC)=-33713.481 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=76.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-26322.370 grad(E)=0.872 E(BOND)=799.421 E(ANGL)=373.953 | | E(DIHE)=4126.495 E(IMPR)=91.072 E(VDW )=1922.646 E(ELEC)=-33714.460 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=76.515 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-26324.658 grad(E)=0.753 E(BOND)=799.579 E(ANGL)=374.060 | | E(DIHE)=4126.235 E(IMPR)=90.954 E(VDW )=1924.431 E(ELEC)=-33718.453 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=76.533 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-26324.966 grad(E)=1.053 E(BOND)=799.896 E(ANGL)=374.259 | | E(DIHE)=4126.109 E(IMPR)=91.361 E(VDW )=1925.394 E(ELEC)=-33720.547 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=76.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-26326.673 grad(E)=1.253 E(BOND)=799.353 E(ANGL)=373.990 | | E(DIHE)=4125.904 E(IMPR)=91.501 E(VDW )=1928.372 E(ELEC)=-33724.428 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=76.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-26326.900 grad(E)=0.893 E(BOND)=799.380 E(ANGL)=373.979 | | E(DIHE)=4125.954 E(IMPR)=91.017 E(VDW )=1927.598 E(ELEC)=-33723.440 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=76.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-26328.938 grad(E)=0.636 E(BOND)=798.420 E(ANGL)=373.384 | | E(DIHE)=4125.844 E(IMPR)=90.687 E(VDW )=1929.155 E(ELEC)=-33725.020 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=76.602 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-26329.523 grad(E)=0.901 E(BOND)=797.889 E(ANGL)=373.060 | | E(DIHE)=4125.766 E(IMPR)=91.021 E(VDW )=1930.585 E(ELEC)=-33726.430 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=76.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-26331.302 grad(E)=1.145 E(BOND)=797.535 E(ANGL)=373.203 | | E(DIHE)=4125.502 E(IMPR)=91.118 E(VDW )=1933.794 E(ELEC)=-33731.014 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=76.683 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-26331.507 grad(E)=0.839 E(BOND)=797.493 E(ANGL)=373.081 | | E(DIHE)=4125.563 E(IMPR)=90.696 E(VDW )=1932.998 E(ELEC)=-33729.901 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=76.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-26333.509 grad(E)=0.615 E(BOND)=797.531 E(ANGL)=373.300 | | E(DIHE)=4125.406 E(IMPR)=90.405 E(VDW )=1934.999 E(ELEC)=-33733.713 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=76.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-26333.560 grad(E)=0.714 E(BOND)=797.623 E(ANGL)=373.398 | | E(DIHE)=4125.381 E(IMPR)=90.518 E(VDW )=1935.383 E(ELEC)=-33734.427 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=76.679 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-26335.396 grad(E)=0.616 E(BOND)=797.430 E(ANGL)=373.121 | | E(DIHE)=4125.270 E(IMPR)=90.620 E(VDW )=1936.938 E(ELEC)=-33737.346 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=76.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-26335.509 grad(E)=0.779 E(BOND)=797.504 E(ANGL)=373.113 | | E(DIHE)=4125.245 E(IMPR)=90.877 E(VDW )=1937.442 E(ELEC)=-33738.268 | | E(HARM)=0.000 E(CDIH)=1.927 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-26337.152 grad(E)=1.029 E(BOND)=796.933 E(ANGL)=372.718 | | E(DIHE)=4125.365 E(IMPR)=91.003 E(VDW )=1939.608 E(ELEC)=-33741.379 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=76.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-26337.194 grad(E)=0.884 E(BOND)=796.959 E(ANGL)=372.737 | | E(DIHE)=4125.347 E(IMPR)=90.816 E(VDW )=1939.308 E(ELEC)=-33740.959 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=76.660 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-26339.162 grad(E)=0.664 E(BOND)=796.235 E(ANGL)=372.228 | | E(DIHE)=4125.367 E(IMPR)=90.470 E(VDW )=1941.314 E(ELEC)=-33743.405 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=76.699 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-26339.219 grad(E)=0.779 E(BOND)=796.171 E(ANGL)=372.181 | | E(DIHE)=4125.376 E(IMPR)=90.583 E(VDW )=1941.729 E(ELEC)=-33743.898 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=76.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-26340.969 grad(E)=0.745 E(BOND)=796.697 E(ANGL)=372.348 | | E(DIHE)=4125.220 E(IMPR)=90.401 E(VDW )=1943.787 E(ELEC)=-33748.123 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=76.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-26340.994 grad(E)=0.838 E(BOND)=796.814 E(ANGL)=372.402 | | E(DIHE)=4125.201 E(IMPR)=90.501 E(VDW )=1944.069 E(ELEC)=-33748.691 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=76.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-26342.361 grad(E)=0.912 E(BOND)=798.601 E(ANGL)=372.914 | | E(DIHE)=4124.910 E(IMPR)=90.673 E(VDW )=1946.637 E(ELEC)=-33754.847 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=76.785 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-26342.437 grad(E)=0.725 E(BOND)=798.205 E(ANGL)=372.778 | | E(DIHE)=4124.962 E(IMPR)=90.424 E(VDW )=1946.150 E(ELEC)=-33753.697 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=76.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-26343.932 grad(E)=0.582 E(BOND)=799.169 E(ANGL)=372.673 | | E(DIHE)=4124.932 E(IMPR)=90.292 E(VDW )=1947.684 E(ELEC)=-33757.373 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=76.744 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-26344.189 grad(E)=0.829 E(BOND)=799.951 E(ANGL)=372.720 | | E(DIHE)=4124.920 E(IMPR)=90.550 E(VDW )=1948.653 E(ELEC)=-33759.649 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=76.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-26345.110 grad(E)=1.157 E(BOND)=801.089 E(ANGL)=372.268 | | E(DIHE)=4125.063 E(IMPR)=90.806 E(VDW )=1951.413 E(ELEC)=-33764.280 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=76.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-26345.377 grad(E)=0.738 E(BOND)=800.644 E(ANGL)=372.355 | | E(DIHE)=4125.015 E(IMPR)=90.314 E(VDW )=1950.515 E(ELEC)=-33762.792 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=76.660 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-26346.831 grad(E)=0.511 E(BOND)=800.544 E(ANGL)=371.729 | | E(DIHE)=4125.023 E(IMPR)=90.097 E(VDW )=1952.052 E(ELEC)=-33764.759 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=76.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-26347.455 grad(E)=0.687 E(BOND)=800.796 E(ANGL)=371.232 | | E(DIHE)=4125.048 E(IMPR)=90.262 E(VDW )=1953.950 E(ELEC)=-33767.130 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=76.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-26349.168 grad(E)=0.887 E(BOND)=800.871 E(ANGL)=371.284 | | E(DIHE)=4125.014 E(IMPR)=90.376 E(VDW )=1957.288 E(ELEC)=-33772.296 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=76.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-26349.172 grad(E)=0.842 E(BOND)=800.845 E(ANGL)=371.268 | | E(DIHE)=4125.014 E(IMPR)=90.322 E(VDW )=1957.121 E(ELEC)=-33772.042 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=76.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-26350.555 grad(E)=0.815 E(BOND)=801.278 E(ANGL)=372.168 | | E(DIHE)=4125.039 E(IMPR)=90.117 E(VDW )=1960.391 E(ELEC)=-33777.807 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=76.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-26350.610 grad(E)=0.669 E(BOND)=801.149 E(ANGL)=371.981 | | E(DIHE)=4125.033 E(IMPR)=89.980 E(VDW )=1959.851 E(ELEC)=-33776.867 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=76.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-26351.876 grad(E)=0.506 E(BOND)=800.585 E(ANGL)=372.023 | | E(DIHE)=4125.115 E(IMPR)=89.888 E(VDW )=1961.601 E(ELEC)=-33779.305 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=76.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-26352.102 grad(E)=0.711 E(BOND)=800.390 E(ANGL)=372.148 | | E(DIHE)=4125.179 E(IMPR)=90.112 E(VDW )=1962.729 E(ELEC)=-33780.854 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=76.322 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-26353.242 grad(E)=0.859 E(BOND)=799.433 E(ANGL)=371.833 | | E(DIHE)=4125.164 E(IMPR)=90.478 E(VDW )=1965.783 E(ELEC)=-33784.059 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=76.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-26353.309 grad(E)=0.682 E(BOND)=799.558 E(ANGL)=371.855 | | E(DIHE)=4125.165 E(IMPR)=90.230 E(VDW )=1965.195 E(ELEC)=-33783.449 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=76.253 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-26354.700 grad(E)=0.530 E(BOND)=798.436 E(ANGL)=371.282 | | E(DIHE)=4125.035 E(IMPR)=90.120 E(VDW )=1967.632 E(ELEC)=-33785.310 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=76.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-26354.786 grad(E)=0.665 E(BOND)=798.171 E(ANGL)=371.158 | | E(DIHE)=4125.002 E(IMPR)=90.268 E(VDW )=1968.417 E(ELEC)=-33785.900 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=76.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-26356.317 grad(E)=0.654 E(BOND)=797.796 E(ANGL)=371.357 | | E(DIHE)=4124.606 E(IMPR)=90.121 E(VDW )=1971.503 E(ELEC)=-33789.847 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=76.205 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-26356.331 grad(E)=0.720 E(BOND)=797.799 E(ANGL)=371.404 | | E(DIHE)=4124.567 E(IMPR)=90.175 E(VDW )=1971.835 E(ELEC)=-33790.266 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=76.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-26356.953 grad(E)=1.255 E(BOND)=798.623 E(ANGL)=372.016 | | E(DIHE)=4124.267 E(IMPR)=90.767 E(VDW )=1975.280 E(ELEC)=-33796.125 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=76.286 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-26357.298 grad(E)=0.738 E(BOND)=798.237 E(ANGL)=371.733 | | E(DIHE)=4124.376 E(IMPR)=90.117 E(VDW )=1973.982 E(ELEC)=-33793.937 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=76.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-26358.658 grad(E)=0.476 E(BOND)=798.994 E(ANGL)=371.901 | | E(DIHE)=4124.303 E(IMPR)=89.775 E(VDW )=1976.073 E(ELEC)=-33797.927 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=76.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-26358.927 grad(E)=0.622 E(BOND)=799.721 E(ANGL)=372.155 | | E(DIHE)=4124.262 E(IMPR)=89.813 E(VDW )=1977.522 E(ELEC)=-33800.653 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=76.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-26360.158 grad(E)=0.713 E(BOND)=800.027 E(ANGL)=371.622 | | E(DIHE)=4124.172 E(IMPR)=89.750 E(VDW )=1979.996 E(ELEC)=-33804.039 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=76.368 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26360.164 grad(E)=0.763 E(BOND)=800.067 E(ANGL)=371.597 | | E(DIHE)=4124.167 E(IMPR)=89.794 E(VDW )=1980.173 E(ELEC)=-33804.277 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=76.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-26361.290 grad(E)=0.650 E(BOND)=800.573 E(ANGL)=371.025 | | E(DIHE)=4123.929 E(IMPR)=89.640 E(VDW )=1982.812 E(ELEC)=-33807.655 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=76.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26361.299 grad(E)=0.594 E(BOND)=800.509 E(ANGL)=371.057 | | E(DIHE)=4123.948 E(IMPR)=89.594 E(VDW )=1982.595 E(ELEC)=-33807.380 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=76.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-26362.317 grad(E)=0.457 E(BOND)=800.852 E(ANGL)=370.879 | | E(DIHE)=4123.779 E(IMPR)=89.520 E(VDW )=1984.054 E(ELEC)=-33809.772 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=76.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-26362.618 grad(E)=0.685 E(BOND)=801.335 E(ANGL)=370.817 | | E(DIHE)=4123.633 E(IMPR)=89.775 E(VDW )=1985.401 E(ELEC)=-33811.949 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=76.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-26363.710 grad(E)=0.775 E(BOND)=802.610 E(ANGL)=371.325 | | E(DIHE)=4123.453 E(IMPR)=89.715 E(VDW )=1988.239 E(ELEC)=-33817.405 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=76.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26363.744 grad(E)=0.655 E(BOND)=802.386 E(ANGL)=371.225 | | E(DIHE)=4123.479 E(IMPR)=89.602 E(VDW )=1987.820 E(ELEC)=-33816.609 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=76.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-26365.013 grad(E)=0.512 E(BOND)=802.879 E(ANGL)=371.652 | | E(DIHE)=4123.257 E(IMPR)=89.446 E(VDW )=1990.023 E(ELEC)=-33820.613 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=76.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-26365.086 grad(E)=0.637 E(BOND)=803.109 E(ANGL)=371.832 | | E(DIHE)=4123.193 E(IMPR)=89.565 E(VDW )=1990.699 E(ELEC)=-33821.826 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=76.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-26366.109 grad(E)=0.879 E(BOND)=802.659 E(ANGL)=371.735 | | E(DIHE)=4123.016 E(IMPR)=89.783 E(VDW )=1993.507 E(ELEC)=-33825.144 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=76.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26366.151 grad(E)=0.726 E(BOND)=802.689 E(ANGL)=371.722 | | E(DIHE)=4123.044 E(IMPR)=89.620 E(VDW )=1993.040 E(ELEC)=-33824.600 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=76.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-26367.074 grad(E)=0.650 E(BOND)=801.943 E(ANGL)=371.474 | | E(DIHE)=4122.995 E(IMPR)=89.713 E(VDW )=1995.289 E(ELEC)=-33826.796 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=76.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26367.091 grad(E)=0.568 E(BOND)=802.008 E(ANGL)=371.489 | | E(DIHE)=4122.999 E(IMPR)=89.620 E(VDW )=1995.024 E(ELEC)=-33826.541 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=76.317 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-26367.965 grad(E)=0.404 E(BOND)=801.406 E(ANGL)=371.392 | | E(DIHE)=4123.006 E(IMPR)=89.488 E(VDW )=1996.248 E(ELEC)=-33827.778 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=76.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-26368.292 grad(E)=0.575 E(BOND)=800.956 E(ANGL)=371.409 | | E(DIHE)=4123.022 E(IMPR)=89.604 E(VDW )=1997.596 E(ELEC)=-33829.118 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=76.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-26369.002 grad(E)=0.942 E(BOND)=800.950 E(ANGL)=371.839 | | E(DIHE)=4123.137 E(IMPR)=90.012 E(VDW )=2000.178 E(ELEC)=-33833.320 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=76.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-26369.144 grad(E)=0.648 E(BOND)=800.891 E(ANGL)=371.672 | | E(DIHE)=4123.102 E(IMPR)=89.660 E(VDW )=1999.423 E(ELEC)=-33832.103 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=76.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-26370.201 grad(E)=0.456 E(BOND)=800.937 E(ANGL)=371.710 | | E(DIHE)=4123.148 E(IMPR)=89.584 E(VDW )=2001.273 E(ELEC)=-33835.044 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=76.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-26370.266 grad(E)=0.565 E(BOND)=801.022 E(ANGL)=371.771 | | E(DIHE)=4123.164 E(IMPR)=89.696 E(VDW )=2001.861 E(ELEC)=-33835.968 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=76.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-26371.262 grad(E)=0.535 E(BOND)=800.868 E(ANGL)=371.437 | | E(DIHE)=4123.177 E(IMPR)=89.787 E(VDW )=2003.624 E(ELEC)=-33838.297 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=76.172 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-26371.293 grad(E)=0.636 E(BOND)=800.876 E(ANGL)=371.393 | | E(DIHE)=4123.181 E(IMPR)=89.909 E(VDW )=2003.999 E(ELEC)=-33838.785 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=76.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-26372.186 grad(E)=0.623 E(BOND)=800.887 E(ANGL)=370.905 | | E(DIHE)=4123.311 E(IMPR)=89.903 E(VDW )=2006.141 E(ELEC)=-33841.458 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=76.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26372.201 grad(E)=0.546 E(BOND)=800.862 E(ANGL)=370.945 | | E(DIHE)=4123.296 E(IMPR)=89.831 E(VDW )=2005.891 E(ELEC)=-33841.150 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=76.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-26373.134 grad(E)=0.396 E(BOND)=801.097 E(ANGL)=370.595 | | E(DIHE)=4123.288 E(IMPR)=89.636 E(VDW )=2007.307 E(ELEC)=-33843.213 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=76.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-26373.303 grad(E)=0.548 E(BOND)=801.373 E(ANGL)=370.448 | | E(DIHE)=4123.288 E(IMPR)=89.714 E(VDW )=2008.225 E(ELEC)=-33844.531 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=76.168 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-26374.194 grad(E)=0.735 E(BOND)=802.806 E(ANGL)=370.252 | | E(DIHE)=4123.177 E(IMPR)=90.057 E(VDW )=2010.447 E(ELEC)=-33849.129 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=76.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-26374.228 grad(E)=0.612 E(BOND)=802.537 E(ANGL)=370.258 | | E(DIHE)=4123.193 E(IMPR)=89.900 E(VDW )=2010.089 E(ELEC)=-33848.397 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=76.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-26375.032 grad(E)=0.643 E(BOND)=803.813 E(ANGL)=370.276 | | E(DIHE)=4123.231 E(IMPR)=90.009 E(VDW )=2011.813 E(ELEC)=-33852.335 | | E(HARM)=0.000 E(CDIH)=2.011 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26375.046 grad(E)=0.565 E(BOND)=803.644 E(ANGL)=370.261 | | E(DIHE)=4123.226 E(IMPR)=89.929 E(VDW )=2011.613 E(ELEC)=-33851.881 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=76.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-26375.866 grad(E)=0.496 E(BOND)=803.972 E(ANGL)=370.222 | | E(DIHE)=4123.250 E(IMPR)=89.708 E(VDW )=2012.858 E(ELEC)=-33854.007 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=76.141 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26375.892 grad(E)=0.589 E(BOND)=804.075 E(ANGL)=370.234 | | E(DIHE)=4123.256 E(IMPR)=89.749 E(VDW )=2013.125 E(ELEC)=-33854.457 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=76.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-26376.629 grad(E)=0.630 E(BOND)=803.855 E(ANGL)=370.034 | | E(DIHE)=4123.175 E(IMPR)=89.732 E(VDW )=2014.402 E(ELEC)=-33855.956 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=76.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26376.642 grad(E)=0.554 E(BOND)=803.862 E(ANGL)=370.045 | | E(DIHE)=4123.184 E(IMPR)=89.672 E(VDW )=2014.255 E(ELEC)=-33855.787 | | E(HARM)=0.000 E(CDIH)=1.978 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-26377.455 grad(E)=0.431 E(BOND)=803.366 E(ANGL)=369.837 | | E(DIHE)=4123.097 E(IMPR)=89.554 E(VDW )=2015.200 E(ELEC)=-33856.664 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=76.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-26377.499 grad(E)=0.533 E(BOND)=803.268 E(ANGL)=369.807 | | E(DIHE)=4123.074 E(IMPR)=89.627 E(VDW )=2015.481 E(ELEC)=-33856.918 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=76.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-26378.172 grad(E)=0.634 E(BOND)=803.136 E(ANGL)=370.096 | | E(DIHE)=4123.017 E(IMPR)=89.658 E(VDW )=2016.587 E(ELEC)=-33858.850 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=76.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-26378.187 grad(E)=0.550 E(BOND)=803.132 E(ANGL)=370.045 | | E(DIHE)=4123.024 E(IMPR)=89.591 E(VDW )=2016.445 E(ELEC)=-33858.605 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=76.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-26378.980 grad(E)=0.398 E(BOND)=802.889 E(ANGL)=370.285 | | E(DIHE)=4123.025 E(IMPR)=89.355 E(VDW )=2017.422 E(ELEC)=-33860.140 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=76.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26379.000 grad(E)=0.460 E(BOND)=802.877 E(ANGL)=370.349 | | E(DIHE)=4123.026 E(IMPR)=89.379 E(VDW )=2017.602 E(ELEC)=-33860.417 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=76.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-26379.747 grad(E)=0.357 E(BOND)=802.503 E(ANGL)=370.363 | | E(DIHE)=4123.005 E(IMPR)=89.235 E(VDW )=2018.319 E(ELEC)=-33861.380 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=76.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-26379.837 grad(E)=0.481 E(BOND)=802.404 E(ANGL)=370.422 | | E(DIHE)=4122.997 E(IMPR)=89.287 E(VDW )=2018.672 E(ELEC)=-33861.845 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=76.253 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-26380.407 grad(E)=0.716 E(BOND)=801.860 E(ANGL)=370.209 | | E(DIHE)=4122.807 E(IMPR)=89.468 E(VDW )=2019.621 E(ELEC)=-33862.580 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=76.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-26380.472 grad(E)=0.530 E(BOND)=801.954 E(ANGL)=370.235 | | E(DIHE)=4122.852 E(IMPR)=89.292 E(VDW )=2019.389 E(ELEC)=-33862.404 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=76.243 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-26381.179 grad(E)=0.457 E(BOND)=801.673 E(ANGL)=369.897 | | E(DIHE)=4122.704 E(IMPR)=89.389 E(VDW )=2020.016 E(ELEC)=-33863.027 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=76.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-26381.188 grad(E)=0.511 E(BOND)=801.655 E(ANGL)=369.866 | | E(DIHE)=4122.685 E(IMPR)=89.449 E(VDW )=2020.098 E(ELEC)=-33863.107 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=76.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-26381.849 grad(E)=0.558 E(BOND)=801.978 E(ANGL)=369.887 | | E(DIHE)=4122.650 E(IMPR)=89.412 E(VDW )=2020.768 E(ELEC)=-33864.694 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=76.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-26381.849 grad(E)=0.555 E(BOND)=801.976 E(ANGL)=369.887 | | E(DIHE)=4122.650 E(IMPR)=89.409 E(VDW )=2020.764 E(ELEC)=-33864.686 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=76.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-26382.526 grad(E)=0.486 E(BOND)=802.749 E(ANGL)=370.168 | | E(DIHE)=4122.554 E(IMPR)=89.317 E(VDW )=2021.473 E(ELEC)=-33866.960 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=76.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-26382.527 grad(E)=0.499 E(BOND)=802.772 E(ANGL)=370.178 | | E(DIHE)=4122.552 E(IMPR)=89.325 E(VDW )=2021.491 E(ELEC)=-33867.018 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=76.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-26383.226 grad(E)=0.400 E(BOND)=803.392 E(ANGL)=370.216 | | E(DIHE)=4122.468 E(IMPR)=89.338 E(VDW )=2022.041 E(ELEC)=-33868.878 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=76.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-26383.284 grad(E)=0.519 E(BOND)=803.683 E(ANGL)=370.263 | | E(DIHE)=4122.438 E(IMPR)=89.454 E(VDW )=2022.255 E(ELEC)=-33869.586 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=76.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-26383.714 grad(E)=0.724 E(BOND)=804.216 E(ANGL)=370.071 | | E(DIHE)=4122.525 E(IMPR)=89.512 E(VDW )=2023.021 E(ELEC)=-33871.270 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=76.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-26383.812 grad(E)=0.481 E(BOND)=804.018 E(ANGL)=370.106 | | E(DIHE)=4122.498 E(IMPR)=89.335 E(VDW )=2022.787 E(ELEC)=-33870.765 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=76.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-26384.454 grad(E)=0.322 E(BOND)=803.997 E(ANGL)=369.819 | | E(DIHE)=4122.464 E(IMPR)=89.153 E(VDW )=2023.223 E(ELEC)=-33871.309 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=76.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-26384.587 grad(E)=0.431 E(BOND)=804.088 E(ANGL)=369.676 | | E(DIHE)=4122.443 E(IMPR)=89.159 E(VDW )=2023.539 E(ELEC)=-33871.691 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=76.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-26385.298 grad(E)=0.428 E(BOND)=804.083 E(ANGL)=369.586 | | E(DIHE)=4122.370 E(IMPR)=89.124 E(VDW )=2024.075 E(ELEC)=-33872.773 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=76.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-26385.313 grad(E)=0.494 E(BOND)=804.111 E(ANGL)=369.590 | | E(DIHE)=4122.360 E(IMPR)=89.168 E(VDW )=2024.166 E(ELEC)=-33872.953 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=76.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-26385.863 grad(E)=0.595 E(BOND)=804.188 E(ANGL)=369.676 | | E(DIHE)=4122.514 E(IMPR)=89.133 E(VDW )=2024.637 E(ELEC)=-33874.319 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=76.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-26385.897 grad(E)=0.469 E(BOND)=804.145 E(ANGL)=369.641 | | E(DIHE)=4122.483 E(IMPR)=89.050 E(VDW )=2024.543 E(ELEC)=-33874.055 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=76.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-26386.515 grad(E)=0.405 E(BOND)=804.026 E(ANGL)=369.736 | | E(DIHE)=4122.561 E(IMPR)=88.943 E(VDW )=2024.776 E(ELEC)=-33874.876 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=76.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-26386.535 grad(E)=0.482 E(BOND)=804.030 E(ANGL)=369.775 | | E(DIHE)=4122.580 E(IMPR)=88.980 E(VDW )=2024.829 E(ELEC)=-33875.053 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=76.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-26386.964 grad(E)=0.661 E(BOND)=803.490 E(ANGL)=369.821 | | E(DIHE)=4122.534 E(IMPR)=89.128 E(VDW )=2024.981 E(ELEC)=-33875.263 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=76.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-26387.016 grad(E)=0.483 E(BOND)=803.595 E(ANGL)=369.791 | | E(DIHE)=4122.545 E(IMPR)=88.986 E(VDW )=2024.941 E(ELEC)=-33875.213 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=76.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-26387.567 grad(E)=0.368 E(BOND)=802.794 E(ANGL)=369.592 | | E(DIHE)=4122.486 E(IMPR)=88.953 E(VDW )=2025.115 E(ELEC)=-33874.859 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=76.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-26387.579 grad(E)=0.423 E(BOND)=802.675 E(ANGL)=369.569 | | E(DIHE)=4122.478 E(IMPR)=88.995 E(VDW )=2025.147 E(ELEC)=-33874.796 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=76.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-26388.145 grad(E)=0.348 E(BOND)=802.175 E(ANGL)=369.356 | | E(DIHE)=4122.491 E(IMPR)=89.083 E(VDW )=2025.329 E(ELEC)=-33874.931 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=76.417 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-26388.207 grad(E)=0.468 E(BOND)=802.001 E(ANGL)=369.296 | | E(DIHE)=4122.500 E(IMPR)=89.217 E(VDW )=2025.416 E(ELEC)=-33874.991 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=76.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-26388.597 grad(E)=0.659 E(BOND)=801.911 E(ANGL)=369.211 | | E(DIHE)=4122.520 E(IMPR)=89.414 E(VDW )=2025.868 E(ELEC)=-33875.852 | | E(HARM)=0.000 E(CDIH)=1.952 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-26388.663 grad(E)=0.460 E(BOND)=801.909 E(ANGL)=369.215 | | E(DIHE)=4122.513 E(IMPR)=89.238 E(VDW )=2025.742 E(ELEC)=-33875.617 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=76.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-26389.262 grad(E)=0.292 E(BOND)=802.289 E(ANGL)=369.277 | | E(DIHE)=4122.422 E(IMPR)=89.128 E(VDW )=2026.103 E(ELEC)=-33876.802 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=76.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-26389.360 grad(E)=0.376 E(BOND)=802.607 E(ANGL)=369.369 | | E(DIHE)=4122.371 E(IMPR)=89.158 E(VDW )=2026.324 E(ELEC)=-33877.505 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=76.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-26389.895 grad(E)=0.416 E(BOND)=802.840 E(ANGL)=369.044 | | E(DIHE)=4122.365 E(IMPR)=89.088 E(VDW )=2026.669 E(ELEC)=-33878.244 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=76.418 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-26389.906 grad(E)=0.482 E(BOND)=802.899 E(ANGL)=369.002 | | E(DIHE)=4122.365 E(IMPR)=89.119 E(VDW )=2026.728 E(ELEC)=-33878.368 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=76.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-26390.393 grad(E)=0.434 E(BOND)=803.189 E(ANGL)=368.468 | | E(DIHE)=4122.385 E(IMPR)=89.138 E(VDW )=2027.106 E(ELEC)=-33879.044 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=76.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-26390.398 grad(E)=0.388 E(BOND)=803.148 E(ANGL)=368.513 | | E(DIHE)=4122.382 E(IMPR)=89.103 E(VDW )=2027.068 E(ELEC)=-33878.978 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=76.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-26390.856 grad(E)=0.298 E(BOND)=803.372 E(ANGL)=368.404 | | E(DIHE)=4122.422 E(IMPR)=88.989 E(VDW )=2027.305 E(ELEC)=-33879.689 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=76.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-26390.968 grad(E)=0.437 E(BOND)=803.626 E(ANGL)=368.364 | | E(DIHE)=4122.456 E(IMPR)=89.016 E(VDW )=2027.499 E(ELEC)=-33880.252 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=76.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-26391.279 grad(E)=0.632 E(BOND)=804.323 E(ANGL)=368.477 | | E(DIHE)=4122.335 E(IMPR)=89.327 E(VDW )=2027.848 E(ELEC)=-33881.900 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=76.419 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-26391.359 grad(E)=0.413 E(BOND)=804.075 E(ANGL)=368.422 | | E(DIHE)=4122.372 E(IMPR)=89.109 E(VDW )=2027.737 E(ELEC)=-33881.388 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=76.419 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-26391.830 grad(E)=0.301 E(BOND)=804.372 E(ANGL)=368.570 | | E(DIHE)=4122.336 E(IMPR)=89.086 E(VDW )=2027.919 E(ELEC)=-33882.434 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=76.417 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-26391.893 grad(E)=0.404 E(BOND)=804.577 E(ANGL)=368.679 | | E(DIHE)=4122.319 E(IMPR)=89.170 E(VDW )=2028.019 E(ELEC)=-33882.984 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=76.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-26392.319 grad(E)=0.538 E(BOND)=804.470 E(ANGL)=368.566 | | E(DIHE)=4122.337 E(IMPR)=89.338 E(VDW )=2028.212 E(ELEC)=-33883.526 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=76.356 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-26392.332 grad(E)=0.456 E(BOND)=804.469 E(ANGL)=368.572 | | E(DIHE)=4122.334 E(IMPR)=89.268 E(VDW )=2028.182 E(ELEC)=-33883.448 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=76.365 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.350 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.220 E(NOE)= 2.427 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.064 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.224 E(NOE)= 2.518 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.717 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.217 E(NOE)= 2.362 ========== spectrum 1 restraint 1659 ========== set-i-atoms 24 PRO HG1 set-j-atoms 385 VAL HB R= 4.599 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.289 E(NOE)= 4.171 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.359 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.229 E(NOE)= 2.626 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 5 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 5 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.350 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.220 E(NOE)= 2.427 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.064 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.224 E(NOE)= 2.518 ========== spectrum 1 restraint 490 ========== set-i-atoms 41 PRO HD2 set-j-atoms 350 LEU HG R= 4.563 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.103 E(NOE)= 0.525 ========== spectrum 1 restraint 506 ========== set-i-atoms 42 GLU HA set-j-atoms 42 GLU HG1 R= 4.188 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 651 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 81 ALA HN R= 5.653 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.173 E(NOE)= 1.493 ========== spectrum 1 restraint 658 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 71 GLN HN R= 5.610 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.622 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 829 ========== set-i-atoms 79 GLU HG2 set-j-atoms 328 LEU HD21 328 LEU HD22 328 LEU HD23 R= 5.609 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 885 ========== set-i-atoms 85 VAL HB set-j-atoms 86 ASP HN R= 4.041 NOE= 0.00 (- 0.00/+ 3.88) Delta= -0.161 E(NOE)= 1.301 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.219 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.159 E(NOE)= 1.262 ========== spectrum 1 restraint 1024 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD1 R= 4.444 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.134 E(NOE)= 0.895 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.366 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.717 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.217 E(NOE)= 2.362 ========== spectrum 1 restraint 1453 ========== set-i-atoms 80 GLU HN set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 5.620 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.150 E(NOE)= 1.125 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.372 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.142 E(NOE)= 1.009 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.667 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.167 E(NOE)= 1.396 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.478 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.138 E(NOE)= 0.958 ========== spectrum 1 restraint 1613 ========== set-i-atoms 17 HIS HD2 set-j-atoms 19 GLU HB2 R= 5.276 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.116 E(NOE)= 0.669 ========== 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= 3.698 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.188 E(NOE)= 1.761 ========== spectrum 1 restraint 1649 ========== set-i-atoms 28 LEU HD11 28 LEU HD12 28 LEU HD13 set-j-atoms 358 PHE HB2 R= 4.956 NOE= 0.00 (- 0.00/+ 4.83) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 1659 ========== set-i-atoms 24 PRO HG1 set-j-atoms 385 VAL HB R= 4.599 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.289 E(NOE)= 4.171 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.035 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.195 E(NOE)= 1.902 ========== spectrum 1 restraint 2028 ========== set-i-atoms 327 ALA HA set-j-atoms 330 GLN HG1 R= 4.965 NOE= 0.00 (- 0.00/+ 4.81) Delta= -0.155 E(NOE)= 1.202 ========== spectrum 1 restraint 2062 ========== set-i-atoms 330 GLN HA set-j-atoms 333 GLU HG1 R= 5.244 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 2296 ========== set-i-atoms 359 LEU HD21 359 LEU HD22 359 LEU HD23 set-j-atoms 381 ALA HN R= 5.600 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.617 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 2466 ========== set-i-atoms 28 LEU HD21 28 LEU HD22 28 LEU HD23 set-j-atoms 379 GLU HG2 R= 5.655 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 2585 ========== set-i-atoms 363 PRO HD1 set-j-atoms 366 ILE HG12 R= 5.611 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.185 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.125 E(NOE)= 0.782 ========== 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= 4.699 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.189 E(NOE)= 1.785 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.368 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.148 E(NOE)= 1.097 ========== spectrum 1 restraint 2808 ========== set-i-atoms 373 GLN HA set-j-atoms 373 GLN HE22 R= 5.602 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 2908 ========== set-i-atoms 385 VAL HB set-j-atoms 386 ASP HN R= 3.984 NOE= 0.00 (- 0.00/+ 3.88) Delta= -0.104 E(NOE)= 0.540 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.660 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.160 E(NOE)= 1.277 ========== spectrum 1 restraint 3077 ========== set-i-atoms 380 GLU HN set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 5.625 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.362 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.663 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.163 E(NOE)= 1.335 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.359 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.229 E(NOE)= 2.626 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.452 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 3259 ========== set-i-atoms 317 HIS HD2 set-j-atoms 319 GLU HB2 R= 5.290 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 3263 ========== set-i-atoms 25 GLN HB1 25 GLN HB2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.666 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.156 E(NOE)= 1.219 ========== spectrum 1 restraint 3299 ========== set-i-atoms 62 LEU HB2 set-j-atoms 318 TYR HD1 318 TYR HD2 R= 4.902 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 3317 ========== set-i-atoms 85 VAL HB set-j-atoms 324 PRO HG1 R= 4.495 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.185 E(NOE)= 1.717 ========== spectrum 1 restraint 3822 ========== set-i-atoms 324 PRO HD1 set-j-atoms 325 GLN HE21 325 GLN HE22 R= 5.463 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.123 E(NOE)= 0.757 ========== spectrum 1 restraint 4008 ========== set-i-atoms 362 LEU HG set-j-atoms 385 VAL HG11 385 VAL HG12 385 VAL HG13 385 VAL HG21 385 VAL HG22 385 VAL HG23 R= 3.857 NOE= 0.00 (- 0.00/+ 3.72) Delta= -0.137 E(NOE)= 0.942 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 45 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 45 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 45.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.193882E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.346 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.346006 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 317 CA | 317 CB ) 1.586 1.530 0.056 0.786 250.000 ( 385 CB | 385 CG1 ) 1.463 1.521 -0.058 0.834 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177539E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 112.382 120.002 -7.619 0.884 50.000 ( 11 HN | 11 N | 11 CA ) 112.982 119.237 -6.255 0.596 50.000 ( 11 CB | 11 CG | 11 HG ) 100.722 109.249 -8.527 1.107 50.000 ( 12 HH11| 12 NH1 | 12 HH12) 114.725 120.002 -5.276 0.424 50.000 ( 14 CD | 14 NE | 14 HE ) 111.485 118.099 -6.614 0.666 50.000 ( 39 CG | 39 CD1 | 39 HD12) 103.955 109.473 -5.517 0.464 50.000 ( 53 CB | 53 CA | 53 C ) 115.581 110.109 5.472 2.280 250.000 ( 55 CA | 55 CB | 55 HB1 ) 102.650 109.283 -6.634 0.670 50.000 ( 62 CA | 62 CB | 62 HB2 ) 103.415 109.283 -5.868 0.524 50.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.453 120.002 -5.548 0.469 50.000 ( 89 CZ | 89 NH2 | 89 HH21) 126.251 119.999 6.252 0.595 50.000 ( 89 HH21| 89 NH2 | 89 HH22) 112.519 120.002 -7.482 0.853 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.876 120.002 -5.126 0.400 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 113.246 120.002 -6.756 0.695 50.000 ( 311 HN | 311 N | 311 CA ) 113.683 119.237 -5.554 0.470 50.000 ( 311 CB | 311 CG | 311 HG ) 101.279 109.249 -7.970 0.967 50.000 ( 312 HH11| 312 NH1 | 312 HH12) 114.925 120.002 -5.076 0.392 50.000 ( 336 HH11| 336 NH1 | 336 HH12) 114.965 120.002 -5.036 0.386 50.000 ( 344 HH21| 344 NH2 | 344 HH22) 114.686 120.002 -5.316 0.430 50.000 ( 349 CG | 349 SD | 349 CE ) 95.590 100.899 -5.308 2.146 250.000 ( 353 CB | 353 CA | 353 C ) 115.852 110.109 5.743 2.512 250.000 ( 355 CA | 355 CB | 355 HB1 ) 102.649 109.283 -6.634 0.670 50.000 ( 369 HH21| 369 NH2 | 369 HH22) 114.492 120.002 -5.510 0.462 50.000 ( 371 CB | 371 CG | 371 CD ) 117.896 112.594 5.301 2.140 250.000 ( 374 N | 374 CA | 374 HA ) 102.889 108.051 -5.161 0.406 50.000 ( 374 CD | 374 NE | 374 HE ) 112.355 118.099 -5.744 0.503 50.000 ( 374 HH21| 374 NH2 | 374 HH22) 114.598 120.002 -5.403 0.445 50.000 ( 385 HB | 385 CB | 385 CG1 ) 99.387 108.128 -8.741 1.164 50.000 ( 389 HH11| 389 NH1 | 389 HH12) 114.675 120.002 -5.326 0.432 50.000 ( 389 HH21| 389 NH2 | 389 HH22) 114.884 120.002 -5.118 0.399 50.000 ( 390 C | 391 N | 391 CA ) 128.984 121.654 7.330 4.092 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 31 RMS deviation= 1.159 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.15931 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 31.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 172.553 180.000 7.447 1.689 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.482 180.000 5.518 0.928 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 171.811 180.000 8.189 2.043 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.738 180.000 6.262 1.194 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.977 180.000 5.023 0.769 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 173.669 180.000 6.331 1.221 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) 174.960 180.000 5.040 0.774 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 172.832 180.000 7.168 1.565 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -170.622 180.000 -9.378 2.679 100.000 0 ( 303 CA | 303 C | 304 N | 304 CA ) 174.096 180.000 5.904 1.062 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 172.671 180.000 7.329 1.636 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 173.085 180.000 6.915 1.457 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 171.489 180.000 8.511 2.207 100.000 0 ( 361 CA | 361 C | 362 N | 362 CA ) 174.893 180.000 5.107 0.794 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -172.527 180.000 -7.473 1.701 100.000 0 ( 388 CA | 388 C | 389 N | 389 CA ) 173.342 180.000 6.658 1.350 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.131 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13110 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7450 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7450 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 355041 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6757.698 grad(E)=3.018 E(BOND)=70.120 E(ANGL)=310.409 | | E(DIHE)=824.467 E(IMPR)=89.268 E(VDW )=-791.889 E(ELEC)=-7338.364 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=76.365 | | 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 | ------------------------------------------------------------------------------- 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 7450 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_15.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= 7450 current= 0 HEAP: maximum use= 2970551 current use= 822672 X-PLOR: total CPU time= 1546.6500 s X-PLOR: entry time at 16:23:45 21-Dec-05 X-PLOR: exit time at 16:49:33 21-Dec-05