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 16:20:38 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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_2.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5192.45 COOR>REMARK E-NOE_restraints: 172.917 COOR>REMARK E-CDIH_restraints: 6.22948 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.917494E-02 COOR>REMARK RMS-CDIH_restraints: 0.622345 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 9 64 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:11:01 created by user: COOR>ATOM 1 HA1 GLY 1 2.724 -1.242 0.257 1.00 38.06 COOR>ATOM 2 HA2 GLY 1 2.776 -0.279 -1.212 1.00 38.06 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 19:28:14 $ X-PLOR>!$RCSfile: waterrefine2.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.776000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.941000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.777000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.470000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.254000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.010000 X-PLOR>evaluate ($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= 2944(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 5386(MAXT= 36000) NGRP= 191(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3405(MAXB= 36000) NTHETA= 5602(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 3011(MAXB= 36000) NTHETA= 5405(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3443(MAXB= 36000) NTHETA= 5621(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 5466(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3832(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 5682(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3223(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 5479(MAXT= 36000) NGRP= 284(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3871(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 5695(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3268(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 299(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3916(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 5710(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 3275(MAXB= 36000) NTHETA= 5537(MAXT= 36000) NGRP= 342(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4045(MAXA= 36000) NBOND= 3707(MAXB= 36000) NTHETA= 5753(MAXT= 36000) NGRP= 558(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 5575(MAXT= 36000) NGRP= 380(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4159(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 5791(MAXT= 36000) NGRP= 596(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3583(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 5599(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4231(MAXA= 36000) NBOND= 3831(MAXB= 36000) NTHETA= 5815(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3688(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 5634(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 5850(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3688(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 5634(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 5850(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 5892(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4012(MAXA= 36000) NBOND= 3685(MAXB= 36000) NTHETA= 5742(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4660(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 5958(MAXT= 36000) NGRP= 763(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4186(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 5800(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4834(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 6016(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4270(MAXA= 36000) NBOND= 3857(MAXB= 36000) NTHETA= 5828(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4918(MAXA= 36000) NBOND= 4289(MAXB= 36000) NTHETA= 6044(MAXT= 36000) NGRP= 849(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4477(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 5897(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5125(MAXA= 36000) NBOND= 4427(MAXB= 36000) NTHETA= 6113(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 4091(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5269(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 6161(MAXT= 36000) NGRP= 966(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4774(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 5996(MAXT= 36000) NGRP= 801(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5422(MAXA= 36000) NBOND= 4625(MAXB= 36000) NTHETA= 6212(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4900(MAXA= 36000) NBOND= 4277(MAXB= 36000) NTHETA= 6038(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5548(MAXA= 36000) NBOND= 4709(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4900(MAXA= 36000) NBOND= 4277(MAXB= 36000) NTHETA= 6038(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5548(MAXA= 36000) NBOND= 4709(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4945(MAXA= 36000) NBOND= 4307(MAXB= 36000) NTHETA= 6053(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5593(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 6269(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4990(MAXA= 36000) NBOND= 4337(MAXB= 36000) NTHETA= 6068(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5638(MAXA= 36000) NBOND= 4769(MAXB= 36000) NTHETA= 6284(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4990(MAXA= 36000) NBOND= 4337(MAXB= 36000) NTHETA= 6068(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5638(MAXA= 36000) NBOND= 4769(MAXB= 36000) NTHETA= 6284(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4990(MAXA= 36000) NBOND= 4337(MAXB= 36000) NTHETA= 6068(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5638(MAXA= 36000) NBOND= 4769(MAXB= 36000) NTHETA= 6284(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5164(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 6126(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 6342(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5338(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 6184(MAXT= 36000) NGRP= 989(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5986(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 6400(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4583(MAXB= 36000) NTHETA= 6191(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6007(MAXA= 36000) NBOND= 5015(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1212(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5440(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 6218(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6088(MAXA= 36000) NBOND= 5069(MAXB= 36000) NTHETA= 6434(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5686(MAXA= 36000) NBOND= 4801(MAXB= 36000) NTHETA= 6300(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6334(MAXA= 36000) NBOND= 5233(MAXB= 36000) NTHETA= 6516(MAXT= 36000) NGRP= 1321(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5752(MAXA= 36000) NBOND= 4845(MAXB= 36000) NTHETA= 6322(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6400(MAXA= 36000) NBOND= 5277(MAXB= 36000) NTHETA= 6538(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5872(MAXA= 36000) NBOND= 4925(MAXB= 36000) NTHETA= 6362(MAXT= 36000) NGRP= 1167(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6520(MAXA= 36000) NBOND= 5357(MAXB= 36000) NTHETA= 6578(MAXT= 36000) NGRP= 1383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4999(MAXB= 36000) NTHETA= 6399(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5431(MAXB= 36000) NTHETA= 6615(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6163(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 6459(MAXT= 36000) NGRP= 1264(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6811(MAXA= 36000) NBOND= 5551(MAXB= 36000) NTHETA= 6675(MAXT= 36000) NGRP= 1480(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6283(MAXA= 36000) NBOND= 5199(MAXB= 36000) NTHETA= 6499(MAXT= 36000) NGRP= 1304(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6931(MAXA= 36000) NBOND= 5631(MAXB= 36000) NTHETA= 6715(MAXT= 36000) NGRP= 1520(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6421(MAXA= 36000) NBOND= 5291(MAXB= 36000) NTHETA= 6545(MAXT= 36000) NGRP= 1350(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7069(MAXA= 36000) NBOND= 5723(MAXB= 36000) NTHETA= 6761(MAXT= 36000) NGRP= 1566(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6421(MAXA= 36000) NBOND= 5291(MAXB= 36000) NTHETA= 6545(MAXT= 36000) NGRP= 1350(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7069(MAXA= 36000) NBOND= 5723(MAXB= 36000) NTHETA= 6761(MAXT= 36000) NGRP= 1566(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6460(MAXA= 36000) NBOND= 5317(MAXB= 36000) NTHETA= 6558(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7108(MAXA= 36000) NBOND= 5749(MAXB= 36000) NTHETA= 6774(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5385(MAXB= 36000) NTHETA= 6592(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5385(MAXB= 36000) NTHETA= 6592(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5385(MAXB= 36000) NTHETA= 6592(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6595(MAXA= 36000) NBOND= 5407(MAXB= 36000) NTHETA= 6603(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7243(MAXA= 36000) NBOND= 5839(MAXB= 36000) NTHETA= 6819(MAXT= 36000) NGRP= 1624(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6724(MAXA= 36000) NBOND= 5493(MAXB= 36000) NTHETA= 6646(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7372(MAXA= 36000) NBOND= 5925(MAXB= 36000) NTHETA= 6862(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5495(MAXB= 36000) NTHETA= 6647(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7375(MAXA= 36000) NBOND= 5927(MAXB= 36000) NTHETA= 6863(MAXT= 36000) NGRP= 1668(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5495(MAXB= 36000) NTHETA= 6647(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7375(MAXA= 36000) NBOND= 5927(MAXB= 36000) NTHETA= 6863(MAXT= 36000) NGRP= 1668(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6781(MAXA= 36000) NBOND= 5531(MAXB= 36000) NTHETA= 6665(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7429(MAXA= 36000) NBOND= 5963(MAXB= 36000) NTHETA= 6881(MAXT= 36000) NGRP= 1686(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6961(MAXA= 36000) NBOND= 5651(MAXB= 36000) NTHETA= 6725(MAXT= 36000) NGRP= 1530(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7609(MAXA= 36000) NBOND= 6083(MAXB= 36000) NTHETA= 6941(MAXT= 36000) NGRP= 1746(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6970(MAXA= 36000) NBOND= 5657(MAXB= 36000) NTHETA= 6728(MAXT= 36000) NGRP= 1533(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7618(MAXA= 36000) NBOND= 6089(MAXB= 36000) NTHETA= 6944(MAXT= 36000) NGRP= 1749(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6970(MAXA= 36000) NBOND= 5657(MAXB= 36000) NTHETA= 6728(MAXT= 36000) NGRP= 1533(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7618(MAXA= 36000) NBOND= 6089(MAXB= 36000) NTHETA= 6944(MAXT= 36000) NGRP= 1749(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7024(MAXA= 36000) NBOND= 5693(MAXB= 36000) NTHETA= 6746(MAXT= 36000) NGRP= 1551(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7672(MAXA= 36000) NBOND= 6125(MAXB= 36000) NTHETA= 6962(MAXT= 36000) NGRP= 1767(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7189(MAXA= 36000) NBOND= 5803(MAXB= 36000) NTHETA= 6801(MAXT= 36000) NGRP= 1606(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7837(MAXA= 36000) NBOND= 6235(MAXB= 36000) NTHETA= 7017(MAXT= 36000) NGRP= 1822(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7189(MAXA= 36000) NBOND= 5803(MAXB= 36000) NTHETA= 6801(MAXT= 36000) NGRP= 1606(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7837(MAXA= 36000) NBOND= 6235(MAXB= 36000) NTHETA= 7017(MAXT= 36000) NGRP= 1822(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7189(MAXA= 36000) NBOND= 5803(MAXB= 36000) NTHETA= 6801(MAXT= 36000) NGRP= 1606(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7837(MAXA= 36000) NBOND= 6235(MAXB= 36000) NTHETA= 7017(MAXT= 36000) NGRP= 1822(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7198(MAXA= 36000) NBOND= 5809(MAXB= 36000) NTHETA= 6804(MAXT= 36000) NGRP= 1609(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7846(MAXA= 36000) NBOND= 6241(MAXB= 36000) NTHETA= 7020(MAXT= 36000) NGRP= 1825(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7264(MAXA= 36000) NBOND= 5853(MAXB= 36000) NTHETA= 6826(MAXT= 36000) NGRP= 1631(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7912(MAXA= 36000) NBOND= 6285(MAXB= 36000) NTHETA= 7042(MAXT= 36000) NGRP= 1847(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7264(MAXA= 36000) NBOND= 5853(MAXB= 36000) NTHETA= 6826(MAXT= 36000) NGRP= 1631(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= 7264(MAXA= 36000) NBOND= 5853(MAXB= 36000) NTHETA= 6826(MAXT= 36000) NGRP= 1631(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 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 3 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 6 atoms have been selected out of 7264 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 7264 SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7264 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 7264 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7264 %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 7264 %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 7264 %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 7264 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 7264 %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 7264 %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 7264 %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 7264 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7264 %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 7264 %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 7264 %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 7264 %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 7264 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7264 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7264 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7264 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4323 atoms have been selected out of 7264 SELRPN: 4323 atoms have been selected out of 7264 SELRPN: 4323 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7264 SELRPN: 2941 atoms have been selected out of 7264 SELRPN: 2941 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12969 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20788 exclusions, 7575 interactions(1-4) and 13213 GB exclusions NBONDS: found 775020 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14950.626 grad(E)=10.100 E(BOND)=2.969 E(ANGL)=6.703 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=935.473 E(ELEC)=-17232.590 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15041.393 grad(E)=8.771 E(BOND)=6.629 E(ANGL)=12.198 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=927.342 E(ELEC)=-17324.381 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15222.670 grad(E)=7.727 E(BOND)=113.052 E(ANGL)=168.114 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=892.874 E(ELEC)=-17733.530 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15419.548 grad(E)=6.250 E(BOND)=258.169 E(ANGL)=77.843 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=867.771 E(ELEC)=-17960.150 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15511.492 grad(E)=6.663 E(BOND)=547.340 E(ANGL)=18.214 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=838.491 E(ELEC)=-18252.356 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15785.155 grad(E)=6.130 E(BOND)=599.045 E(ANGL)=21.523 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=841.925 E(ELEC)=-18584.467 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-15953.558 grad(E)=8.382 E(BOND)=950.609 E(ANGL)=47.107 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=863.972 E(ELEC)=-19152.066 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-16387.460 grad(E)=11.282 E(BOND)=797.596 E(ANGL)=116.936 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=918.367 E(ELEC)=-19557.178 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16387.847 grad(E)=11.017 E(BOND)=797.416 E(ANGL)=107.684 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=915.868 E(ELEC)=-19545.634 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16872.542 grad(E)=8.804 E(BOND)=748.629 E(ANGL)=93.853 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=962.577 E(ELEC)=-20014.421 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16872.572 grad(E)=8.849 E(BOND)=749.528 E(ANGL)=95.873 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=963.211 E(ELEC)=-20018.003 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17050.493 grad(E)=7.497 E(BOND)=446.182 E(ANGL)=72.968 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=950.319 E(ELEC)=-19856.781 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17066.697 grad(E)=6.138 E(BOND)=495.380 E(ANGL)=41.706 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=952.611 E(ELEC)=-19893.214 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17144.246 grad(E)=5.442 E(BOND)=393.199 E(ANGL)=22.400 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=950.926 E(ELEC)=-19847.590 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17166.406 grad(E)=6.023 E(BOND)=326.152 E(ANGL)=27.649 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=949.921 E(ELEC)=-19806.948 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17233.803 grad(E)=6.489 E(BOND)=241.581 E(ANGL)=121.766 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=935.698 E(ELEC)=-19869.667 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17238.819 grad(E)=5.846 E(BOND)=255.356 E(ANGL)=87.321 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=938.309 E(ELEC)=-19856.624 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17339.322 grad(E)=5.632 E(BOND)=208.711 E(ANGL)=84.092 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=934.375 E(ELEC)=-19903.319 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-17456.444 grad(E)=7.132 E(BOND)=212.400 E(ANGL)=88.085 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=936.853 E(ELEC)=-20030.600 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17713.249 grad(E)=7.524 E(BOND)=362.641 E(ANGL)=58.556 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=918.679 E(ELEC)=-20389.944 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17720.986 grad(E)=8.234 E(BOND)=414.426 E(ANGL)=73.639 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=919.027 E(ELEC)=-20464.898 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | 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 775233 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17818.573 grad(E)=7.840 E(BOND)=828.512 E(ANGL)=78.373 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=893.658 E(ELEC)=-20955.934 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17883.871 grad(E)=5.597 E(BOND)=620.199 E(ANGL)=26.449 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=899.309 E(ELEC)=-20766.647 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17935.035 grad(E)=5.255 E(BOND)=543.701 E(ANGL)=24.044 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=895.660 E(ELEC)=-20735.261 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-17969.317 grad(E)=5.896 E(BOND)=454.339 E(ANGL)=31.192 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=890.209 E(ELEC)=-20681.877 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-18031.095 grad(E)=6.754 E(BOND)=386.217 E(ANGL)=83.922 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=903.541 E(ELEC)=-20741.594 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-18037.016 grad(E)=5.967 E(BOND)=397.416 E(ANGL)=56.796 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=899.998 E(ELEC)=-20728.045 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-18120.645 grad(E)=6.095 E(BOND)=372.382 E(ANGL)=76.839 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=927.521 E(ELEC)=-20834.207 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18131.441 grad(E)=6.725 E(BOND)=379.564 E(ANGL)=98.328 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=946.310 E(ELEC)=-20892.463 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-18204.635 grad(E)=5.952 E(BOND)=340.913 E(ANGL)=40.799 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=966.552 E(ELEC)=-20889.718 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-18207.454 grad(E)=5.534 E(BOND)=344.647 E(ANGL)=38.316 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=962.899 E(ELEC)=-20890.136 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18259.736 grad(E)=5.262 E(BOND)=351.511 E(ANGL)=32.332 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=969.462 E(ELEC)=-20949.860 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-18345.051 grad(E)=6.568 E(BOND)=451.965 E(ANGL)=57.967 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1005.926 E(ELEC)=-21197.730 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-18400.872 grad(E)=7.774 E(BOND)=672.112 E(ANGL)=90.055 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1052.961 E(ELEC)=-21552.819 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-18435.080 grad(E)=5.988 E(BOND)=564.566 E(ANGL)=48.636 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1030.631 E(ELEC)=-21415.733 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-18537.029 grad(E)=5.439 E(BOND)=476.885 E(ANGL)=32.258 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1047.110 E(ELEC)=-21430.102 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-18584.310 grad(E)=6.321 E(BOND)=417.493 E(ANGL)=36.548 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1072.155 E(ELEC)=-21447.326 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | 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 775698 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-18559.009 grad(E)=9.257 E(BOND)=450.878 E(ANGL)=177.842 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1129.775 E(ELEC)=-21654.323 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-18659.235 grad(E)=5.678 E(BOND)=405.774 E(ANGL)=50.313 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1098.117 E(ELEC)=-21550.259 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-18714.993 grad(E)=5.220 E(BOND)=341.108 E(ANGL)=50.080 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1088.916 E(ELEC)=-21531.916 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | 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 | ------------------------------------------------------------------------------- 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 7264 X-PLOR> vector do (refx=x) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refy=y) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refz=z) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2918 atoms have been selected out of 7264 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7264 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7264 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7264 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7264 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7264 SELRPN: 0 atoms have been selected out of 7264 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21792 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20788 exclusions, 7575 interactions(1-4) and 13213 GB exclusions NBONDS: found 775615 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 =-18714.993 grad(E)=5.220 E(BOND)=341.108 E(ANGL)=50.080 | | E(DIHE)=1157.655 E(IMPR)=0.018 E(VDW )=1088.916 E(ELEC)=-21531.916 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=172.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18724.805 grad(E)=5.028 E(BOND)=340.886 E(ANGL)=49.428 | | E(DIHE)=1157.427 E(IMPR)=0.019 E(VDW )=1085.448 E(ELEC)=-21535.805 | | E(HARM)=0.001 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=171.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-18796.228 grad(E)=3.840 E(BOND)=351.279 E(ANGL)=46.576 | | E(DIHE)=1155.378 E(IMPR)=0.113 E(VDW )=1054.783 E(ELEC)=-21570.774 | | E(HARM)=0.117 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=162.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18848.548 grad(E)=5.404 E(BOND)=429.510 E(ANGL)=55.613 | | E(DIHE)=1151.600 E(IMPR)=0.718 E(VDW )=1000.460 E(ELEC)=-21635.442 | | E(HARM)=0.833 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=146.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19057.015 grad(E)=3.911 E(BOND)=449.310 E(ANGL)=74.831 | | E(DIHE)=1145.684 E(IMPR)=5.234 E(VDW )=912.697 E(ELEC)=-21763.772 | | E(HARM)=3.583 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=113.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-19155.981 grad(E)=5.978 E(BOND)=572.871 E(ANGL)=135.338 | | E(DIHE)=1138.131 E(IMPR)=17.537 E(VDW )=814.567 E(ELEC)=-21930.411 | | E(HARM)=11.263 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=77.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-19245.991 grad(E)=9.636 E(BOND)=673.662 E(ANGL)=296.721 | | E(DIHE)=1125.433 E(IMPR)=59.678 E(VDW )=688.806 E(ELEC)=-22182.386 | | E(HARM)=38.542 E(CDIH)=18.063 E(NCS )=0.000 E(NOE )=35.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-19338.416 grad(E)=5.109 E(BOND)=541.205 E(ANGL)=211.873 | | E(DIHE)=1130.480 E(IMPR)=39.446 E(VDW )=734.283 E(ELEC)=-22079.590 | | E(HARM)=24.858 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=49.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19482.768 grad(E)=3.879 E(BOND)=456.614 E(ANGL)=253.610 | | E(DIHE)=1123.350 E(IMPR)=54.192 E(VDW )=692.010 E(ELEC)=-22143.669 | | E(HARM)=37.787 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=36.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19484.395 grad(E)=4.265 E(BOND)=458.244 E(ANGL)=260.518 | | E(DIHE)=1122.539 E(IMPR)=56.115 E(VDW )=687.562 E(ELEC)=-22151.156 | | E(HARM)=39.590 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=35.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19585.629 grad(E)=3.904 E(BOND)=411.125 E(ANGL)=281.813 | | E(DIHE)=1117.557 E(IMPR)=60.712 E(VDW )=660.268 E(ELEC)=-22202.550 | | E(HARM)=51.174 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=30.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19585.629 grad(E)=3.903 E(BOND)=411.119 E(ANGL)=281.807 | | E(DIHE)=1117.558 E(IMPR)=60.711 E(VDW )=660.272 E(ELEC)=-22202.541 | | E(HARM)=51.172 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=30.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19685.757 grad(E)=3.283 E(BOND)=387.809 E(ANGL)=257.441 | | E(DIHE)=1114.693 E(IMPR)=58.498 E(VDW )=636.453 E(ELEC)=-22234.892 | | E(HARM)=61.701 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=29.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19689.473 grad(E)=3.917 E(BOND)=397.533 E(ANGL)=254.657 | | E(DIHE)=1114.089 E(IMPR)=58.187 E(VDW )=631.357 E(ELEC)=-22242.440 | | E(HARM)=64.542 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=29.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19781.717 grad(E)=4.266 E(BOND)=408.085 E(ANGL)=231.548 | | E(DIHE)=1111.453 E(IMPR)=53.463 E(VDW )=612.071 E(ELEC)=-22314.198 | | E(HARM)=81.392 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=31.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-19782.955 grad(E)=3.814 E(BOND)=399.055 E(ANGL)=232.041 | | E(DIHE)=1111.683 E(IMPR)=53.794 E(VDW )=613.789 E(ELEC)=-22306.781 | | E(HARM)=79.417 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=31.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-19879.530 grad(E)=3.584 E(BOND)=410.492 E(ANGL)=224.944 | | E(DIHE)=1109.962 E(IMPR)=50.830 E(VDW )=606.907 E(ELEC)=-22415.511 | | E(HARM)=96.653 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=33.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19880.201 grad(E)=3.885 E(BOND)=417.090 E(ANGL)=225.976 | | E(DIHE)=1109.837 E(IMPR)=50.697 E(VDW )=606.503 E(ELEC)=-22425.367 | | E(HARM)=98.415 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=34.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19957.753 grad(E)=3.641 E(BOND)=446.434 E(ANGL)=215.369 | | E(DIHE)=1108.331 E(IMPR)=50.364 E(VDW )=601.748 E(ELEC)=-22540.846 | | E(HARM)=121.387 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=36.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-19961.050 grad(E)=2.972 E(BOND)=429.134 E(ANGL)=214.488 | | E(DIHE)=1108.540 E(IMPR)=50.191 E(VDW )=602.123 E(ELEC)=-22521.411 | | E(HARM)=117.160 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=35.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-20012.012 grad(E)=2.896 E(BOND)=437.329 E(ANGL)=205.913 | | E(DIHE)=1106.984 E(IMPR)=50.715 E(VDW )=600.485 E(ELEC)=-22580.231 | | E(HARM)=129.445 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=35.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20012.389 grad(E)=3.149 E(BOND)=441.671 E(ANGL)=205.642 | | E(DIHE)=1106.845 E(IMPR)=50.793 E(VDW )=600.414 E(ELEC)=-22585.735 | | E(HARM)=130.670 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=35.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20083.177 grad(E)=2.590 E(BOND)=443.319 E(ANGL)=202.044 | | E(DIHE)=1105.005 E(IMPR)=52.389 E(VDW )=600.560 E(ELEC)=-22668.261 | | E(HARM)=145.527 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=33.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-20094.951 grad(E)=3.674 E(BOND)=465.590 E(ANGL)=206.547 | | E(DIHE)=1103.952 E(IMPR)=53.667 E(VDW )=601.579 E(ELEC)=-22718.756 | | E(HARM)=155.579 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=33.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20170.773 grad(E)=3.524 E(BOND)=459.247 E(ANGL)=214.959 | | E(DIHE)=1101.752 E(IMPR)=57.603 E(VDW )=605.119 E(ELEC)=-22830.997 | | E(HARM)=184.548 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=31.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20171.346 grad(E)=3.241 E(BOND)=455.277 E(ANGL)=212.875 | | E(DIHE)=1101.912 E(IMPR)=57.232 E(VDW )=604.638 E(ELEC)=-22822.050 | | E(HARM)=182.040 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=31.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-20228.482 grad(E)=3.030 E(BOND)=430.266 E(ANGL)=218.860 | | E(DIHE)=1099.819 E(IMPR)=59.563 E(VDW )=605.921 E(ELEC)=-22879.320 | | E(HARM)=204.052 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=29.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20228.551 grad(E)=2.929 E(BOND)=429.617 E(ANGL)=218.321 | | E(DIHE)=1099.885 E(IMPR)=59.473 E(VDW )=605.827 E(ELEC)=-22877.394 | | E(HARM)=203.264 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=29.394 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20280.087 grad(E)=2.425 E(BOND)=412.557 E(ANGL)=225.864 | | E(DIHE)=1098.896 E(IMPR)=61.480 E(VDW )=609.182 E(ELEC)=-22938.992 | | E(HARM)=221.432 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=27.434 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20280.582 grad(E)=2.665 E(BOND)=414.608 E(ANGL)=227.420 | | E(DIHE)=1098.801 E(IMPR)=61.733 E(VDW )=609.662 E(ELEC)=-22945.651 | | E(HARM)=223.516 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=27.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20323.033 grad(E)=2.825 E(BOND)=414.510 E(ANGL)=225.471 | | E(DIHE)=1098.526 E(IMPR)=63.490 E(VDW )=615.793 E(ELEC)=-23009.504 | | E(HARM)=240.933 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=25.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20323.059 grad(E)=2.755 E(BOND)=413.683 E(ANGL)=225.362 | | E(DIHE)=1098.530 E(IMPR)=63.438 E(VDW )=615.624 E(ELEC)=-23007.940 | | E(HARM)=240.483 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=25.662 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20376.273 grad(E)=2.323 E(BOND)=416.910 E(ANGL)=218.942 | | E(DIHE)=1097.261 E(IMPR)=65.164 E(VDW )=617.096 E(ELEC)=-23077.584 | | E(HARM)=259.128 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=24.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20379.736 grad(E)=2.950 E(BOND)=427.547 E(ANGL)=219.784 | | E(DIHE)=1096.879 E(IMPR)=65.903 E(VDW )=617.930 E(ELEC)=-23100.501 | | E(HARM)=265.705 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=23.724 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20434.258 grad(E)=2.764 E(BOND)=452.894 E(ANGL)=234.020 | | E(DIHE)=1095.581 E(IMPR)=69.099 E(VDW )=617.379 E(ELEC)=-23222.621 | | E(HARM)=293.809 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=22.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20434.340 grad(E)=2.659 E(BOND)=450.487 E(ANGL)=233.030 | | E(DIHE)=1095.624 E(IMPR)=68.955 E(VDW )=617.349 E(ELEC)=-23218.044 | | E(HARM)=292.689 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=22.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20471.425 grad(E)=2.824 E(BOND)=467.401 E(ANGL)=243.983 | | E(DIHE)=1094.943 E(IMPR)=71.500 E(VDW )=617.442 E(ELEC)=-23307.181 | | E(HARM)=315.847 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=22.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20472.405 grad(E)=2.408 E(BOND)=460.324 E(ANGL)=241.564 | | E(DIHE)=1095.028 E(IMPR)=71.104 E(VDW )=617.318 E(ELEC)=-23294.832 | | E(HARM)=312.497 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=22.674 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20511.366 grad(E)=2.002 E(BOND)=457.401 E(ANGL)=243.087 | | E(DIHE)=1093.654 E(IMPR)=72.049 E(VDW )=614.410 E(ELEC)=-23344.999 | | E(HARM)=329.718 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=22.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20514.143 grad(E)=2.564 E(BOND)=464.502 E(ANGL)=245.254 | | E(DIHE)=1093.194 E(IMPR)=72.463 E(VDW )=613.654 E(ELEC)=-23362.554 | | E(HARM)=336.047 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=21.868 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21792 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20850.189 grad(E)=2.646 E(BOND)=464.502 E(ANGL)=245.254 | | E(DIHE)=1093.194 E(IMPR)=72.463 E(VDW )=613.654 E(ELEC)=-23362.554 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=21.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20859.155 grad(E)=2.133 E(BOND)=457.018 E(ANGL)=244.686 | | E(DIHE)=1093.114 E(IMPR)=72.430 E(VDW )=613.450 E(ELEC)=-23363.033 | | E(HARM)=0.005 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=21.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20874.268 grad(E)=1.871 E(BOND)=445.006 E(ANGL)=244.470 | | E(DIHE)=1092.814 E(IMPR)=72.327 E(VDW )=612.733 E(ELEC)=-23364.863 | | E(HARM)=0.108 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=21.675 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20892.014 grad(E)=1.343 E(BOND)=432.001 E(ANGL)=240.198 | | E(DIHE)=1092.278 E(IMPR)=72.168 E(VDW )=611.919 E(ELEC)=-23363.740 | | E(HARM)=0.250 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=21.532 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20897.104 grad(E)=1.913 E(BOND)=428.844 E(ANGL)=238.097 | | E(DIHE)=1091.815 E(IMPR)=72.093 E(VDW )=611.294 E(ELEC)=-23362.744 | | E(HARM)=0.490 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=21.450 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20924.417 grad(E)=1.809 E(BOND)=414.882 E(ANGL)=234.894 | | E(DIHE)=1090.686 E(IMPR)=72.334 E(VDW )=609.796 E(ELEC)=-23373.159 | | E(HARM)=1.433 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=21.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20925.429 grad(E)=2.176 E(BOND)=415.004 E(ANGL)=235.423 | | E(DIHE)=1090.445 E(IMPR)=72.470 E(VDW )=609.533 E(ELEC)=-23375.585 | | E(HARM)=1.755 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=21.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-20956.533 grad(E)=2.009 E(BOND)=413.931 E(ANGL)=244.790 | | E(DIHE)=1089.530 E(IMPR)=73.494 E(VDW )=607.401 E(ELEC)=-23415.440 | | E(HARM)=4.142 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=22.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-20956.895 grad(E)=2.229 E(BOND)=415.971 E(ANGL)=246.762 | | E(DIHE)=1089.438 E(IMPR)=73.675 E(VDW )=607.214 E(ELEC)=-23420.242 | | E(HARM)=4.521 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=22.141 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-20989.760 grad(E)=2.154 E(BOND)=424.490 E(ANGL)=257.430 | | E(DIHE)=1088.292 E(IMPR)=75.334 E(VDW )=606.429 E(ELEC)=-23476.289 | | E(HARM)=8.947 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=23.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20989.820 grad(E)=2.247 E(BOND)=425.887 E(ANGL)=258.161 | | E(DIHE)=1088.247 E(IMPR)=75.428 E(VDW )=606.423 E(ELEC)=-23478.803 | | E(HARM)=9.189 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=23.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21026.674 grad(E)=2.201 E(BOND)=445.230 E(ANGL)=266.106 | | E(DIHE)=1087.770 E(IMPR)=77.797 E(VDW )=607.421 E(ELEC)=-23552.625 | | E(HARM)=15.769 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=23.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21027.263 grad(E)=2.491 E(BOND)=451.431 E(ANGL)=267.985 | | E(DIHE)=1087.713 E(IMPR)=78.183 E(VDW )=607.674 E(ELEC)=-23563.220 | | E(HARM)=16.897 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=24.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-21067.430 grad(E)=2.442 E(BOND)=475.565 E(ANGL)=276.603 | | E(DIHE)=1087.539 E(IMPR)=81.339 E(VDW )=611.169 E(ELEC)=-23654.302 | | E(HARM)=27.676 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=24.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-21067.620 grad(E)=2.616 E(BOND)=479.400 E(ANGL)=277.707 | | E(DIHE)=1087.531 E(IMPR)=81.591 E(VDW )=611.500 E(ELEC)=-23661.057 | | E(HARM)=28.606 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=24.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21118.011 grad(E)=2.321 E(BOND)=481.112 E(ANGL)=283.240 | | E(DIHE)=1086.986 E(IMPR)=85.025 E(VDW )=618.358 E(ELEC)=-23743.586 | | E(HARM)=43.873 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=24.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21121.345 grad(E)=2.959 E(BOND)=490.613 E(ANGL)=287.828 | | E(DIHE)=1086.844 E(IMPR)=86.273 E(VDW )=621.067 E(ELEC)=-23771.153 | | E(HARM)=49.830 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=24.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21177.965 grad(E)=2.631 E(BOND)=479.808 E(ANGL)=301.245 | | E(DIHE)=1086.429 E(IMPR)=91.744 E(VDW )=628.693 E(ELEC)=-23869.874 | | E(HARM)=77.461 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=23.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21178.096 grad(E)=2.760 E(BOND)=481.148 E(ANGL)=302.423 | | E(DIHE)=1086.416 E(IMPR)=92.050 E(VDW )=629.174 E(ELEC)=-23874.934 | | E(HARM)=79.055 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=23.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21217.864 grad(E)=3.067 E(BOND)=468.272 E(ANGL)=317.977 | | E(DIHE)=1085.763 E(IMPR)=97.052 E(VDW )=638.431 E(ELEC)=-23961.750 | | E(HARM)=109.887 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=22.419 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-21219.350 grad(E)=2.546 E(BOND)=464.275 E(ANGL)=314.444 | | E(DIHE)=1085.851 E(IMPR)=96.187 E(VDW )=636.737 E(ELEC)=-23947.768 | | E(HARM)=104.554 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=22.562 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21263.870 grad(E)=2.159 E(BOND)=442.044 E(ANGL)=316.639 | | E(DIHE)=1085.171 E(IMPR)=98.548 E(VDW )=646.066 E(ELEC)=-24004.648 | | E(HARM)=128.017 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=21.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.409 grad(E)=2.796 E(BOND)=443.123 E(ANGL)=319.403 | | E(DIHE)=1084.943 E(IMPR)=99.566 E(VDW )=649.972 E(ELEC)=-24026.084 | | E(HARM)=137.543 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=21.420 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21316.313 grad(E)=2.680 E(BOND)=434.879 E(ANGL)=319.077 | | E(DIHE)=1084.128 E(IMPR)=102.178 E(VDW )=663.355 E(ELEC)=-24117.456 | | E(HARM)=174.203 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=20.442 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21316.333 grad(E)=2.735 E(BOND)=435.421 E(ANGL)=319.239 | | E(DIHE)=1084.113 E(IMPR)=102.244 E(VDW )=663.675 E(ELEC)=-24119.401 | | E(HARM)=175.037 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=20.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21361.712 grad(E)=2.605 E(BOND)=442.946 E(ANGL)=321.683 | | E(DIHE)=1083.167 E(IMPR)=103.699 E(VDW )=679.878 E(ELEC)=-24229.315 | | E(HARM)=214.483 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=19.342 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21361.748 grad(E)=2.534 E(BOND)=441.859 E(ANGL)=321.360 | | E(DIHE)=1083.190 E(IMPR)=103.649 E(VDW )=679.387 E(ELEC)=-24226.281 | | E(HARM)=213.329 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=19.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21396.964 grad(E)=2.433 E(BOND)=458.764 E(ANGL)=320.928 | | E(DIHE)=1082.644 E(IMPR)=103.061 E(VDW )=692.511 E(ELEC)=-24323.511 | | E(HARM)=247.113 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=19.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21397.251 grad(E)=2.230 E(BOND)=455.040 E(ANGL)=320.386 | | E(DIHE)=1082.684 E(IMPR)=103.087 E(VDW )=691.352 E(ELEC)=-24315.448 | | E(HARM)=244.187 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=19.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21425.576 grad(E)=1.949 E(BOND)=474.928 E(ANGL)=314.947 | | E(DIHE)=1082.583 E(IMPR)=101.321 E(VDW )=697.539 E(ELEC)=-24385.865 | | E(HARM)=267.194 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=19.339 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21425.647 grad(E)=2.042 E(BOND)=477.067 E(ANGL)=314.865 | | E(DIHE)=1082.579 E(IMPR)=101.241 E(VDW )=697.888 E(ELEC)=-24389.582 | | E(HARM)=268.453 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=19.362 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21453.161 grad(E)=1.858 E(BOND)=486.578 E(ANGL)=304.496 | | E(DIHE)=1082.051 E(IMPR)=99.070 E(VDW )=701.861 E(ELEC)=-24437.918 | | E(HARM)=288.191 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=19.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21453.993 grad(E)=2.182 E(BOND)=492.138 E(ANGL)=303.148 | | E(DIHE)=1081.950 E(IMPR)=98.693 E(VDW )=702.781 E(ELEC)=-24447.919 | | E(HARM)=292.435 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=19.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21482.928 grad(E)=2.159 E(BOND)=485.440 E(ANGL)=289.739 | | E(DIHE)=1080.895 E(IMPR)=96.645 E(VDW )=708.017 E(ELEC)=-24485.355 | | E(HARM)=316.378 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=21.457 | | E(COUP)=0.000 E(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 =-21482.938 grad(E)=2.198 E(BOND)=485.683 E(ANGL)=289.586 | | E(DIHE)=1080.876 E(IMPR)=96.617 E(VDW )=708.134 E(ELEC)=-24486.081 | | E(HARM)=316.862 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=21.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21511.087 grad(E)=1.870 E(BOND)=460.509 E(ANGL)=279.803 | | E(DIHE)=1080.885 E(IMPR)=95.809 E(VDW )=719.528 E(ELEC)=-24516.939 | | E(HARM)=341.640 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=24.423 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21511.108 grad(E)=1.823 E(BOND)=460.654 E(ANGL)=279.915 | | E(DIHE)=1080.883 E(IMPR)=95.816 E(VDW )=719.202 E(ELEC)=-24516.115 | | E(HARM)=340.953 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=24.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21526.608 grad(E)=1.943 E(BOND)=445.039 E(ANGL)=271.954 | | E(DIHE)=1081.219 E(IMPR)=96.131 E(VDW )=727.692 E(ELEC)=-24533.860 | | E(HARM)=356.707 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=25.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-21527.102 grad(E)=1.655 E(BOND)=445.227 E(ANGL)=272.704 | | E(DIHE)=1081.165 E(IMPR)=96.060 E(VDW )=726.371 E(ELEC)=-24531.199 | | E(HARM)=354.288 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=25.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21543.873 grad(E)=1.391 E(BOND)=445.545 E(ANGL)=270.165 | | E(DIHE)=1080.716 E(IMPR)=96.822 E(VDW )=726.768 E(ELEC)=-24555.783 | | E(HARM)=364.423 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=25.650 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7264 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7264 atoms have been selected out of 7264 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2918 atoms have been selected out of 7264 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34553 4.00683 -12.68717 velocity [A/ps] : 0.00731 -0.00757 0.01737 ang. mom. [amu A/ps] :-118835.67206 132653.72545 40588.49110 kin. ener. [Kcal/mol] : 0.17911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34553 4.00683 -12.68717 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)=-19762.811 E(kin)=2145.486 temperature=99.088 | | Etotal =-21908.296 grad(E)=1.470 E(BOND)=445.545 E(ANGL)=270.165 | | E(DIHE)=1080.716 E(IMPR)=96.822 E(VDW )=726.768 E(ELEC)=-24555.783 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=25.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17699.734 E(kin)=1926.503 temperature=88.974 | | Etotal =-19626.236 grad(E)=16.369 E(BOND)=1175.652 E(ANGL)=787.559 | | E(DIHE)=1085.700 E(IMPR)=136.864 E(VDW )=680.968 E(ELEC)=-24217.400 | | E(HARM)=690.262 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=30.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18477.742 E(kin)=1832.043 temperature=84.611 | | Etotal =-20309.785 grad(E)=13.737 E(BOND)=904.764 E(ANGL)=632.035 | | E(DIHE)=1082.895 E(IMPR)=118.702 E(VDW )=776.671 E(ELEC)=-24391.546 | | E(HARM)=528.606 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=32.065 | | 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)=649.855 E(kin)=214.244 temperature=9.895 | | Etotal =526.961 grad(E)=2.269 E(BOND)=116.730 E(ANGL)=106.377 | | E(DIHE)=1.384 E(IMPR)=10.991 E(VDW )=53.048 E(ELEC)=158.286 | | E(HARM)=237.669 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=1.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17963.835 E(kin)=2188.723 temperature=101.084 | | Etotal =-20152.558 grad(E)=15.568 E(BOND)=943.458 E(ANGL)=767.600 | | E(DIHE)=1075.921 E(IMPR)=166.643 E(VDW )=805.246 E(ELEC)=-24581.091 | | E(HARM)=634.039 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=31.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17780.089 E(kin)=2217.692 temperature=102.422 | | Etotal =-19997.781 grad(E)=15.087 E(BOND)=976.344 E(ANGL)=729.656 | | E(DIHE)=1082.768 E(IMPR)=156.059 E(VDW )=737.001 E(ELEC)=-24415.581 | | E(HARM)=695.694 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=33.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.108 E(kin)=136.090 temperature=6.285 | | Etotal =170.862 grad(E)=1.295 E(BOND)=105.317 E(ANGL)=68.799 | | E(DIHE)=3.347 E(IMPR)=9.917 E(VDW )=35.293 E(ELEC)=136.255 | | E(HARM)=35.744 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=2.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18128.915 E(kin)=2024.868 temperature=93.517 | | Etotal =-20153.783 grad(E)=14.412 E(BOND)=940.554 E(ANGL)=680.846 | | E(DIHE)=1082.832 E(IMPR)=137.381 E(VDW )=756.836 E(ELEC)=-24403.564 | | E(HARM)=612.150 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=32.901 | | 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 100 steps ----------------------- | E(kin)+E(total)=580.908 E(kin)=263.423 temperature=12.166 | | Etotal =421.637 grad(E)=1.967 E(BOND)=116.789 E(ANGL)=102.016 | | E(DIHE)=2.562 E(IMPR)=21.412 E(VDW )=49.227 E(ELEC)=148.170 | | E(HARM)=189.372 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=2.506 | | 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 778011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17949.213 E(kin)=2259.275 temperature=104.343 | | Etotal =-20208.488 grad(E)=13.991 E(BOND)=892.030 E(ANGL)=665.865 | | E(DIHE)=1084.473 E(IMPR)=169.642 E(VDW )=710.043 E(ELEC)=-24405.500 | | E(HARM)=637.431 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=30.278 | | 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)=-17964.414 E(kin)=2164.798 temperature=99.979 | | Etotal =-20129.212 grad(E)=14.704 E(BOND)=947.674 E(ANGL)=704.999 | | E(DIHE)=1081.411 E(IMPR)=171.001 E(VDW )=774.922 E(ELEC)=-24471.786 | | E(HARM)=622.994 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=32.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.228 E(kin)=110.671 temperature=5.111 | | Etotal =106.550 grad(E)=1.082 E(BOND)=83.043 E(ANGL)=48.136 | | E(DIHE)=2.423 E(IMPR)=1.415 E(VDW )=29.250 E(ELEC)=46.984 | | E(HARM)=9.884 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=0.708 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18074.082 E(kin)=2071.511 temperature=95.671 | | Etotal =-20145.593 grad(E)=14.509 E(BOND)=942.927 E(ANGL)=688.897 | | E(DIHE)=1082.358 E(IMPR)=148.588 E(VDW )=762.865 E(ELEC)=-24426.304 | | E(HARM)=615.765 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=32.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=480.735 E(kin)=233.870 temperature=10.801 | | Etotal =349.910 grad(E)=1.729 E(BOND)=106.785 E(ANGL)=88.545 | | E(DIHE)=2.604 E(IMPR)=23.611 E(VDW )=44.423 E(ELEC)=128.087 | | E(HARM)=154.811 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18047.664 E(kin)=2100.157 temperature=96.994 | | Etotal =-20147.822 grad(E)=14.676 E(BOND)=963.085 E(ANGL)=698.374 | | E(DIHE)=1086.844 E(IMPR)=145.103 E(VDW )=793.871 E(ELEC)=-24511.498 | | E(HARM)=642.219 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=27.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18012.822 E(kin)=2179.531 temperature=100.660 | | Etotal =-20192.353 grad(E)=14.632 E(BOND)=929.891 E(ANGL)=693.578 | | E(DIHE)=1085.853 E(IMPR)=159.120 E(VDW )=723.567 E(ELEC)=-24472.994 | | E(HARM)=649.861 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=32.361 | | 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)=24.712 E(kin)=80.169 temperature=3.703 | | Etotal =75.573 grad(E)=0.640 E(BOND)=79.824 E(ANGL)=33.636 | | E(DIHE)=1.740 E(IMPR)=6.580 E(VDW )=33.436 E(ELEC)=50.976 | | E(HARM)=5.294 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=3.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18058.767 E(kin)=2098.516 temperature=96.918 | | Etotal =-20157.283 grad(E)=14.540 E(BOND)=939.668 E(ANGL)=690.067 | | E(DIHE)=1083.232 E(IMPR)=151.221 E(VDW )=753.041 E(ELEC)=-24437.977 | | E(HARM)=624.289 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=32.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=417.356 E(kin)=211.697 temperature=9.777 | | Etotal =306.048 grad(E)=1.532 E(BOND)=100.882 E(ANGL)=78.531 | | E(DIHE)=2.852 E(IMPR)=21.207 E(VDW )=45.267 E(ELEC)=115.599 | | E(HARM)=134.907 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=2.678 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34529 4.01155 -12.68690 velocity [A/ps] : 0.02952 -0.02006 0.01150 ang. mom. [amu A/ps] : -45226.51650 66721.95617 -61745.23522 kin. ener. [Kcal/mol] : 0.61025 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: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2918 atoms have been selected out of 7264 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34529 4.01155 -12.68690 velocity [A/ps] : 0.00419 0.00970 -0.00972 ang. mom. [amu A/ps] : 65417.12097-302232.24536 42111.80002 kin. ener. [Kcal/mol] : 0.08948 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34529 4.01155 -12.68690 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)=-16453.357 E(kin)=4336.684 temperature=200.286 | | Etotal =-20790.041 grad(E)=14.387 E(BOND)=963.085 E(ANGL)=698.374 | | E(DIHE)=1086.844 E(IMPR)=145.103 E(VDW )=793.871 E(ELEC)=-24511.498 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=27.689 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13589.280 E(kin)=4078.576 temperature=188.366 | | Etotal =-17667.855 grad(E)=23.779 E(BOND)=1871.067 E(ANGL)=1355.711 | | E(DIHE)=1097.279 E(IMPR)=174.301 E(VDW )=692.592 E(ELEC)=-24146.857 | | E(HARM)=1233.767 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=46.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14688.015 E(kin)=3862.975 temperature=178.408 | | Etotal =-18550.989 grad(E)=21.570 E(BOND)=1543.769 E(ANGL)=1157.653 | | E(DIHE)=1094.312 E(IMPR)=158.649 E(VDW )=774.532 E(ELEC)=-24327.810 | | E(HARM)=993.668 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=45.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=920.567 E(kin)=272.449 temperature=12.583 | | Etotal =753.349 grad(E)=1.870 E(BOND)=156.156 E(ANGL)=147.202 | | E(DIHE)=4.156 E(IMPR)=9.517 E(VDW )=72.087 E(ELEC)=152.966 | | E(HARM)=425.312 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=7.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13677.684 E(kin)=4375.629 temperature=202.085 | | Etotal =-18053.314 grad(E)=23.636 E(BOND)=1659.968 E(ANGL)=1317.614 | | E(DIHE)=1096.553 E(IMPR)=178.455 E(VDW )=911.997 E(ELEC)=-24359.184 | | E(HARM)=1088.397 E(CDIH)=9.318 E(NCS )=0.000 E(NOE )=43.569 | | 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)=-13562.536 E(kin)=4354.223 temperature=201.096 | | Etotal =-17916.759 grad(E)=23.116 E(BOND)=1698.275 E(ANGL)=1284.561 | | E(DIHE)=1093.225 E(IMPR)=175.164 E(VDW )=814.656 E(ELEC)=-24218.641 | | E(HARM)=1180.886 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=44.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.405 E(kin)=127.574 temperature=5.892 | | Etotal =138.339 grad(E)=0.813 E(BOND)=92.065 E(ANGL)=75.114 | | E(DIHE)=4.188 E(IMPR)=1.674 E(VDW )=64.098 E(ELEC)=107.229 | | E(HARM)=43.279 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14125.275 E(kin)=4108.599 temperature=189.752 | | Etotal =-18233.874 grad(E)=22.343 E(BOND)=1621.022 E(ANGL)=1221.107 | | E(DIHE)=1093.769 E(IMPR)=166.907 E(VDW )=794.594 E(ELEC)=-24273.225 | | E(HARM)=1087.277 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=45.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=861.011 E(kin)=324.936 temperature=15.007 | | Etotal =627.613 grad(E)=1.636 E(BOND)=149.661 E(ANGL)=132.972 | | E(DIHE)=4.208 E(IMPR)=10.718 E(VDW )=71.099 E(ELEC)=142.926 | | E(HARM)=316.456 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=5.902 | | 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 778253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13595.124 E(kin)=4363.350 temperature=201.518 | | Etotal =-17958.473 grad(E)=22.755 E(BOND)=1620.009 E(ANGL)=1236.424 | | E(DIHE)=1094.000 E(IMPR)=156.789 E(VDW )=753.674 E(ELEC)=-24030.111 | | E(HARM)=1155.511 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=44.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13669.683 E(kin)=4314.922 temperature=199.281 | | Etotal =-17984.605 grad(E)=22.955 E(BOND)=1671.929 E(ANGL)=1272.591 | | E(DIHE)=1092.318 E(IMPR)=164.765 E(VDW )=833.674 E(ELEC)=-24190.249 | | E(HARM)=1112.611 E(CDIH)=10.734 E(NCS )=0.000 E(NOE )=47.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.229 E(kin)=101.958 temperature=4.709 | | Etotal =110.614 grad(E)=0.709 E(BOND)=82.044 E(ANGL)=53.785 | | E(DIHE)=2.947 E(IMPR)=6.441 E(VDW )=50.257 E(ELEC)=65.652 | | E(HARM)=36.495 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=5.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13973.411 E(kin)=4177.373 temperature=192.929 | | Etotal =-18150.784 grad(E)=22.547 E(BOND)=1637.991 E(ANGL)=1238.268 | | E(DIHE)=1093.285 E(IMPR)=166.193 E(VDW )=807.621 E(ELEC)=-24245.567 | | E(HARM)=1095.721 E(CDIH)=9.994 E(NCS )=0.000 E(NOE )=45.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=735.510 E(kin)=288.641 temperature=13.331 | | Etotal =529.608 grad(E)=1.426 E(BOND)=133.236 E(ANGL)=115.503 | | E(DIHE)=3.894 E(IMPR)=9.562 E(VDW )=67.464 E(ELEC)=128.784 | | E(HARM)=259.517 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13766.572 E(kin)=4457.965 temperature=205.887 | | Etotal =-18224.536 grad(E)=22.090 E(BOND)=1585.584 E(ANGL)=1148.814 | | E(DIHE)=1089.407 E(IMPR)=152.298 E(VDW )=821.875 E(ELEC)=-24155.274 | | E(HARM)=1080.143 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=42.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13681.762 E(kin)=4361.523 temperature=201.433 | | Etotal =-18043.286 grad(E)=22.935 E(BOND)=1668.358 E(ANGL)=1256.285 | | E(DIHE)=1093.674 E(IMPR)=157.039 E(VDW )=778.371 E(ELEC)=-24180.991 | | E(HARM)=1129.702 E(CDIH)=9.610 E(NCS )=0.000 E(NOE )=44.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.724 E(kin)=79.412 temperature=3.668 | | Etotal =91.650 grad(E)=0.527 E(BOND)=71.701 E(ANGL)=40.081 | | E(DIHE)=1.315 E(IMPR)=2.418 E(VDW )=33.355 E(ELEC)=82.124 | | E(HARM)=17.625 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=3.909 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13900.499 E(kin)=4223.411 temperature=195.055 | | Etotal =-18123.910 grad(E)=22.644 E(BOND)=1645.583 E(ANGL)=1242.772 | | E(DIHE)=1093.383 E(IMPR)=163.904 E(VDW )=800.308 E(ELEC)=-24229.423 | | E(HARM)=1104.217 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=45.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=649.883 E(kin)=265.368 temperature=12.256 | | Etotal =463.282 grad(E)=1.274 E(BOND)=121.540 E(ANGL)=102.315 | | E(DIHE)=3.440 E(IMPR)=9.260 E(VDW )=62.065 E(ELEC)=122.094 | | E(HARM)=225.402 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34529 4.01011 -12.68454 velocity [A/ps] : 0.05082 -0.03521 0.06025 ang. mom. [amu A/ps] : 22759.17687-183653.69303 31474.54743 kin. ener. [Kcal/mol] : 3.23455 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: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2918 atoms have been selected out of 7264 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34529 4.01011 -12.68454 velocity [A/ps] : 0.01765 0.02265 -0.01819 ang. mom. [amu A/ps] :-255888.03610 -92861.11447 41636.87956 kin. ener. [Kcal/mol] : 0.50149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34529 4.01011 -12.68454 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)=-12828.077 E(kin)=6476.602 temperature=299.117 | | Etotal =-19304.680 grad(E)=21.643 E(BOND)=1585.584 E(ANGL)=1148.814 | | E(DIHE)=1089.407 E(IMPR)=152.298 E(VDW )=821.875 E(ELEC)=-24155.274 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=42.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9158.513 E(kin)=6274.143 temperature=289.766 | | Etotal =-15432.655 grad(E)=29.902 E(BOND)=2618.460 E(ANGL)=1804.924 | | E(DIHE)=1089.249 E(IMPR)=204.553 E(VDW )=670.075 E(ELEC)=-23624.550 | | E(HARM)=1738.555 E(CDIH)=12.436 E(NCS )=0.000 E(NOE )=53.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10614.681 E(kin)=5896.568 temperature=272.328 | | Etotal =-16511.249 grad(E)=27.783 E(BOND)=2268.544 E(ANGL)=1655.163 | | E(DIHE)=1093.204 E(IMPR)=178.722 E(VDW )=804.021 E(ELEC)=-23952.547 | | E(HARM)=1373.168 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=55.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1203.518 E(kin)=326.822 temperature=15.094 | | Etotal =1011.033 grad(E)=1.742 E(BOND)=193.212 E(ANGL)=164.429 | | E(DIHE)=4.084 E(IMPR)=14.218 E(VDW )=98.816 E(ELEC)=225.047 | | E(HARM)=580.378 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=5.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9159.354 E(kin)=6534.808 temperature=301.805 | | Etotal =-15694.162 grad(E)=30.087 E(BOND)=2461.092 E(ANGL)=1862.224 | | E(DIHE)=1089.759 E(IMPR)=196.453 E(VDW )=873.572 E(ELEC)=-23814.563 | | E(HARM)=1570.806 E(CDIH)=14.292 E(NCS )=0.000 E(NOE )=52.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9116.489 E(kin)=6503.661 temperature=300.366 | | Etotal =-15620.150 grad(E)=29.536 E(BOND)=2488.363 E(ANGL)=1825.629 | | E(DIHE)=1087.448 E(IMPR)=212.185 E(VDW )=766.010 E(ELEC)=-23685.488 | | E(HARM)=1615.649 E(CDIH)=14.788 E(NCS )=0.000 E(NOE )=55.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.775 E(kin)=123.007 temperature=5.681 | | Etotal =123.268 grad(E)=0.725 E(BOND)=89.482 E(ANGL)=77.121 | | E(DIHE)=2.663 E(IMPR)=9.879 E(VDW )=65.600 E(ELEC)=85.258 | | E(HARM)=31.536 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=7.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9865.585 E(kin)=6200.114 temperature=286.347 | | Etotal =-16065.699 grad(E)=28.660 E(BOND)=2378.453 E(ANGL)=1740.396 | | E(DIHE)=1090.326 E(IMPR)=195.453 E(VDW )=785.015 E(ELEC)=-23819.017 | | E(HARM)=1494.409 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=55.268 | | 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)=1133.878 E(kin)=391.296 temperature=18.072 | | Etotal =846.880 grad(E)=1.597 E(BOND)=186.411 E(ANGL)=154.133 | | E(DIHE)=4.491 E(IMPR)=20.732 E(VDW )=85.996 E(ELEC)=216.304 | | E(HARM)=428.504 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9272.444 E(kin)=6466.157 temperature=298.634 | | Etotal =-15738.602 grad(E)=29.269 E(BOND)=2503.618 E(ANGL)=1803.243 | | E(DIHE)=1095.783 E(IMPR)=177.200 E(VDW )=757.585 E(ELEC)=-23731.311 | | E(HARM)=1593.674 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=50.697 | | 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)=-9259.901 E(kin)=6510.951 temperature=300.703 | | Etotal =-15770.853 grad(E)=29.317 E(BOND)=2455.409 E(ANGL)=1811.771 | | E(DIHE)=1095.047 E(IMPR)=188.198 E(VDW )=825.829 E(ELEC)=-23771.506 | | E(HARM)=1549.866 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=59.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.593 E(kin)=100.223 temperature=4.629 | | Etotal =94.313 grad(E)=0.583 E(BOND)=87.802 E(ANGL)=67.648 | | E(DIHE)=4.595 E(IMPR)=4.209 E(VDW )=33.994 E(ELEC)=47.837 | | E(HARM)=25.538 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=6.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9663.690 E(kin)=6303.727 temperature=291.132 | | Etotal =-15967.417 grad(E)=28.879 E(BOND)=2404.105 E(ANGL)=1764.188 | | E(DIHE)=1091.900 E(IMPR)=193.035 E(VDW )=798.620 E(ELEC)=-23803.180 | | E(HARM)=1512.894 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=56.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=968.967 E(kin)=356.222 temperature=16.452 | | Etotal =707.405 grad(E)=1.382 E(BOND)=164.474 E(ANGL)=135.998 | | E(DIHE)=5.044 E(IMPR)=17.440 E(VDW )=75.403 E(ELEC)=180.156 | | E(HARM)=351.157 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9349.985 E(kin)=6695.239 temperature=309.214 | | Etotal =-16045.224 grad(E)=28.327 E(BOND)=2397.558 E(ANGL)=1675.801 | | E(DIHE)=1110.422 E(IMPR)=171.048 E(VDW )=831.320 E(ELEC)=-23829.433 | | E(HARM)=1527.265 E(CDIH)=14.095 E(NCS )=0.000 E(NOE )=56.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9306.398 E(kin)=6513.986 temperature=300.843 | | Etotal =-15820.383 grad(E)=29.253 E(BOND)=2446.353 E(ANGL)=1774.638 | | E(DIHE)=1103.958 E(IMPR)=173.784 E(VDW )=788.961 E(ELEC)=-23755.950 | | E(HARM)=1575.064 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=59.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.116 E(kin)=96.857 temperature=4.473 | | Etotal =99.014 grad(E)=0.560 E(BOND)=83.010 E(ANGL)=62.320 | | E(DIHE)=4.650 E(IMPR)=2.779 E(VDW )=26.952 E(ELEC)=52.477 | | E(HARM)=24.677 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=8.682 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9574.367 E(kin)=6356.291 temperature=293.560 | | Etotal =-15930.659 grad(E)=28.972 E(BOND)=2414.667 E(ANGL)=1766.800 | | E(DIHE)=1094.914 E(IMPR)=188.222 E(VDW )=796.205 E(ELEC)=-23791.372 | | E(HARM)=1528.437 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=57.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=853.417 E(kin)=325.277 temperature=15.023 | | Etotal =617.916 grad(E)=1.240 E(BOND)=149.486 E(ANGL)=121.914 | | E(DIHE)=7.194 E(IMPR)=17.307 E(VDW )=66.808 E(ELEC)=159.527 | | E(HARM)=305.549 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=7.533 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34692 4.00680 -12.68029 velocity [A/ps] : 0.00142 0.03120 0.03259 ang. mom. [amu A/ps] :-329498.60363 18221.04750 155490.66464 kin. ener. [Kcal/mol] : 0.88445 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: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2918 atoms have been selected out of 7264 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34692 4.00680 -12.68029 velocity [A/ps] : -0.03030 -0.01754 0.00591 ang. mom. [amu A/ps] : 160716.47931 116539.76642 4326.40377 kin. ener. [Kcal/mol] : 0.54703 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34692 4.00680 -12.68029 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)=-8922.909 E(kin)=8649.580 temperature=399.474 | | Etotal =-17572.489 grad(E)=27.844 E(BOND)=2397.558 E(ANGL)=1675.801 | | E(DIHE)=1110.422 E(IMPR)=171.048 E(VDW )=831.320 E(ELEC)=-23829.433 | | E(HARM)=0.000 E(CDIH)=14.095 E(NCS )=0.000 E(NOE )=56.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4705.199 E(kin)=8378.320 temperature=386.946 | | Etotal =-13083.519 grad(E)=35.016 E(BOND)=3335.371 E(ANGL)=2417.393 | | E(DIHE)=1120.333 E(IMPR)=221.452 E(VDW )=615.788 E(ELEC)=-23175.915 | | E(HARM)=2291.731 E(CDIH)=23.087 E(NCS )=0.000 E(NOE )=67.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6465.515 E(kin)=7967.827 temperature=367.988 | | Etotal =-14433.342 grad(E)=32.910 E(BOND)=2990.507 E(ANGL)=2193.184 | | E(DIHE)=1112.362 E(IMPR)=191.842 E(VDW )=811.269 E(ELEC)=-23572.231 | | E(HARM)=1749.012 E(CDIH)=18.342 E(NCS )=0.000 E(NOE )=72.372 | | 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)=1404.112 E(kin)=346.587 temperature=16.007 | | Etotal =1227.830 grad(E)=1.642 E(BOND)=216.930 E(ANGL)=177.480 | | E(DIHE)=4.820 E(IMPR)=15.605 E(VDW )=126.990 E(ELEC)=250.781 | | E(HARM)=750.702 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=7.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4793.664 E(kin)=8678.930 temperature=400.829 | | Etotal =-13472.594 grad(E)=35.311 E(BOND)=3266.754 E(ANGL)=2450.840 | | E(DIHE)=1105.593 E(IMPR)=224.407 E(VDW )=848.258 E(ELEC)=-23490.206 | | E(HARM)=2036.625 E(CDIH)=17.495 E(NCS )=0.000 E(NOE )=67.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4666.847 E(kin)=8685.286 temperature=401.123 | | Etotal =-13352.133 grad(E)=34.710 E(BOND)=3267.763 E(ANGL)=2381.544 | | E(DIHE)=1109.032 E(IMPR)=223.128 E(VDW )=782.097 E(ELEC)=-23268.396 | | E(HARM)=2058.526 E(CDIH)=18.620 E(NCS )=0.000 E(NOE )=75.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.661 E(kin)=115.974 temperature=5.356 | | Etotal =141.486 grad(E)=0.623 E(BOND)=80.500 E(ANGL)=86.187 | | E(DIHE)=6.001 E(IMPR)=2.204 E(VDW )=71.165 E(ELEC)=107.154 | | E(HARM)=80.516 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=5.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5566.181 E(kin)=8326.557 temperature=384.555 | | Etotal =-13892.738 grad(E)=33.810 E(BOND)=3129.135 E(ANGL)=2287.364 | | E(DIHE)=1110.697 E(IMPR)=207.485 E(VDW )=796.683 E(ELEC)=-23420.313 | | E(HARM)=1903.769 E(CDIH)=18.481 E(NCS )=0.000 E(NOE )=73.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1340.419 E(kin)=442.123 temperature=20.419 | | Etotal =1027.641 grad(E)=1.534 E(BOND)=214.446 E(ANGL)=168.326 | | E(DIHE)=5.692 E(IMPR)=19.207 E(VDW )=103.963 E(ELEC)=245.490 | | E(HARM)=555.849 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=6.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4707.323 E(kin)=8657.036 temperature=399.818 | | Etotal =-13364.359 grad(E)=34.595 E(BOND)=3290.504 E(ANGL)=2317.853 | | E(DIHE)=1103.367 E(IMPR)=210.400 E(VDW )=747.227 E(ELEC)=-23157.350 | | E(HARM)=2036.518 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=70.647 | | 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)=-4833.224 E(kin)=8643.439 temperature=399.190 | | Etotal =-13476.663 grad(E)=34.548 E(BOND)=3231.626 E(ANGL)=2373.212 | | E(DIHE)=1105.870 E(IMPR)=223.111 E(VDW )=814.680 E(ELEC)=-23302.954 | | E(HARM)=1985.563 E(CDIH)=19.511 E(NCS )=0.000 E(NOE )=72.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.622 E(kin)=120.901 temperature=5.584 | | Etotal =141.481 grad(E)=0.744 E(BOND)=57.459 E(ANGL)=79.692 | | E(DIHE)=4.692 E(IMPR)=6.892 E(VDW )=33.994 E(ELEC)=92.287 | | E(HARM)=31.198 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=9.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5321.862 E(kin)=8432.184 temperature=389.434 | | Etotal =-13754.046 grad(E)=34.056 E(BOND)=3163.299 E(ANGL)=2315.980 | | E(DIHE)=1109.088 E(IMPR)=212.694 E(VDW )=802.682 E(ELEC)=-23381.193 | | E(HARM)=1931.033 E(CDIH)=18.824 E(NCS )=0.000 E(NOE )=73.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1148.095 E(kin)=396.865 temperature=18.329 | | Etotal =865.548 grad(E)=1.369 E(BOND)=184.643 E(ANGL)=150.478 | | E(DIHE)=5.841 E(IMPR)=17.777 E(VDW )=87.537 E(ELEC)=214.655 | | E(HARM)=455.840 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=7.722 | | 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 778458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4869.056 E(kin)=9003.371 temperature=415.813 | | Etotal =-13872.427 grad(E)=33.240 E(BOND)=3078.594 E(ANGL)=2221.304 | | E(DIHE)=1118.582 E(IMPR)=195.639 E(VDW )=835.880 E(ELEC)=-23321.434 | | E(HARM)=1897.966 E(CDIH)=17.862 E(NCS )=0.000 E(NOE )=83.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4777.804 E(kin)=8696.137 temperature=401.624 | | Etotal =-13473.941 grad(E)=34.517 E(BOND)=3228.005 E(ANGL)=2383.025 | | E(DIHE)=1118.752 E(IMPR)=201.336 E(VDW )=772.936 E(ELEC)=-23297.421 | | E(HARM)=2032.012 E(CDIH)=18.382 E(NCS )=0.000 E(NOE )=69.033 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.702 E(kin)=111.969 temperature=5.171 | | Etotal =125.712 grad(E)=0.648 E(BOND)=66.321 E(ANGL)=91.769 | | E(DIHE)=8.488 E(IMPR)=5.350 E(VDW )=48.505 E(ELEC)=89.891 | | E(HARM)=48.068 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5185.848 E(kin)=8498.172 temperature=392.481 | | Etotal =-13684.020 grad(E)=34.171 E(BOND)=3179.475 E(ANGL)=2332.741 | | E(DIHE)=1111.504 E(IMPR)=209.854 E(VDW )=795.246 E(ELEC)=-23360.250 | | E(HARM)=1956.278 E(CDIH)=18.714 E(NCS )=0.000 E(NOE )=72.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1022.086 E(kin)=366.502 temperature=16.927 | | Etotal =761.933 grad(E)=1.245 E(BOND)=165.694 E(ANGL)=141.177 | | E(DIHE)=7.817 E(IMPR)=16.382 E(VDW )=80.629 E(ELEC)=194.662 | | E(HARM)=397.909 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=7.637 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34473 4.00395 -12.67783 velocity [A/ps] : -0.05067 0.00251 0.02329 ang. mom. [amu A/ps] : 361715.32871 117071.15156-323024.34090 kin. ener. [Kcal/mol] : 1.35255 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: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2918 atoms have been selected out of 7264 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34473 4.00395 -12.67783 velocity [A/ps] : -0.01588 0.01177 0.00121 ang. mom. [amu A/ps] : 319069.75557-191250.90268 68988.40136 kin. ener. [Kcal/mol] : 0.17031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34473 4.00395 -12.67783 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)=-4799.378 E(kin)=10971.015 temperature=506.687 | | Etotal =-15770.393 grad(E)=32.705 E(BOND)=3078.594 E(ANGL)=2221.304 | | E(DIHE)=1118.582 E(IMPR)=195.639 E(VDW )=835.880 E(ELEC)=-23321.434 | | E(HARM)=0.000 E(CDIH)=17.862 E(NCS )=0.000 E(NOE )=83.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-210.885 E(kin)=10598.110 temperature=489.465 | | Etotal =-10808.995 grad(E)=38.953 E(BOND)=3996.890 E(ANGL)=2900.773 | | E(DIHE)=1115.734 E(IMPR)=249.607 E(VDW )=581.031 E(ELEC)=-22570.039 | | E(HARM)=2817.425 E(CDIH)=22.034 E(NCS )=0.000 E(NOE )=77.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2204.799 E(kin)=10069.861 temperature=465.068 | | Etotal =-12274.660 grad(E)=37.043 E(BOND)=3688.642 E(ANGL)=2729.957 | | E(DIHE)=1116.072 E(IMPR)=212.783 E(VDW )=787.515 E(ELEC)=-23059.356 | | E(HARM)=2147.066 E(CDIH)=23.296 E(NCS )=0.000 E(NOE )=79.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1573.526 E(kin)=388.560 temperature=17.945 | | Etotal =1421.913 grad(E)=1.542 E(BOND)=248.977 E(ANGL)=169.658 | | E(DIHE)=2.557 E(IMPR)=17.569 E(VDW )=120.114 E(ELEC)=247.350 | | E(HARM)=942.750 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=9.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-226.927 E(kin)=10814.156 temperature=499.443 | | Etotal =-11041.083 grad(E)=39.172 E(BOND)=4003.582 E(ANGL)=2976.415 | | E(DIHE)=1105.771 E(IMPR)=253.606 E(VDW )=831.376 E(ELEC)=-22866.330 | | E(HARM)=2547.936 E(CDIH)=25.452 E(NCS )=0.000 E(NOE )=81.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-158.541 E(kin)=10834.745 temperature=500.394 | | Etotal =-10993.287 grad(E)=38.867 E(BOND)=3991.588 E(ANGL)=2963.053 | | E(DIHE)=1113.120 E(IMPR)=248.530 E(VDW )=684.921 E(ELEC)=-22638.370 | | E(HARM)=2542.582 E(CDIH)=22.422 E(NCS )=0.000 E(NOE )=78.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.454 E(kin)=107.528 temperature=4.966 | | Etotal =122.257 grad(E)=0.469 E(BOND)=80.166 E(ANGL)=73.028 | | E(DIHE)=6.234 E(IMPR)=3.489 E(VDW )=92.472 E(ELEC)=113.725 | | E(HARM)=92.468 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1181.670 E(kin)=10452.303 temperature=482.731 | | Etotal =-11633.973 grad(E)=37.955 E(BOND)=3840.115 E(ANGL)=2846.505 | | E(DIHE)=1114.596 E(IMPR)=230.656 E(VDW )=736.218 E(ELEC)=-22848.863 | | E(HARM)=2344.824 E(CDIH)=22.859 E(NCS )=0.000 E(NOE )=79.116 | | 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 100 steps ----------------------- | E(kin)+E(total)=1512.175 E(kin)=477.003 temperature=22.030 | | Etotal =1195.354 grad(E)=1.460 E(BOND)=239.065 E(ANGL)=175.048 | | E(DIHE)=4.988 E(IMPR)=21.906 E(VDW )=118.830 E(ELEC)=285.246 | | E(HARM)=698.407 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-294.623 E(kin)=10862.407 temperature=501.671 | | Etotal =-11157.030 grad(E)=38.530 E(BOND)=3926.001 E(ANGL)=2901.417 | | E(DIHE)=1132.899 E(IMPR)=207.539 E(VDW )=716.925 E(ELEC)=-22598.630 | | E(HARM)=2460.306 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=80.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-302.515 E(kin)=10837.984 temperature=500.543 | | Etotal =-11140.499 grad(E)=38.687 E(BOND)=3975.022 E(ANGL)=2906.308 | | E(DIHE)=1122.345 E(IMPR)=233.670 E(VDW )=796.943 E(ELEC)=-22769.339 | | E(HARM)=2481.758 E(CDIH)=23.162 E(NCS )=0.000 E(NOE )=89.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.583 E(kin)=76.181 temperature=3.518 | | Etotal =77.453 grad(E)=0.323 E(BOND)=61.538 E(ANGL)=63.914 | | E(DIHE)=6.791 E(IMPR)=11.548 E(VDW )=50.625 E(ELEC)=84.298 | | E(HARM)=29.758 E(CDIH)=4.063 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)=-888.618 E(kin)=10580.863 temperature=488.669 | | Etotal =-11469.482 grad(E)=38.199 E(BOND)=3885.084 E(ANGL)=2866.439 | | E(DIHE)=1117.179 E(IMPR)=231.661 E(VDW )=756.460 E(ELEC)=-22822.355 | | E(HARM)=2390.468 E(CDIH)=22.960 E(NCS )=0.000 E(NOE )=82.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1302.596 E(kin)=432.063 temperature=19.954 | | Etotal =1004.338 grad(E)=1.255 E(BOND)=208.346 E(ANGL)=150.281 | | E(DIHE)=6.731 E(IMPR)=19.141 E(VDW )=105.297 E(ELEC)=240.868 | | E(HARM)=574.146 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=8.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-436.493 E(kin)=11098.030 temperature=512.553 | | Etotal =-11534.523 grad(E)=37.546 E(BOND)=3819.564 E(ANGL)=2825.938 | | E(DIHE)=1132.406 E(IMPR)=208.946 E(VDW )=770.003 E(ELEC)=-22794.671 | | E(HARM)=2394.870 E(CDIH)=20.618 E(NCS )=0.000 E(NOE )=87.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-303.702 E(kin)=10853.081 temperature=501.241 | | Etotal =-11156.783 grad(E)=38.650 E(BOND)=3976.289 E(ANGL)=2908.979 | | E(DIHE)=1130.840 E(IMPR)=211.340 E(VDW )=726.702 E(ELEC)=-22690.398 | | E(HARM)=2477.261 E(CDIH)=22.285 E(NCS )=0.000 E(NOE )=79.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.908 E(kin)=93.323 temperature=4.310 | | Etotal =121.162 grad(E)=0.456 E(BOND)=76.787 E(ANGL)=63.847 | | E(DIHE)=5.468 E(IMPR)=6.770 E(VDW )=17.709 E(ELEC)=73.328 | | E(HARM)=39.708 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=10.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-742.389 E(kin)=10648.918 temperature=491.812 | | Etotal =-11391.307 grad(E)=38.312 E(BOND)=3907.885 E(ANGL)=2877.074 | | E(DIHE)=1120.594 E(IMPR)=226.581 E(VDW )=749.020 E(ELEC)=-22789.366 | | E(HARM)=2412.167 E(CDIH)=22.791 E(NCS )=0.000 E(NOE )=81.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1156.433 E(kin)=395.070 temperature=18.246 | | Etotal =882.341 grad(E)=1.127 E(BOND)=188.653 E(ANGL)=135.265 | | E(DIHE)=8.743 E(IMPR)=19.071 E(VDW )=92.521 E(ELEC)=219.368 | | E(HARM)=499.038 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=9.179 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.04206 -0.01251 -0.00493 ang. mom. [amu A/ps] :-292921.83328 136708.74800 -67950.30883 kin. ener. [Kcal/mol] : 0.84628 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: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7264 SELRPN: 0 atoms have been selected out of 7264 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.00015 -0.00029 0.01441 ang. mom. [amu A/ps] :-131751.58359 84836.92071 56418.63877 kin. ener. [Kcal/mol] : 0.09019 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 20788 exclusions, 7575 interactions(1-4) and 13213 GB exclusions NBONDS: found 779132 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)=-848.566 E(kin)=10816.016 temperature=499.529 | | Etotal =-11664.581 grad(E)=37.103 E(BOND)=3819.564 E(ANGL)=2825.938 | | E(DIHE)=3397.218 E(IMPR)=208.946 E(VDW )=770.003 E(ELEC)=-22794.671 | | E(HARM)=0.000 E(CDIH)=20.618 E(NCS )=0.000 E(NOE )=87.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-524.972 E(kin)=10836.314 temperature=500.466 | | Etotal =-11361.286 grad(E)=37.986 E(BOND)=3769.751 E(ANGL)=3202.070 | | E(DIHE)=2927.277 E(IMPR)=274.284 E(VDW )=481.031 E(ELEC)=-22145.557 | | E(HARM)=0.000 E(CDIH)=22.222 E(NCS )=0.000 E(NOE )=107.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-572.620 E(kin)=10789.445 temperature=498.302 | | Etotal =-11362.065 grad(E)=37.546 E(BOND)=3789.322 E(ANGL)=3076.887 | | E(DIHE)=3139.138 E(IMPR)=242.646 E(VDW )=715.300 E(ELEC)=-22455.377 | | E(HARM)=0.000 E(CDIH)=28.393 E(NCS )=0.000 E(NOE )=101.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.859 E(kin)=127.937 temperature=5.909 | | Etotal =173.387 grad(E)=0.539 E(BOND)=90.000 E(ANGL)=103.315 | | E(DIHE)=127.548 E(IMPR)=15.352 E(VDW )=122.718 E(ELEC)=208.784 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=8.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-868.567 E(kin)=10817.704 temperature=499.607 | | Etotal =-11686.271 grad(E)=37.662 E(BOND)=3642.614 E(ANGL)=3296.802 | | E(DIHE)=2799.169 E(IMPR)=289.893 E(VDW )=464.502 E(ELEC)=-22346.218 | | E(HARM)=0.000 E(CDIH)=29.396 E(NCS )=0.000 E(NOE )=137.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-739.156 E(kin)=10869.435 temperature=501.996 | | Etotal =-11608.591 grad(E)=37.328 E(BOND)=3710.936 E(ANGL)=3177.186 | | E(DIHE)=2847.100 E(IMPR)=284.245 E(VDW )=427.862 E(ELEC)=-22216.501 | | E(HARM)=0.000 E(CDIH)=28.083 E(NCS )=0.000 E(NOE )=132.499 | | 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)=83.860 E(kin)=81.872 temperature=3.781 | | Etotal =101.838 grad(E)=0.400 E(BOND)=71.198 E(ANGL)=67.611 | | E(DIHE)=39.230 E(IMPR)=4.766 E(VDW )=25.687 E(ELEC)=75.482 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=8.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-655.888 E(kin)=10829.440 temperature=500.149 | | Etotal =-11485.328 grad(E)=37.437 E(BOND)=3750.129 E(ANGL)=3127.036 | | E(DIHE)=2993.119 E(IMPR)=263.445 E(VDW )=571.581 E(ELEC)=-22335.939 | | E(HARM)=0.000 E(CDIH)=28.238 E(NCS )=0.000 E(NOE )=117.062 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.838 E(kin)=114.608 temperature=5.293 | | Etotal =188.178 grad(E)=0.487 E(BOND)=90.114 E(ANGL)=100.686 | | E(DIHE)=173.854 E(IMPR)=23.702 E(VDW )=168.864 E(ELEC)=197.255 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=17.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1153.112 E(kin)=10869.182 temperature=501.984 | | Etotal =-12022.294 grad(E)=37.265 E(BOND)=3568.661 E(ANGL)=3352.893 | | E(DIHE)=2810.124 E(IMPR)=301.438 E(VDW )=479.515 E(ELEC)=-22686.384 | | E(HARM)=0.000 E(CDIH)=25.015 E(NCS )=0.000 E(NOE )=126.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1087.522 E(kin)=10862.913 temperature=501.695 | | Etotal =-11950.434 grad(E)=36.941 E(BOND)=3665.035 E(ANGL)=3253.667 | | E(DIHE)=2823.708 E(IMPR)=290.231 E(VDW )=546.454 E(ELEC)=-22690.478 | | E(HARM)=0.000 E(CDIH)=27.821 E(NCS )=0.000 E(NOE )=133.128 | | 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)=96.034 E(kin)=88.934 temperature=4.107 | | Etotal =113.552 grad(E)=0.495 E(BOND)=64.997 E(ANGL)=60.331 | | E(DIHE)=20.411 E(IMPR)=6.531 E(VDW )=48.658 E(ELEC)=110.601 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=7.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-799.766 E(kin)=10840.598 temperature=500.664 | | Etotal =-11640.363 grad(E)=37.272 E(BOND)=3721.765 E(ANGL)=3169.247 | | E(DIHE)=2936.648 E(IMPR)=272.374 E(VDW )=563.205 E(ELEC)=-22454.119 | | E(HARM)=0.000 E(CDIH)=28.099 E(NCS )=0.000 E(NOE )=122.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.221 E(kin)=107.898 temperature=4.983 | | Etotal =275.640 grad(E)=0.542 E(BOND)=91.821 E(ANGL)=107.401 | | E(DIHE)=163.300 E(IMPR)=23.413 E(VDW )=141.207 E(ELEC)=240.728 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=16.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1310.482 E(kin)=10854.734 temperature=501.317 | | Etotal =-12165.216 grad(E)=37.028 E(BOND)=3597.444 E(ANGL)=3284.819 | | E(DIHE)=2759.284 E(IMPR)=281.777 E(VDW )=489.818 E(ELEC)=-22742.553 | | E(HARM)=0.000 E(CDIH)=37.977 E(NCS )=0.000 E(NOE )=126.218 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1278.425 E(kin)=10845.285 temperature=500.881 | | Etotal =-12123.710 grad(E)=36.821 E(BOND)=3643.086 E(ANGL)=3252.262 | | E(DIHE)=2791.628 E(IMPR)=300.896 E(VDW )=591.556 E(ELEC)=-22856.381 | | E(HARM)=0.000 E(CDIH)=27.203 E(NCS )=0.000 E(NOE )=126.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.650 E(kin)=70.448 temperature=3.254 | | Etotal =69.592 grad(E)=0.339 E(BOND)=55.260 E(ANGL)=57.023 | | E(DIHE)=21.845 E(IMPR)=6.187 E(VDW )=61.135 E(ELEC)=65.199 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=12.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-919.431 E(kin)=10841.769 temperature=500.718 | | Etotal =-11761.200 grad(E)=37.159 E(BOND)=3702.095 E(ANGL)=3190.001 | | E(DIHE)=2900.393 E(IMPR)=279.504 E(VDW )=570.293 E(ELEC)=-22554.684 | | E(HARM)=0.000 E(CDIH)=27.875 E(NCS )=0.000 E(NOE )=123.323 | | 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 200 steps ----------------------- | E(kin)+E(total)=296.551 E(kin)=99.882 temperature=4.613 | | Etotal =319.371 grad(E)=0.536 E(BOND)=90.815 E(ANGL)=103.713 | | E(DIHE)=155.122 E(IMPR)=23.942 E(VDW )=126.648 E(ELEC)=273.616 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=15.884 | | 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 797870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1506.767 E(kin)=10868.325 temperature=501.945 | | Etotal =-12375.092 grad(E)=36.417 E(BOND)=3544.664 E(ANGL)=3250.386 | | E(DIHE)=2725.456 E(IMPR)=297.459 E(VDW )=648.095 E(ELEC)=-22988.038 | | E(HARM)=0.000 E(CDIH)=22.804 E(NCS )=0.000 E(NOE )=124.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1421.173 E(kin)=10848.988 temperature=501.052 | | Etotal =-12270.161 grad(E)=36.680 E(BOND)=3630.810 E(ANGL)=3279.453 | | E(DIHE)=2742.473 E(IMPR)=295.736 E(VDW )=548.027 E(ELEC)=-22928.030 | | E(HARM)=0.000 E(CDIH)=27.523 E(NCS )=0.000 E(NOE )=133.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.581 E(kin)=58.520 temperature=2.703 | | Etotal =68.330 grad(E)=0.298 E(BOND)=59.395 E(ANGL)=52.651 | | E(DIHE)=14.201 E(IMPR)=13.902 E(VDW )=57.892 E(ELEC)=101.745 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=11.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1019.779 E(kin)=10843.213 temperature=500.785 | | Etotal =-11862.992 grad(E)=37.063 E(BOND)=3687.838 E(ANGL)=3207.891 | | E(DIHE)=2868.809 E(IMPR)=282.751 E(VDW )=565.840 E(ELEC)=-22629.353 | | E(HARM)=0.000 E(CDIH)=27.804 E(NCS )=0.000 E(NOE )=125.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=333.040 E(kin)=93.136 temperature=4.301 | | Etotal =352.106 grad(E)=0.533 E(BOND)=90.092 E(ANGL)=102.175 | | E(DIHE)=152.580 E(IMPR)=23.225 E(VDW )=116.539 E(ELEC)=290.284 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=15.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1756.936 E(kin)=10860.397 temperature=501.579 | | Etotal =-12617.333 grad(E)=35.993 E(BOND)=3531.173 E(ANGL)=3156.822 | | E(DIHE)=2761.513 E(IMPR)=319.748 E(VDW )=584.568 E(ELEC)=-23121.048 | | E(HARM)=0.000 E(CDIH)=26.482 E(NCS )=0.000 E(NOE )=123.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1644.661 E(kin)=10855.424 temperature=501.349 | | Etotal =-12500.084 grad(E)=36.432 E(BOND)=3591.139 E(ANGL)=3253.232 | | E(DIHE)=2736.821 E(IMPR)=323.005 E(VDW )=629.871 E(ELEC)=-23172.030 | | E(HARM)=0.000 E(CDIH)=25.174 E(NCS )=0.000 E(NOE )=112.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.290 E(kin)=52.320 temperature=2.416 | | Etotal =103.059 grad(E)=0.249 E(BOND)=54.172 E(ANGL)=47.967 | | E(DIHE)=19.480 E(IMPR)=11.743 E(VDW )=21.763 E(ELEC)=71.278 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=18.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1123.926 E(kin)=10845.248 temperature=500.879 | | Etotal =-11969.174 grad(E)=36.958 E(BOND)=3671.721 E(ANGL)=3215.448 | | E(DIHE)=2846.811 E(IMPR)=289.460 E(VDW )=576.511 E(ELEC)=-22719.800 | | E(HARM)=0.000 E(CDIH)=27.366 E(NCS )=0.000 E(NOE )=123.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=384.936 E(kin)=87.782 temperature=4.054 | | Etotal =401.820 grad(E)=0.550 E(BOND)=92.475 E(ANGL)=96.793 | | E(DIHE)=147.930 E(IMPR)=26.411 E(VDW )=109.390 E(ELEC)=334.619 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=16.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1924.309 E(kin)=10860.454 temperature=501.581 | | Etotal =-12784.763 grad(E)=36.098 E(BOND)=3509.083 E(ANGL)=3290.263 | | E(DIHE)=2705.761 E(IMPR)=297.269 E(VDW )=546.520 E(ELEC)=-23271.121 | | E(HARM)=0.000 E(CDIH)=27.519 E(NCS )=0.000 E(NOE )=109.943 | | 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)=-1779.268 E(kin)=10847.929 temperature=501.003 | | Etotal =-12627.198 grad(E)=36.345 E(BOND)=3575.747 E(ANGL)=3248.202 | | E(DIHE)=2742.427 E(IMPR)=305.894 E(VDW )=583.155 E(ELEC)=-23244.049 | | E(HARM)=0.000 E(CDIH)=30.501 E(NCS )=0.000 E(NOE )=130.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.975 E(kin)=51.685 temperature=2.387 | | Etotal =88.738 grad(E)=0.173 E(BOND)=47.036 E(ANGL)=47.932 | | E(DIHE)=20.038 E(IMPR)=9.328 E(VDW )=45.600 E(ELEC)=36.342 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=12.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1217.546 E(kin)=10845.631 temperature=500.897 | | Etotal =-12063.178 grad(E)=36.871 E(BOND)=3658.011 E(ANGL)=3220.127 | | E(DIHE)=2831.899 E(IMPR)=291.808 E(VDW )=577.461 E(ELEC)=-22794.692 | | E(HARM)=0.000 E(CDIH)=27.814 E(NCS )=0.000 E(NOE )=124.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=424.335 E(kin)=83.590 temperature=3.861 | | Etotal =438.792 grad(E)=0.557 E(BOND)=93.669 E(ANGL)=92.141 | | E(DIHE)=141.946 E(IMPR)=25.365 E(VDW )=102.758 E(ELEC)=360.301 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=16.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 829212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2092.826 E(kin)=10781.847 temperature=497.951 | | Etotal =-12874.672 grad(E)=36.075 E(BOND)=3525.051 E(ANGL)=3254.061 | | E(DIHE)=2717.862 E(IMPR)=284.757 E(VDW )=612.647 E(ELEC)=-23412.921 | | E(HARM)=0.000 E(CDIH)=20.429 E(NCS )=0.000 E(NOE )=123.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2055.338 E(kin)=10846.294 temperature=500.927 | | Etotal =-12901.632 grad(E)=36.101 E(BOND)=3524.835 E(ANGL)=3200.920 | | E(DIHE)=2702.620 E(IMPR)=299.684 E(VDW )=536.371 E(ELEC)=-23317.780 | | E(HARM)=0.000 E(CDIH)=31.103 E(NCS )=0.000 E(NOE )=120.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.621 E(kin)=43.472 temperature=2.008 | | Etotal =57.333 grad(E)=0.170 E(BOND)=48.714 E(ANGL)=53.541 | | E(DIHE)=10.815 E(IMPR)=7.131 E(VDW )=43.550 E(ELEC)=44.392 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=10.085 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1322.270 E(kin)=10845.714 temperature=500.900 | | Etotal =-12167.984 grad(E)=36.774 E(BOND)=3641.364 E(ANGL)=3217.726 | | E(DIHE)=2815.739 E(IMPR)=292.792 E(VDW )=572.324 E(ELEC)=-22860.078 | | E(HARM)=0.000 E(CDIH)=28.225 E(NCS )=0.000 E(NOE )=123.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=484.543 E(kin)=79.688 temperature=3.680 | | Etotal =495.755 grad(E)=0.583 E(BOND)=99.567 E(ANGL)=88.473 | | E(DIHE)=139.545 E(IMPR)=24.002 E(VDW )=98.291 E(ELEC)=379.161 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=15.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 838937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 841929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2227.497 E(kin)=10734.749 temperature=495.776 | | Etotal =-12962.246 grad(E)=36.136 E(BOND)=3569.658 E(ANGL)=3205.022 | | E(DIHE)=2739.011 E(IMPR)=279.541 E(VDW )=552.068 E(ELEC)=-23443.499 | | E(HARM)=0.000 E(CDIH)=20.867 E(NCS )=0.000 E(NOE )=115.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.990 E(kin)=10841.315 temperature=500.697 | | Etotal =-12997.305 grad(E)=35.976 E(BOND)=3508.085 E(ANGL)=3179.425 | | E(DIHE)=2743.411 E(IMPR)=292.800 E(VDW )=529.682 E(ELEC)=-23394.586 | | E(HARM)=0.000 E(CDIH)=27.139 E(NCS )=0.000 E(NOE )=116.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.935 E(kin)=51.300 temperature=2.369 | | Etotal =71.270 grad(E)=0.196 E(BOND)=54.349 E(ANGL)=37.922 | | E(DIHE)=9.332 E(IMPR)=8.689 E(VDW )=68.021 E(ELEC)=42.858 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=9.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1414.906 E(kin)=10845.225 temperature=500.878 | | Etotal =-12260.131 grad(E)=36.686 E(BOND)=3626.555 E(ANGL)=3213.471 | | E(DIHE)=2807.703 E(IMPR)=292.793 E(VDW )=567.586 E(ELEC)=-22919.468 | | E(HARM)=0.000 E(CDIH)=28.104 E(NCS )=0.000 E(NOE )=123.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=526.943 E(kin)=77.064 temperature=3.559 | | Etotal =535.684 grad(E)=0.607 E(BOND)=104.378 E(ANGL)=85.220 | | E(DIHE)=133.550 E(IMPR)=22.814 E(VDW )=96.339 E(ELEC)=395.235 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=15.492 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 852468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 854762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 859910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 862204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2258.886 E(kin)=10836.945 temperature=500.495 | | Etotal =-13095.831 grad(E)=35.610 E(BOND)=3480.603 E(ANGL)=3271.464 | | E(DIHE)=2691.889 E(IMPR)=335.111 E(VDW )=497.264 E(ELEC)=-23500.087 | | E(HARM)=0.000 E(CDIH)=30.979 E(NCS )=0.000 E(NOE )=96.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2253.972 E(kin)=10831.149 temperature=500.228 | | Etotal =-13085.122 grad(E)=35.912 E(BOND)=3500.071 E(ANGL)=3201.924 | | E(DIHE)=2711.533 E(IMPR)=312.948 E(VDW )=536.200 E(ELEC)=-23489.542 | | E(HARM)=0.000 E(CDIH)=29.411 E(NCS )=0.000 E(NOE )=112.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.014 E(kin)=60.621 temperature=2.800 | | Etotal =64.899 grad(E)=0.221 E(BOND)=47.119 E(ANGL)=36.191 | | E(DIHE)=17.396 E(IMPR)=11.337 E(VDW )=23.833 E(ELEC)=22.304 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=10.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1498.813 E(kin)=10843.818 temperature=500.813 | | Etotal =-12342.630 grad(E)=36.608 E(BOND)=3613.907 E(ANGL)=3212.316 | | E(DIHE)=2798.086 E(IMPR)=294.808 E(VDW )=564.448 E(ELEC)=-22976.475 | | E(HARM)=0.000 E(CDIH)=28.235 E(NCS )=0.000 E(NOE )=122.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=559.817 E(kin)=75.699 temperature=3.496 | | Etotal =565.630 grad(E)=0.625 E(BOND)=107.084 E(ANGL)=81.726 | | E(DIHE)=130.056 E(IMPR)=22.756 E(VDW )=92.188 E(ELEC)=412.175 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=15.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 865381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2208.304 E(kin)=10795.712 temperature=498.591 | | Etotal =-13004.016 grad(E)=36.082 E(BOND)=3581.283 E(ANGL)=3203.623 | | E(DIHE)=2691.158 E(IMPR)=312.849 E(VDW )=462.459 E(ELEC)=-23401.990 | | E(HARM)=0.000 E(CDIH)=26.049 E(NCS )=0.000 E(NOE )=120.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2254.058 E(kin)=10820.435 temperature=499.733 | | Etotal =-13074.493 grad(E)=35.979 E(BOND)=3515.997 E(ANGL)=3229.880 | | E(DIHE)=2694.629 E(IMPR)=319.207 E(VDW )=511.965 E(ELEC)=-23480.420 | | E(HARM)=0.000 E(CDIH)=28.409 E(NCS )=0.000 E(NOE )=105.841 | | 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)=29.709 E(kin)=65.610 temperature=3.030 | | Etotal =72.069 grad(E)=0.299 E(BOND)=63.010 E(ANGL)=41.230 | | E(DIHE)=7.559 E(IMPR)=9.797 E(VDW )=16.306 E(ELEC)=35.489 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=7.934 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1567.471 E(kin)=10841.692 temperature=500.715 | | Etotal =-12409.163 grad(E)=36.551 E(BOND)=3605.006 E(ANGL)=3213.913 | | E(DIHE)=2788.681 E(IMPR)=297.026 E(VDW )=559.677 E(ELEC)=-23022.289 | | E(HARM)=0.000 E(CDIH)=28.251 E(NCS )=0.000 E(NOE )=120.573 | | 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 550 steps ----------------------- | E(kin)+E(total)=576.303 E(kin)=75.139 temperature=3.470 | | Etotal =579.302 grad(E)=0.629 E(BOND)=107.600 E(ANGL)=79.069 | | E(DIHE)=127.541 E(IMPR)=22.993 E(VDW )=89.319 E(ELEC)=418.983 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=15.587 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 875901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2356.837 E(kin)=10889.788 temperature=502.936 | | Etotal =-13246.624 grad(E)=35.571 E(BOND)=3416.035 E(ANGL)=3222.175 | | E(DIHE)=2663.207 E(IMPR)=311.753 E(VDW )=412.119 E(ELEC)=-23421.531 | | E(HARM)=0.000 E(CDIH)=19.246 E(NCS )=0.000 E(NOE )=130.371 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.641 E(kin)=10845.518 temperature=500.891 | | Etotal =-13157.159 grad(E)=35.951 E(BOND)=3489.770 E(ANGL)=3202.207 | | E(DIHE)=2680.005 E(IMPR)=314.275 E(VDW )=375.696 E(ELEC)=-23366.245 | | E(HARM)=0.000 E(CDIH)=30.855 E(NCS )=0.000 E(NOE )=116.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.701 E(kin)=55.308 temperature=2.554 | | Etotal =67.848 grad(E)=0.215 E(BOND)=50.619 E(ANGL)=33.885 | | E(DIHE)=9.489 E(IMPR)=6.778 E(VDW )=43.239 E(ELEC)=49.635 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=10.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1629.485 E(kin)=10842.011 temperature=500.729 | | Etotal =-12471.496 grad(E)=36.501 E(BOND)=3595.403 E(ANGL)=3212.937 | | E(DIHE)=2779.624 E(IMPR)=298.464 E(VDW )=544.345 E(ELEC)=-23050.952 | | E(HARM)=0.000 E(CDIH)=28.468 E(NCS )=0.000 E(NOE )=120.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=589.091 E(kin)=73.698 temperature=3.404 | | Etotal =592.240 grad(E)=0.628 E(BOND)=108.816 E(ANGL)=76.401 | | E(DIHE)=125.781 E(IMPR)=22.610 E(VDW )=100.272 E(ELEC)=412.505 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=15.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 888989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2580.041 E(kin)=10836.972 temperature=500.497 | | Etotal =-13417.014 grad(E)=35.917 E(BOND)=3539.852 E(ANGL)=3172.886 | | E(DIHE)=2670.806 E(IMPR)=294.308 E(VDW )=411.344 E(ELEC)=-23632.751 | | E(HARM)=0.000 E(CDIH)=30.737 E(NCS )=0.000 E(NOE )=95.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2413.848 E(kin)=10854.689 temperature=501.315 | | Etotal =-13268.538 grad(E)=35.920 E(BOND)=3509.885 E(ANGL)=3220.461 | | E(DIHE)=2688.878 E(IMPR)=300.250 E(VDW )=468.312 E(ELEC)=-23596.894 | | E(HARM)=0.000 E(CDIH)=31.445 E(NCS )=0.000 E(NOE )=109.124 | | 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)=82.885 E(kin)=48.703 temperature=2.249 | | Etotal =109.246 grad(E)=0.163 E(BOND)=54.730 E(ANGL)=35.676 | | E(DIHE)=13.449 E(IMPR)=5.606 E(VDW )=45.870 E(ELEC)=61.419 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=16.551 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1689.821 E(kin)=10842.986 temperature=500.774 | | Etotal =-12532.807 grad(E)=36.456 E(BOND)=3588.825 E(ANGL)=3213.516 | | E(DIHE)=2772.644 E(IMPR)=298.601 E(VDW )=538.496 E(ELEC)=-23092.947 | | E(HARM)=0.000 E(CDIH)=28.697 E(NCS )=0.000 E(NOE )=119.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=603.777 E(kin)=72.163 temperature=3.333 | | Etotal =608.107 grad(E)=0.625 E(BOND)=108.073 E(ANGL)=74.095 | | E(DIHE)=123.298 E(IMPR)=21.783 E(VDW )=99.264 E(ELEC)=422.522 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=15.668 | | 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 899750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2606.501 E(kin)=10798.331 temperature=498.712 | | Etotal =-13404.832 grad(E)=36.228 E(BOND)=3507.371 E(ANGL)=3193.400 | | E(DIHE)=2634.688 E(IMPR)=317.748 E(VDW )=401.321 E(ELEC)=-23579.963 | | E(HARM)=0.000 E(CDIH)=24.148 E(NCS )=0.000 E(NOE )=96.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.933 E(kin)=10829.868 temperature=500.169 | | Etotal =-13433.801 grad(E)=35.785 E(BOND)=3478.972 E(ANGL)=3175.944 | | E(DIHE)=2656.788 E(IMPR)=307.022 E(VDW )=435.326 E(ELEC)=-23623.555 | | E(HARM)=0.000 E(CDIH)=29.357 E(NCS )=0.000 E(NOE )=106.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.766 E(kin)=58.063 temperature=2.682 | | Etotal =58.065 grad(E)=0.246 E(BOND)=46.371 E(ANGL)=35.754 | | E(DIHE)=17.331 E(IMPR)=8.227 E(VDW )=23.759 E(ELEC)=54.974 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=9.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1755.115 E(kin)=10842.049 temperature=500.731 | | Etotal =-12597.164 grad(E)=36.408 E(BOND)=3580.978 E(ANGL)=3210.832 | | E(DIHE)=2764.368 E(IMPR)=299.203 E(VDW )=531.127 E(ELEC)=-23130.848 | | E(HARM)=0.000 E(CDIH)=28.744 E(NCS )=0.000 E(NOE )=118.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=627.659 E(kin)=71.329 temperature=3.294 | | Etotal =630.448 grad(E)=0.630 E(BOND)=108.625 E(ANGL)=72.683 | | E(DIHE)=122.590 E(IMPR)=21.217 E(VDW )=99.478 E(ELEC)=429.724 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=15.690 | | 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 910365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2659.644 E(kin)=10864.084 temperature=501.749 | | Etotal =-13523.728 grad(E)=35.585 E(BOND)=3459.444 E(ANGL)=3191.460 | | E(DIHE)=2654.722 E(IMPR)=308.081 E(VDW )=441.132 E(ELEC)=-23695.471 | | E(HARM)=0.000 E(CDIH)=28.429 E(NCS )=0.000 E(NOE )=88.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2626.148 E(kin)=10832.054 temperature=500.270 | | Etotal =-13458.202 grad(E)=35.738 E(BOND)=3466.767 E(ANGL)=3159.488 | | E(DIHE)=2644.538 E(IMPR)=305.872 E(VDW )=434.866 E(ELEC)=-23597.771 | | E(HARM)=0.000 E(CDIH)=27.535 E(NCS )=0.000 E(NOE )=100.503 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.571 E(kin)=51.897 temperature=2.397 | | Etotal =55.411 grad(E)=0.196 E(BOND)=53.290 E(ANGL)=39.261 | | E(DIHE)=14.169 E(IMPR)=9.498 E(VDW )=36.798 E(ELEC)=49.223 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=11.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1813.184 E(kin)=10841.383 temperature=500.700 | | Etotal =-12654.566 grad(E)=36.364 E(BOND)=3573.364 E(ANGL)=3207.409 | | E(DIHE)=2756.380 E(IMPR)=299.647 E(VDW )=524.709 E(ELEC)=-23161.976 | | E(HARM)=0.000 E(CDIH)=28.663 E(NCS )=0.000 E(NOE )=117.237 | | 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 750 steps ----------------------- | E(kin)+E(total)=644.156 E(kin)=70.245 temperature=3.244 | | Etotal =645.989 grad(E)=0.633 E(BOND)=109.608 E(ANGL)=72.093 | | E(DIHE)=122.202 E(IMPR)=20.711 E(VDW )=99.514 E(ELEC)=431.369 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=16.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 918156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2906.554 E(kin)=10772.086 temperature=497.500 | | Etotal =-13678.640 grad(E)=35.569 E(BOND)=3505.837 E(ANGL)=3114.891 | | E(DIHE)=2657.084 E(IMPR)=316.910 E(VDW )=417.632 E(ELEC)=-23847.725 | | E(HARM)=0.000 E(CDIH)=36.831 E(NCS )=0.000 E(NOE )=119.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2799.422 E(kin)=10854.415 temperature=501.302 | | Etotal =-13653.837 grad(E)=35.688 E(BOND)=3447.813 E(ANGL)=3132.298 | | E(DIHE)=2676.725 E(IMPR)=320.362 E(VDW )=432.048 E(ELEC)=-23797.474 | | E(HARM)=0.000 E(CDIH)=33.556 E(NCS )=0.000 E(NOE )=100.835 | | 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)=69.341 E(kin)=66.197 temperature=3.057 | | Etotal =83.851 grad(E)=0.251 E(BOND)=48.547 E(ANGL)=47.112 | | E(DIHE)=14.727 E(IMPR)=10.201 E(VDW )=35.618 E(ELEC)=69.160 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=11.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1874.824 E(kin)=10842.197 temperature=500.738 | | Etotal =-12717.021 grad(E)=36.321 E(BOND)=3565.517 E(ANGL)=3202.715 | | E(DIHE)=2751.401 E(IMPR)=300.942 E(VDW )=518.918 E(ELEC)=-23201.695 | | E(HARM)=0.000 E(CDIH)=28.969 E(NCS )=0.000 E(NOE )=116.212 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=668.054 E(kin)=70.070 temperature=3.236 | | Etotal =670.946 grad(E)=0.637 E(BOND)=111.058 E(ANGL)=73.088 | | E(DIHE)=119.939 E(IMPR)=20.827 E(VDW )=99.330 E(ELEC)=445.434 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=16.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 925031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2694.971 E(kin)=10813.241 temperature=499.401 | | Etotal =-13508.212 grad(E)=35.356 E(BOND)=3492.162 E(ANGL)=3174.733 | | E(DIHE)=2686.342 E(IMPR)=297.065 E(VDW )=371.082 E(ELEC)=-23667.488 | | E(HARM)=0.000 E(CDIH)=24.951 E(NCS )=0.000 E(NOE )=112.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.023 E(kin)=10800.085 temperature=498.793 | | Etotal =-13584.107 grad(E)=35.672 E(BOND)=3445.451 E(ANGL)=3199.832 | | E(DIHE)=2660.660 E(IMPR)=303.179 E(VDW )=407.540 E(ELEC)=-23744.404 | | E(HARM)=0.000 E(CDIH)=31.014 E(NCS )=0.000 E(NOE )=112.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.180 E(kin)=50.792 temperature=2.346 | | Etotal =67.685 grad(E)=0.206 E(BOND)=42.695 E(ANGL)=42.151 | | E(DIHE)=15.851 E(IMPR)=5.934 E(VDW )=34.220 E(ELEC)=69.677 | | E(HARM)=0.000 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=6.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1928.306 E(kin)=10839.720 temperature=500.624 | | Etotal =-12768.026 grad(E)=36.283 E(BOND)=3558.454 E(ANGL)=3202.545 | | E(DIHE)=2746.064 E(IMPR)=301.074 E(VDW )=512.366 E(ELEC)=-23233.619 | | E(HARM)=0.000 E(CDIH)=29.089 E(NCS )=0.000 E(NOE )=116.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=682.611 E(kin)=69.792 temperature=3.223 | | Etotal =682.335 grad(E)=0.639 E(BOND)=111.864 E(ANGL)=71.642 | | E(DIHE)=118.363 E(IMPR)=20.263 E(VDW )=100.209 E(ELEC)=450.924 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=15.969 | | 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 930275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2850.590 E(kin)=10730.773 temperature=495.592 | | Etotal =-13581.363 grad(E)=35.647 E(BOND)=3504.405 E(ANGL)=3178.665 | | E(DIHE)=2624.483 E(IMPR)=319.254 E(VDW )=447.184 E(ELEC)=-23791.728 | | E(HARM)=0.000 E(CDIH)=34.964 E(NCS )=0.000 E(NOE )=101.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2788.103 E(kin)=10844.901 temperature=500.863 | | Etotal =-13633.004 grad(E)=35.646 E(BOND)=3445.506 E(ANGL)=3203.953 | | E(DIHE)=2631.730 E(IMPR)=303.727 E(VDW )=337.622 E(ELEC)=-23703.245 | | E(HARM)=0.000 E(CDIH)=30.433 E(NCS )=0.000 E(NOE )=117.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.972 E(kin)=63.405 temperature=2.928 | | Etotal =92.766 grad(E)=0.215 E(BOND)=48.456 E(ANGL)=58.331 | | E(DIHE)=15.908 E(IMPR)=13.579 E(VDW )=44.208 E(ELEC)=84.965 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=7.433 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1976.072 E(kin)=10840.008 temperature=500.637 | | Etotal =-12816.080 grad(E)=36.248 E(BOND)=3552.179 E(ANGL)=3202.623 | | E(DIHE)=2739.712 E(IMPR)=301.221 E(VDW )=502.658 E(ELEC)=-23259.709 | | E(HARM)=0.000 E(CDIH)=29.164 E(NCS )=0.000 E(NOE )=116.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=692.266 E(kin)=69.463 temperature=3.208 | | Etotal =692.424 grad(E)=0.640 E(BOND)=112.331 E(ANGL)=70.969 | | E(DIHE)=118.031 E(IMPR)=19.960 E(VDW )=105.805 E(ELEC)=451.674 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=15.620 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2865.918 E(kin)=10885.994 temperature=502.761 | | Etotal =-13751.912 grad(E)=35.314 E(BOND)=3395.510 E(ANGL)=3088.353 | | E(DIHE)=2615.922 E(IMPR)=312.122 E(VDW )=266.965 E(ELEC)=-23580.815 | | E(HARM)=0.000 E(CDIH)=29.662 E(NCS )=0.000 E(NOE )=120.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2833.476 E(kin)=10831.181 temperature=500.229 | | Etotal =-13664.657 grad(E)=35.597 E(BOND)=3437.934 E(ANGL)=3166.401 | | E(DIHE)=2615.847 E(IMPR)=318.986 E(VDW )=384.074 E(ELEC)=-23725.890 | | E(HARM)=0.000 E(CDIH)=31.981 E(NCS )=0.000 E(NOE )=106.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.937 E(kin)=60.091 temperature=2.775 | | Etotal =68.471 grad(E)=0.305 E(BOND)=43.449 E(ANGL)=56.498 | | E(DIHE)=9.551 E(IMPR)=4.749 E(VDW )=62.857 E(ELEC)=86.439 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=5.780 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2021.199 E(kin)=10839.543 temperature=500.615 | | Etotal =-12860.742 grad(E)=36.213 E(BOND)=3546.166 E(ANGL)=3200.717 | | E(DIHE)=2733.193 E(IMPR)=302.156 E(VDW )=496.417 E(ELEC)=-23284.245 | | E(HARM)=0.000 E(CDIH)=29.312 E(NCS )=0.000 E(NOE )=115.541 | | 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 950 steps ----------------------- | E(kin)+E(total)=700.518 E(kin)=69.029 temperature=3.188 | | Etotal =700.263 grad(E)=0.643 E(BOND)=112.713 E(ANGL)=70.746 | | E(DIHE)=118.186 E(IMPR)=19.858 E(VDW )=107.306 E(ELEC)=452.218 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=15.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 937509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2866.568 E(kin)=10736.634 temperature=495.863 | | Etotal =-13603.202 grad(E)=35.901 E(BOND)=3435.164 E(ANGL)=3241.083 | | E(DIHE)=2637.029 E(IMPR)=294.071 E(VDW )=259.131 E(ELEC)=-23605.162 | | E(HARM)=0.000 E(CDIH)=24.518 E(NCS )=0.000 E(NOE )=110.963 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2827.250 E(kin)=10825.607 temperature=499.972 | | Etotal =-13652.857 grad(E)=35.610 E(BOND)=3439.202 E(ANGL)=3173.636 | | E(DIHE)=2625.078 E(IMPR)=296.720 E(VDW )=286.336 E(ELEC)=-23618.712 | | E(HARM)=0.000 E(CDIH)=28.282 E(NCS )=0.000 E(NOE )=116.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.879 E(kin)=80.615 temperature=3.723 | | Etotal =91.855 grad(E)=0.355 E(BOND)=41.347 E(ANGL)=66.218 | | E(DIHE)=10.587 E(IMPR)=7.492 E(VDW )=19.473 E(ELEC)=53.858 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2061.501 E(kin)=10838.847 temperature=500.583 | | Etotal =-12900.348 grad(E)=36.183 E(BOND)=3540.818 E(ANGL)=3199.363 | | E(DIHE)=2727.787 E(IMPR)=301.884 E(VDW )=485.913 E(ELEC)=-23300.968 | | E(HARM)=0.000 E(CDIH)=29.261 E(NCS )=0.000 E(NOE )=115.594 | | 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 1000 steps ----------------------- | E(kin)+E(total)=705.113 E(kin)=69.721 temperature=3.220 | | Etotal =704.326 grad(E)=0.646 E(BOND)=112.686 E(ANGL)=70.773 | | E(DIHE)=117.602 E(IMPR)=19.464 E(VDW )=114.255 E(ELEC)=446.917 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=15.076 | | 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 938886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2804.415 E(kin)=10826.290 temperature=500.003 | | Etotal =-13630.705 grad(E)=36.163 E(BOND)=3374.347 E(ANGL)=3221.458 | | E(DIHE)=2617.661 E(IMPR)=274.516 E(VDW )=331.746 E(ELEC)=-23607.950 | | E(HARM)=0.000 E(CDIH)=29.703 E(NCS )=0.000 E(NOE )=127.814 | | 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)=-2867.212 E(kin)=10821.930 temperature=499.802 | | Etotal =-13689.142 grad(E)=35.645 E(BOND)=3444.206 E(ANGL)=3178.100 | | E(DIHE)=2625.282 E(IMPR)=297.565 E(VDW )=285.870 E(ELEC)=-23658.714 | | E(HARM)=0.000 E(CDIH)=26.700 E(NCS )=0.000 E(NOE )=111.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.232 E(kin)=65.785 temperature=3.038 | | Etotal =74.450 grad(E)=0.358 E(BOND)=46.200 E(ANGL)=64.989 | | E(DIHE)=10.948 E(IMPR)=10.967 E(VDW )=79.038 E(ELEC)=60.416 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=9.297 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2099.869 E(kin)=10838.041 temperature=500.546 | | Etotal =-12937.910 grad(E)=36.158 E(BOND)=3536.218 E(ANGL)=3198.350 | | E(DIHE)=2722.906 E(IMPR)=301.679 E(VDW )=476.387 E(ELEC)=-23318.004 | | E(HARM)=0.000 E(CDIH)=29.139 E(NCS )=0.000 E(NOE )=115.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=709.225 E(kin)=69.632 temperature=3.216 | | Etotal =707.767 grad(E)=0.645 E(BOND)=112.331 E(ANGL)=70.653 | | E(DIHE)=116.850 E(IMPR)=19.167 E(VDW )=120.602 E(ELEC)=442.946 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=14.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2925.524 E(kin)=10796.540 temperature=498.629 | | Etotal =-13722.064 grad(E)=36.061 E(BOND)=3456.744 E(ANGL)=3174.813 | | E(DIHE)=2646.900 E(IMPR)=295.148 E(VDW )=305.891 E(ELEC)=-23720.941 | | E(HARM)=0.000 E(CDIH)=21.505 E(NCS )=0.000 E(NOE )=97.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2873.518 E(kin)=10842.449 temperature=500.750 | | Etotal =-13715.967 grad(E)=35.538 E(BOND)=3443.750 E(ANGL)=3160.276 | | E(DIHE)=2634.791 E(IMPR)=285.481 E(VDW )=257.609 E(ELEC)=-23636.240 | | E(HARM)=0.000 E(CDIH)=27.056 E(NCS )=0.000 E(NOE )=111.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.862 E(kin)=74.250 temperature=3.429 | | Etotal =82.014 grad(E)=0.439 E(BOND)=46.024 E(ANGL)=57.249 | | E(DIHE)=13.506 E(IMPR)=9.555 E(VDW )=31.506 E(ELEC)=65.461 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=8.440 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2135.034 E(kin)=10838.241 temperature=500.555 | | Etotal =-12973.276 grad(E)=36.130 E(BOND)=3532.015 E(ANGL)=3196.620 | | E(DIHE)=2718.900 E(IMPR)=300.942 E(VDW )=466.443 E(ELEC)=-23332.469 | | E(HARM)=0.000 E(CDIH)=29.044 E(NCS )=0.000 E(NOE )=115.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=711.432 E(kin)=69.854 temperature=3.226 | | Etotal =710.448 grad(E)=0.650 E(BOND)=111.857 E(ANGL)=70.547 | | E(DIHE)=115.665 E(IMPR)=19.137 E(VDW )=126.513 E(ELEC)=438.032 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=14.668 | | 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 942377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2903.473 E(kin)=10763.030 temperature=497.082 | | Etotal =-13666.503 grad(E)=35.478 E(BOND)=3375.848 E(ANGL)=3171.088 | | E(DIHE)=2691.037 E(IMPR)=299.888 E(VDW )=294.513 E(ELEC)=-23649.480 | | E(HARM)=0.000 E(CDIH)=42.006 E(NCS )=0.000 E(NOE )=108.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2922.028 E(kin)=10819.505 temperature=499.690 | | Etotal =-13741.533 grad(E)=35.461 E(BOND)=3423.990 E(ANGL)=3184.646 | | E(DIHE)=2661.687 E(IMPR)=303.368 E(VDW )=253.968 E(ELEC)=-23706.216 | | E(HARM)=0.000 E(CDIH)=29.301 E(NCS )=0.000 E(NOE )=107.725 | | 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)=24.281 E(kin)=64.074 temperature=2.959 | | Etotal =69.573 grad(E)=0.352 E(BOND)=60.601 E(ANGL)=56.957 | | E(DIHE)=12.432 E(IMPR)=5.962 E(VDW )=37.276 E(ELEC)=47.101 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=10.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2169.252 E(kin)=10837.427 temperature=500.518 | | Etotal =-13006.678 grad(E)=36.100 E(BOND)=3527.318 E(ANGL)=3196.099 | | E(DIHE)=2716.413 E(IMPR)=301.048 E(VDW )=457.205 E(ELEC)=-23348.719 | | E(HARM)=0.000 E(CDIH)=29.055 E(NCS )=0.000 E(NOE )=114.903 | | 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 1150 steps ----------------------- | E(kin)+E(total)=714.082 E(kin)=69.718 temperature=3.220 | | Etotal =712.424 grad(E)=0.654 E(BOND)=112.308 E(ANGL)=70.053 | | E(DIHE)=113.753 E(IMPR)=18.764 E(VDW )=131.330 E(ELEC)=435.242 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=14.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 942876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2771.318 E(kin)=10760.759 temperature=496.977 | | Etotal =-13532.077 grad(E)=36.065 E(BOND)=3543.113 E(ANGL)=3210.393 | | E(DIHE)=2633.788 E(IMPR)=309.042 E(VDW )=289.451 E(ELEC)=-23647.935 | | E(HARM)=0.000 E(CDIH)=27.452 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2810.615 E(kin)=10811.767 temperature=499.333 | | Etotal =-13622.382 grad(E)=35.606 E(BOND)=3441.860 E(ANGL)=3197.613 | | E(DIHE)=2654.146 E(IMPR)=300.225 E(VDW )=293.313 E(ELEC)=-23644.393 | | E(HARM)=0.000 E(CDIH)=26.184 E(NCS )=0.000 E(NOE )=108.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.914 E(kin)=45.515 temperature=2.102 | | Etotal =51.508 grad(E)=0.220 E(BOND)=51.640 E(ANGL)=39.234 | | E(DIHE)=24.451 E(IMPR)=5.394 E(VDW )=29.329 E(ELEC)=37.164 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2195.975 E(kin)=10836.358 temperature=500.468 | | Etotal =-13032.333 grad(E)=36.080 E(BOND)=3523.757 E(ANGL)=3196.162 | | E(DIHE)=2713.818 E(IMPR)=301.013 E(VDW )=450.376 E(ELEC)=-23361.039 | | E(HARM)=0.000 E(CDIH)=28.936 E(NCS )=0.000 E(NOE )=114.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=710.738 E(kin)=69.070 temperature=3.190 | | Etotal =708.271 grad(E)=0.650 E(BOND)=111.759 E(ANGL)=69.045 | | E(DIHE)=112.162 E(IMPR)=18.403 E(VDW )=132.806 E(ELEC)=430.222 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=14.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 941731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2871.861 E(kin)=10883.456 temperature=502.644 | | Etotal =-13755.317 grad(E)=35.545 E(BOND)=3428.081 E(ANGL)=3234.597 | | E(DIHE)=2647.543 E(IMPR)=304.517 E(VDW )=272.418 E(ELEC)=-23773.440 | | E(HARM)=0.000 E(CDIH)=25.592 E(NCS )=0.000 E(NOE )=105.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2835.396 E(kin)=10840.586 temperature=500.664 | | Etotal =-13675.982 grad(E)=35.668 E(BOND)=3444.793 E(ANGL)=3213.013 | | E(DIHE)=2641.283 E(IMPR)=303.316 E(VDW )=235.133 E(ELEC)=-23655.489 | | E(HARM)=0.000 E(CDIH)=28.737 E(NCS )=0.000 E(NOE )=113.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.126 E(kin)=48.755 temperature=2.252 | | Etotal =59.959 grad(E)=0.251 E(BOND)=48.994 E(ANGL)=38.141 | | E(DIHE)=4.566 E(IMPR)=7.222 E(VDW )=24.260 E(ELEC)=51.146 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=8.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2221.552 E(kin)=10836.527 temperature=500.476 | | Etotal =-13058.079 grad(E)=36.063 E(BOND)=3520.599 E(ANGL)=3196.836 | | E(DIHE)=2710.917 E(IMPR)=301.106 E(VDW )=441.766 E(ELEC)=-23372.817 | | E(HARM)=0.000 E(CDIH)=28.928 E(NCS )=0.000 E(NOE )=114.587 | | 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 1250 steps ----------------------- | E(kin)+E(total)=707.607 E(kin)=68.378 temperature=3.158 | | Etotal =705.432 grad(E)=0.644 E(BOND)=111.023 E(ANGL)=68.159 | | E(DIHE)=110.815 E(IMPR)=18.094 E(VDW )=136.874 E(ELEC)=425.583 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=14.222 | | 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 939729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2856.556 E(kin)=10833.277 temperature=500.326 | | Etotal =-13689.834 grad(E)=35.283 E(BOND)=3408.732 E(ANGL)=3198.400 | | E(DIHE)=2633.988 E(IMPR)=302.233 E(VDW )=320.034 E(ELEC)=-23682.791 | | E(HARM)=0.000 E(CDIH)=25.792 E(NCS )=0.000 E(NOE )=103.778 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2859.481 E(kin)=10822.520 temperature=499.829 | | Etotal =-13682.001 grad(E)=35.680 E(BOND)=3443.560 E(ANGL)=3194.139 | | E(DIHE)=2625.944 E(IMPR)=297.165 E(VDW )=277.548 E(ELEC)=-23664.727 | | E(HARM)=0.000 E(CDIH)=31.285 E(NCS )=0.000 E(NOE )=113.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.181 E(kin)=47.024 temperature=2.172 | | Etotal =49.431 grad(E)=0.258 E(BOND)=53.452 E(ANGL)=34.452 | | E(DIHE)=13.760 E(IMPR)=11.446 E(VDW )=33.863 E(ELEC)=40.073 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=7.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2246.088 E(kin)=10835.988 temperature=500.451 | | Etotal =-13082.076 grad(E)=36.049 E(BOND)=3517.636 E(ANGL)=3196.733 | | E(DIHE)=2707.649 E(IMPR)=300.954 E(VDW )=435.450 E(ELEC)=-23384.044 | | E(HARM)=0.000 E(CDIH)=29.018 E(NCS )=0.000 E(NOE )=114.529 | | 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 1300 steps ----------------------- | E(kin)+E(total)=704.636 E(kin)=67.735 temperature=3.128 | | Etotal =702.129 grad(E)=0.638 E(BOND)=110.369 E(ANGL)=67.178 | | E(DIHE)=109.918 E(IMPR)=17.900 E(VDW )=138.041 E(ELEC)=421.151 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=14.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 937106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2665.385 E(kin)=10868.941 temperature=501.973 | | Etotal =-13534.326 grad(E)=35.254 E(BOND)=3460.564 E(ANGL)=3210.466 | | E(DIHE)=2595.043 E(IMPR)=280.158 E(VDW )=161.273 E(ELEC)=-23423.804 | | E(HARM)=0.000 E(CDIH)=46.383 E(NCS )=0.000 E(NOE )=135.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2765.503 E(kin)=10801.801 temperature=498.872 | | Etotal =-13567.304 grad(E)=35.685 E(BOND)=3440.237 E(ANGL)=3196.254 | | E(DIHE)=2629.794 E(IMPR)=298.792 E(VDW )=169.882 E(ELEC)=-23430.039 | | E(HARM)=0.000 E(CDIH)=29.272 E(NCS )=0.000 E(NOE )=98.503 | | 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 50 steps ----------------------- | E(kin)+E(total)=71.258 E(kin)=69.284 temperature=3.200 | | Etotal =103.674 grad(E)=0.413 E(BOND)=55.297 E(ANGL)=57.628 | | E(DIHE)=9.548 E(IMPR)=9.475 E(VDW )=58.927 E(ELEC)=96.709 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=12.870 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2265.325 E(kin)=10834.722 temperature=500.393 | | Etotal =-13100.047 grad(E)=36.035 E(BOND)=3514.769 E(ANGL)=3196.715 | | E(DIHE)=2704.765 E(IMPR)=300.874 E(VDW )=425.614 E(ELEC)=-23385.748 | | E(HARM)=0.000 E(CDIH)=29.028 E(NCS )=0.000 E(NOE )=113.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=698.522 E(kin)=68.100 temperature=3.145 | | Etotal =695.357 grad(E)=0.634 E(BOND)=109.805 E(ANGL)=66.849 | | E(DIHE)=108.876 E(IMPR)=17.665 E(VDW )=144.891 E(ELEC)=413.788 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=14.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2859.965 E(kin)=10879.620 temperature=502.466 | | Etotal =-13739.585 grad(E)=35.403 E(BOND)=3480.555 E(ANGL)=3146.502 | | E(DIHE)=2608.077 E(IMPR)=284.590 E(VDW )=191.891 E(ELEC)=-23574.087 | | E(HARM)=0.000 E(CDIH)=28.339 E(NCS )=0.000 E(NOE )=94.548 | | 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)=-2695.491 E(kin)=10853.872 temperature=501.277 | | Etotal =-13549.362 grad(E)=35.771 E(BOND)=3460.523 E(ANGL)=3234.797 | | E(DIHE)=2609.990 E(IMPR)=284.621 E(VDW )=175.897 E(ELEC)=-23461.438 | | E(HARM)=0.000 E(CDIH)=30.208 E(NCS )=0.000 E(NOE )=116.039 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.601 E(kin)=54.556 temperature=2.520 | | Etotal =94.327 grad(E)=0.228 E(BOND)=48.241 E(ANGL)=44.116 | | E(DIHE)=12.769 E(IMPR)=2.117 E(VDW )=44.229 E(ELEC)=73.266 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=19.298 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2280.688 E(kin)=10835.406 temperature=500.424 | | Etotal =-13116.094 grad(E)=36.026 E(BOND)=3512.832 E(ANGL)=3198.075 | | E(DIHE)=2701.381 E(IMPR)=300.293 E(VDW )=416.696 E(ELEC)=-23388.451 | | E(HARM)=0.000 E(CDIH)=29.070 E(NCS )=0.000 E(NOE )=114.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=690.645 E(kin)=67.756 temperature=3.129 | | Etotal =688.130 grad(E)=0.626 E(BOND)=108.678 E(ANGL)=66.548 | | E(DIHE)=108.378 E(IMPR)=17.611 E(VDW )=149.871 E(ELEC)=406.811 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=14.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2764.155 E(kin)=10775.215 temperature=497.645 | | Etotal =-13539.370 grad(E)=35.822 E(BOND)=3450.874 E(ANGL)=3253.538 | | E(DIHE)=2622.252 E(IMPR)=282.595 E(VDW )=148.946 E(ELEC)=-23451.467 | | E(HARM)=0.000 E(CDIH)=44.520 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)=-2774.223 E(kin)=10811.676 temperature=499.328 | | Etotal =-13585.899 grad(E)=35.687 E(BOND)=3440.568 E(ANGL)=3193.498 | | E(DIHE)=2610.014 E(IMPR)=280.563 E(VDW )=187.322 E(ELEC)=-23433.342 | | E(HARM)=0.000 E(CDIH)=27.414 E(NCS )=0.000 E(NOE )=108.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.042 E(kin)=58.752 temperature=2.713 | | Etotal =81.625 grad(E)=0.170 E(BOND)=44.574 E(ANGL)=33.418 | | E(DIHE)=6.399 E(IMPR)=8.307 E(VDW )=25.610 E(ELEC)=77.706 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2297.707 E(kin)=10834.587 temperature=500.387 | | Etotal =-13132.294 grad(E)=36.014 E(BOND)=3510.340 E(ANGL)=3197.917 | | E(DIHE)=2698.230 E(IMPR)=299.613 E(VDW )=408.786 E(ELEC)=-23389.999 | | E(HARM)=0.000 E(CDIH)=29.013 E(NCS )=0.000 E(NOE )=113.806 | | 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 1450 steps ----------------------- | E(kin)+E(total)=684.712 E(kin)=67.604 temperature=3.122 | | Etotal =681.742 grad(E)=0.619 E(BOND)=107.917 E(ANGL)=65.689 | | E(DIHE)=107.797 E(IMPR)=17.743 E(VDW )=153.170 E(ELEC)=400.079 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=14.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2693.978 E(kin)=10924.163 temperature=504.524 | | Etotal =-13618.141 grad(E)=35.561 E(BOND)=3441.121 E(ANGL)=3143.652 | | E(DIHE)=2607.372 E(IMPR)=287.893 E(VDW )=158.246 E(ELEC)=-23389.715 | | E(HARM)=0.000 E(CDIH)=30.491 E(NCS )=0.000 E(NOE )=102.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2702.970 E(kin)=10821.603 temperature=499.787 | | Etotal =-13524.573 grad(E)=35.745 E(BOND)=3440.725 E(ANGL)=3215.419 | | E(DIHE)=2598.429 E(IMPR)=282.599 E(VDW )=180.771 E(ELEC)=-23374.578 | | E(HARM)=0.000 E(CDIH)=24.816 E(NCS )=0.000 E(NOE )=107.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.389 E(kin)=42.825 temperature=1.978 | | Etotal =50.235 grad(E)=0.094 E(BOND)=33.297 E(ANGL)=37.745 | | E(DIHE)=11.690 E(IMPR)=7.408 E(VDW )=23.875 E(ELEC)=51.754 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=10.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2311.215 E(kin)=10834.155 temperature=500.367 | | Etotal =-13145.370 grad(E)=36.005 E(BOND)=3508.019 E(ANGL)=3198.500 | | E(DIHE)=2694.903 E(IMPR)=299.046 E(VDW )=401.186 E(ELEC)=-23389.485 | | E(HARM)=0.000 E(CDIH)=28.873 E(NCS )=0.000 E(NOE )=113.587 | | 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 1500 steps ----------------------- | E(kin)+E(total)=677.157 E(kin)=66.967 temperature=3.093 | | Etotal =674.035 grad(E)=0.611 E(BOND)=107.009 E(ANGL)=65.028 | | E(DIHE)=107.509 E(IMPR)=17.761 E(VDW )=156.119 E(ELEC)=393.478 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=14.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 937251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2695.619 E(kin)=10823.703 temperature=499.884 | | Etotal =-13519.323 grad(E)=35.574 E(BOND)=3452.000 E(ANGL)=3203.397 | | E(DIHE)=2606.201 E(IMPR)=312.283 E(VDW )=225.252 E(ELEC)=-23452.012 | | E(HARM)=0.000 E(CDIH)=28.108 E(NCS )=0.000 E(NOE )=105.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2747.192 E(kin)=10822.873 temperature=499.846 | | Etotal =-13570.065 grad(E)=35.681 E(BOND)=3433.539 E(ANGL)=3215.956 | | E(DIHE)=2599.546 E(IMPR)=300.239 E(VDW )=199.856 E(ELEC)=-23462.557 | | E(HARM)=0.000 E(CDIH)=30.159 E(NCS )=0.000 E(NOE )=113.197 | | 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)=20.506 E(kin)=50.655 temperature=2.339 | | Etotal =55.980 grad(E)=0.224 E(BOND)=54.344 E(ANGL)=37.685 | | E(DIHE)=10.216 E(IMPR)=8.049 E(VDW )=34.098 E(ELEC)=45.385 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=5.440 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2325.279 E(kin)=10833.791 temperature=500.350 | | Etotal =-13159.070 grad(E)=35.995 E(BOND)=3505.617 E(ANGL)=3199.064 | | E(DIHE)=2691.827 E(IMPR)=299.084 E(VDW )=394.691 E(ELEC)=-23391.842 | | E(HARM)=0.000 E(CDIH)=28.914 E(NCS )=0.000 E(NOE )=113.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=670.595 E(kin)=66.533 temperature=3.073 | | Etotal =667.382 grad(E)=0.605 E(BOND)=106.536 E(ANGL)=64.401 | | E(DIHE)=107.110 E(IMPR)=17.534 E(VDW )=157.765 E(ELEC)=387.381 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=14.113 | | 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 937453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2642.511 E(kin)=10826.073 temperature=499.993 | | Etotal =-13468.584 grad(E)=35.902 E(BOND)=3478.472 E(ANGL)=3191.498 | | E(DIHE)=2593.174 E(IMPR)=312.719 E(VDW )=169.152 E(ELEC)=-23392.883 | | E(HARM)=0.000 E(CDIH)=28.505 E(NCS )=0.000 E(NOE )=150.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.241 E(kin)=10821.898 temperature=499.801 | | Etotal =-13466.139 grad(E)=35.770 E(BOND)=3457.770 E(ANGL)=3185.514 | | E(DIHE)=2614.551 E(IMPR)=305.259 E(VDW )=196.241 E(ELEC)=-23367.633 | | E(HARM)=0.000 E(CDIH)=27.306 E(NCS )=0.000 E(NOE )=114.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.034 E(kin)=42.180 temperature=1.948 | | Etotal =43.183 grad(E)=0.163 E(BOND)=50.378 E(ANGL)=39.557 | | E(DIHE)=14.012 E(IMPR)=7.490 E(VDW )=28.663 E(ELEC)=48.700 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=13.474 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2335.247 E(kin)=10833.419 temperature=500.333 | | Etotal =-13168.666 grad(E)=35.988 E(BOND)=3504.121 E(ANGL)=3198.640 | | E(DIHE)=2689.412 E(IMPR)=299.277 E(VDW )=388.490 E(ELEC)=-23391.085 | | E(HARM)=0.000 E(CDIH)=28.864 E(NCS )=0.000 E(NOE )=113.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=662.374 E(kin)=65.941 temperature=3.045 | | Etotal =659.085 grad(E)=0.598 E(BOND)=105.565 E(ANGL)=63.815 | | E(DIHE)=106.306 E(IMPR)=17.341 E(VDW )=159.154 E(ELEC)=381.400 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=14.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2796.987 E(kin)=10849.478 temperature=501.074 | | Etotal =-13646.465 grad(E)=35.792 E(BOND)=3498.963 E(ANGL)=3235.401 | | E(DIHE)=2564.064 E(IMPR)=312.058 E(VDW )=173.401 E(ELEC)=-23567.584 | | E(HARM)=0.000 E(CDIH)=22.229 E(NCS )=0.000 E(NOE )=115.003 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.982 E(kin)=10845.881 temperature=500.908 | | Etotal =-13559.863 grad(E)=35.639 E(BOND)=3441.841 E(ANGL)=3222.977 | | E(DIHE)=2582.060 E(IMPR)=311.886 E(VDW )=207.007 E(ELEC)=-23474.978 | | E(HARM)=0.000 E(CDIH)=28.644 E(NCS )=0.000 E(NOE )=120.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.273 E(kin)=49.858 temperature=2.303 | | Etotal =70.838 grad(E)=0.258 E(BOND)=56.390 E(ANGL)=35.398 | | E(DIHE)=13.470 E(IMPR)=9.227 E(VDW )=28.129 E(ELEC)=84.172 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=20.003 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2346.724 E(kin)=10833.797 temperature=500.350 | | Etotal =-13180.520 grad(E)=35.977 E(BOND)=3502.234 E(ANGL)=3199.378 | | E(DIHE)=2686.159 E(IMPR)=299.659 E(VDW )=382.990 E(ELEC)=-23393.628 | | E(HARM)=0.000 E(CDIH)=28.857 E(NCS )=0.000 E(NOE )=113.829 | | 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 1650 steps ----------------------- | E(kin)+E(total)=655.536 E(kin)=65.546 temperature=3.027 | | Etotal =652.594 grad(E)=0.593 E(BOND)=104.960 E(ANGL)=63.280 | | E(DIHE)=106.314 E(IMPR)=17.288 E(VDW )=159.857 E(ELEC)=376.138 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=14.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 936502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2844.070 E(kin)=10788.791 temperature=498.272 | | Etotal =-13632.860 grad(E)=35.676 E(BOND)=3438.586 E(ANGL)=3220.391 | | E(DIHE)=2623.690 E(IMPR)=293.241 E(VDW )=189.273 E(ELEC)=-23538.256 | | E(HARM)=0.000 E(CDIH)=22.695 E(NCS )=0.000 E(NOE )=117.520 | | 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)=-2840.087 E(kin)=10830.184 temperature=500.183 | | Etotal =-13670.271 grad(E)=35.565 E(BOND)=3422.053 E(ANGL)=3217.699 | | E(DIHE)=2608.847 E(IMPR)=294.433 E(VDW )=194.346 E(ELEC)=-23536.712 | | E(HARM)=0.000 E(CDIH)=29.977 E(NCS )=0.000 E(NOE )=99.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.624 E(kin)=51.143 temperature=2.362 | | Etotal =50.672 grad(E)=0.152 E(BOND)=55.535 E(ANGL)=37.411 | | E(DIHE)=17.044 E(IMPR)=4.680 E(VDW )=37.725 E(ELEC)=55.520 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=8.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2361.234 E(kin)=10833.690 temperature=500.345 | | Etotal =-13194.925 grad(E)=35.965 E(BOND)=3499.876 E(ANGL)=3199.916 | | E(DIHE)=2683.885 E(IMPR)=299.506 E(VDW )=377.442 E(ELEC)=-23397.836 | | E(HARM)=0.000 E(CDIH)=28.890 E(NCS )=0.000 E(NOE )=113.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=651.193 E(kin)=65.171 temperature=3.010 | | Etotal =648.286 grad(E)=0.589 E(BOND)=104.722 E(ANGL)=62.748 | | E(DIHE)=105.591 E(IMPR)=17.073 E(VDW )=160.811 E(ELEC)=371.475 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=14.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2866.193 E(kin)=10749.536 temperature=496.459 | | Etotal =-13615.729 grad(E)=35.764 E(BOND)=3504.442 E(ANGL)=3267.888 | | E(DIHE)=2604.582 E(IMPR)=277.621 E(VDW )=388.218 E(ELEC)=-23784.460 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=112.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2819.649 E(kin)=10828.630 temperature=500.111 | | Etotal =-13648.279 grad(E)=35.603 E(BOND)=3430.285 E(ANGL)=3218.342 | | E(DIHE)=2613.268 E(IMPR)=295.265 E(VDW )=293.153 E(ELEC)=-23640.680 | | E(HARM)=0.000 E(CDIH)=26.451 E(NCS )=0.000 E(NOE )=115.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.812 E(kin)=62.402 temperature=2.882 | | Etotal =68.674 grad(E)=0.165 E(BOND)=46.687 E(ANGL)=35.355 | | E(DIHE)=16.098 E(IMPR)=9.572 E(VDW )=59.125 E(ELEC)=74.333 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=15.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2374.332 E(kin)=10833.546 temperature=500.338 | | Etotal =-13207.878 grad(E)=35.955 E(BOND)=3497.888 E(ANGL)=3200.443 | | E(DIHE)=2681.868 E(IMPR)=299.385 E(VDW )=375.034 E(ELEC)=-23404.774 | | E(HARM)=0.000 E(CDIH)=28.821 E(NCS )=0.000 E(NOE )=113.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=646.386 E(kin)=65.099 temperature=3.007 | | Etotal =643.511 grad(E)=0.584 E(BOND)=104.164 E(ANGL)=62.209 | | E(DIHE)=104.770 E(IMPR)=16.920 E(VDW )=159.432 E(ELEC)=368.572 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=14.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2865.839 E(kin)=10849.171 temperature=501.060 | | Etotal =-13715.011 grad(E)=35.689 E(BOND)=3411.281 E(ANGL)=3237.973 | | E(DIHE)=2601.401 E(IMPR)=304.940 E(VDW )=173.663 E(ELEC)=-23555.164 | | E(HARM)=0.000 E(CDIH)=17.667 E(NCS )=0.000 E(NOE )=93.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2855.893 E(kin)=10829.004 temperature=500.129 | | Etotal =-13684.897 grad(E)=35.562 E(BOND)=3429.351 E(ANGL)=3210.193 | | E(DIHE)=2593.693 E(IMPR)=292.970 E(VDW )=301.294 E(ELEC)=-23649.192 | | E(HARM)=0.000 E(CDIH)=22.833 E(NCS )=0.000 E(NOE )=113.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.356 E(kin)=61.979 temperature=2.862 | | Etotal =66.088 grad(E)=0.341 E(BOND)=50.909 E(ANGL)=45.012 | | E(DIHE)=14.487 E(IMPR)=14.085 E(VDW )=86.508 E(ELEC)=78.809 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=10.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2387.709 E(kin)=10833.420 temperature=500.333 | | Etotal =-13221.128 grad(E)=35.944 E(BOND)=3495.984 E(ANGL)=3200.714 | | E(DIHE)=2679.418 E(IMPR)=299.206 E(VDW )=372.985 E(ELEC)=-23411.564 | | E(HARM)=0.000 E(CDIH)=28.654 E(NCS )=0.000 E(NOE )=113.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=642.250 E(kin)=65.019 temperature=3.003 | | Etotal =639.430 grad(E)=0.583 E(BOND)=103.671 E(ANGL)=61.817 | | E(DIHE)=104.344 E(IMPR)=16.881 E(VDW )=158.326 E(ELEC)=365.866 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=14.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2726.677 E(kin)=10824.399 temperature=499.916 | | Etotal =-13551.076 grad(E)=35.449 E(BOND)=3432.400 E(ANGL)=3129.701 | | E(DIHE)=2613.844 E(IMPR)=311.008 E(VDW )=128.448 E(ELEC)=-23327.453 | | E(HARM)=0.000 E(CDIH)=33.100 E(NCS )=0.000 E(NOE )=127.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2795.935 E(kin)=10806.280 temperature=499.079 | | Etotal =-13602.215 grad(E)=35.577 E(BOND)=3430.972 E(ANGL)=3175.864 | | E(DIHE)=2609.433 E(IMPR)=307.422 E(VDW )=134.424 E(ELEC)=-23396.884 | | E(HARM)=0.000 E(CDIH)=29.728 E(NCS )=0.000 E(NOE )=106.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.230 E(kin)=63.748 temperature=2.944 | | Etotal =91.568 grad(E)=0.198 E(BOND)=50.827 E(ANGL)=44.229 | | E(DIHE)=17.664 E(IMPR)=9.263 E(VDW )=19.362 E(ELEC)=62.363 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=10.697 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2398.742 E(kin)=10832.686 temperature=500.299 | | Etotal =-13231.428 grad(E)=35.934 E(BOND)=3494.227 E(ANGL)=3200.042 | | E(DIHE)=2677.527 E(IMPR)=299.428 E(VDW )=366.538 E(ELEC)=-23411.167 | | E(HARM)=0.000 E(CDIH)=28.683 E(NCS )=0.000 E(NOE )=113.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=637.075 E(kin)=65.134 temperature=3.008 | | Etotal =633.928 grad(E)=0.579 E(BOND)=103.141 E(ANGL)=61.540 | | E(DIHE)=103.589 E(IMPR)=16.773 E(VDW )=160.923 E(ELEC)=361.041 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=14.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2805.781 E(kin)=10823.312 temperature=499.866 | | Etotal =-13629.093 grad(E)=35.514 E(BOND)=3387.650 E(ANGL)=3100.006 | | E(DIHE)=2649.854 E(IMPR)=289.218 E(VDW )=46.867 E(ELEC)=-23245.313 | | E(HARM)=0.000 E(CDIH)=19.126 E(NCS )=0.000 E(NOE )=123.501 | | 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)=-2727.710 E(kin)=10837.255 temperature=500.510 | | Etotal =-13564.965 grad(E)=35.619 E(BOND)=3439.770 E(ANGL)=3181.722 | | E(DIHE)=2638.031 E(IMPR)=306.004 E(VDW )=107.430 E(ELEC)=-23385.177 | | E(HARM)=0.000 E(CDIH)=27.708 E(NCS )=0.000 E(NOE )=119.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.195 E(kin)=59.298 temperature=2.739 | | Etotal =86.012 grad(E)=0.205 E(BOND)=46.431 E(ANGL)=59.268 | | E(DIHE)=11.239 E(IMPR)=7.920 E(VDW )=34.131 E(ELEC)=66.545 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2407.399 E(kin)=10832.806 temperature=500.304 | | Etotal =-13240.205 grad(E)=35.925 E(BOND)=3492.794 E(ANGL)=3199.560 | | E(DIHE)=2676.488 E(IMPR)=299.602 E(VDW )=359.719 E(ELEC)=-23410.483 | | E(HARM)=0.000 E(CDIH)=28.658 E(NCS )=0.000 E(NOE )=113.458 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=630.919 E(kin)=64.991 temperature=3.002 | | Etotal =627.961 grad(E)=0.574 E(BOND)=102.425 E(ANGL)=61.551 | | E(DIHE)=102.428 E(IMPR)=16.634 E(VDW )=164.213 E(ELEC)=356.447 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=14.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2682.674 E(kin)=10814.070 temperature=499.439 | | Etotal =-13496.744 grad(E)=35.650 E(BOND)=3428.171 E(ANGL)=3244.771 | | E(DIHE)=2639.856 E(IMPR)=287.258 E(VDW )=200.013 E(ELEC)=-23431.817 | | E(HARM)=0.000 E(CDIH)=30.418 E(NCS )=0.000 E(NOE )=104.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.785 E(kin)=10809.470 temperature=499.227 | | Etotal =-13559.254 grad(E)=35.654 E(BOND)=3451.741 E(ANGL)=3202.953 | | E(DIHE)=2635.742 E(IMPR)=296.500 E(VDW )=140.298 E(ELEC)=-23426.286 | | E(HARM)=0.000 E(CDIH)=30.788 E(NCS )=0.000 E(NOE )=109.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.674 E(kin)=64.343 temperature=2.972 | | Etotal =70.806 grad(E)=0.268 E(BOND)=51.688 E(ANGL)=60.781 | | E(DIHE)=11.674 E(IMPR)=6.783 E(VDW )=52.172 E(ELEC)=74.313 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=8.606 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2416.178 E(kin)=10832.208 temperature=500.277 | | Etotal =-13248.386 grad(E)=35.919 E(BOND)=3491.741 E(ANGL)=3199.647 | | E(DIHE)=2675.443 E(IMPR)=299.522 E(VDW )=354.093 E(ELEC)=-23410.888 | | E(HARM)=0.000 E(CDIH)=28.712 E(NCS )=0.000 E(NOE )=113.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=625.145 E(kin)=65.079 temperature=3.006 | | Etotal =622.009 grad(E)=0.570 E(BOND)=101.649 E(ANGL)=61.534 | | E(DIHE)=101.328 E(IMPR)=16.463 E(VDW )=165.973 E(ELEC)=352.057 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=14.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2884.691 E(kin)=10673.179 temperature=492.932 | | Etotal =-13557.870 grad(E)=36.081 E(BOND)=3415.661 E(ANGL)=3206.954 | | E(DIHE)=2620.672 E(IMPR)=301.178 E(VDW )=359.183 E(ELEC)=-23625.327 | | E(HARM)=0.000 E(CDIH)=23.282 E(NCS )=0.000 E(NOE )=140.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.194 E(kin)=10849.913 temperature=501.094 | | Etotal =-13672.107 grad(E)=35.595 E(BOND)=3442.358 E(ANGL)=3200.313 | | E(DIHE)=2637.882 E(IMPR)=293.615 E(VDW )=199.338 E(ELEC)=-23576.156 | | E(HARM)=0.000 E(CDIH)=28.578 E(NCS )=0.000 E(NOE )=101.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.028 E(kin)=71.752 temperature=3.314 | | Etotal =85.597 grad(E)=0.351 E(BOND)=50.246 E(ANGL)=53.339 | | E(DIHE)=9.054 E(IMPR)=6.439 E(VDW )=71.902 E(ELEC)=86.295 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=13.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2426.328 E(kin)=10832.651 temperature=500.297 | | Etotal =-13258.979 grad(E)=35.910 E(BOND)=3490.506 E(ANGL)=3199.664 | | E(DIHE)=2674.504 E(IMPR)=299.374 E(VDW )=350.224 E(ELEC)=-23415.020 | | E(HARM)=0.000 E(CDIH)=28.709 E(NCS )=0.000 E(NOE )=113.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=620.638 E(kin)=65.313 temperature=3.016 | | Etotal =617.886 grad(E)=0.568 E(BOND)=100.979 E(ANGL)=61.342 | | E(DIHE)=100.236 E(IMPR)=16.314 E(VDW )=166.046 E(ELEC)=348.852 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=14.234 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7264 SELRPN: 0 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.05168 -0.05609 -0.01108 ang. mom. [amu A/ps] : -31533.90234 433386.73070-221473.97647 kin. ener. [Kcal/mol] : 2.57781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 20788 exclusions, 7575 interactions(1-4) and 13213 GB exclusions NBONDS: found 935477 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)=-800.041 E(kin)=10876.311 temperature=502.314 | | Etotal =-11676.352 grad(E)=35.493 E(BOND)=3341.376 E(ANGL)=3295.171 | | E(DIHE)=4367.787 E(IMPR)=421.650 E(VDW )=359.183 E(ELEC)=-23625.327 | | E(HARM)=0.000 E(CDIH)=23.282 E(NCS )=0.000 E(NOE )=140.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1121.375 E(kin)=10790.960 temperature=498.372 | | Etotal =-11912.334 grad(E)=35.966 E(BOND)=3420.636 E(ANGL)=3306.120 | | E(DIHE)=4130.516 E(IMPR)=365.272 E(VDW )=300.417 E(ELEC)=-23571.846 | | E(HARM)=0.000 E(CDIH)=27.666 E(NCS )=0.000 E(NOE )=108.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1017.169 E(kin)=10865.237 temperature=501.802 | | Etotal =-11882.405 grad(E)=36.164 E(BOND)=3459.377 E(ANGL)=3327.828 | | E(DIHE)=4194.326 E(IMPR)=368.829 E(VDW )=322.683 E(ELEC)=-23692.949 | | E(HARM)=0.000 E(CDIH)=28.467 E(NCS )=0.000 E(NOE )=109.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.089 E(kin)=92.394 temperature=4.267 | | Etotal =132.618 grad(E)=0.523 E(BOND)=57.018 E(ANGL)=76.096 | | E(DIHE)=61.849 E(IMPR)=12.969 E(VDW )=22.330 E(ELEC)=59.174 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=9.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-970.033 E(kin)=10899.478 temperature=503.384 | | Etotal =-11869.511 grad(E)=36.374 E(BOND)=3404.786 E(ANGL)=3281.778 | | E(DIHE)=4145.659 E(IMPR)=365.417 E(VDW )=196.232 E(ELEC)=-23393.050 | | E(HARM)=0.000 E(CDIH)=32.025 E(NCS )=0.000 E(NOE )=97.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1104.745 E(kin)=10812.634 temperature=499.373 | | Etotal =-11917.379 grad(E)=36.139 E(BOND)=3450.601 E(ANGL)=3305.155 | | E(DIHE)=4126.724 E(IMPR)=363.746 E(VDW )=226.388 E(ELEC)=-23528.525 | | E(HARM)=0.000 E(CDIH)=29.474 E(NCS )=0.000 E(NOE )=109.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.495 E(kin)=91.067 temperature=4.206 | | Etotal =118.171 grad(E)=0.534 E(BOND)=60.092 E(ANGL)=74.838 | | E(DIHE)=12.188 E(IMPR)=8.570 E(VDW )=34.045 E(ELEC)=99.577 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=8.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1060.957 E(kin)=10838.935 temperature=500.587 | | Etotal =-11899.892 grad(E)=36.151 E(BOND)=3454.989 E(ANGL)=3316.491 | | E(DIHE)=4160.525 E(IMPR)=366.287 E(VDW )=274.536 E(ELEC)=-23610.737 | | E(HARM)=0.000 E(CDIH)=28.971 E(NCS )=0.000 E(NOE )=109.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.408 E(kin)=95.429 temperature=4.407 | | Etotal =126.814 grad(E)=0.529 E(BOND)=58.739 E(ANGL)=76.316 | | E(DIHE)=55.941 E(IMPR)=11.281 E(VDW )=56.098 E(ELEC)=116.049 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=9.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 933875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1257.414 E(kin)=10649.233 temperature=491.826 | | Etotal =-11906.647 grad(E)=36.787 E(BOND)=3431.745 E(ANGL)=3394.660 | | E(DIHE)=4108.461 E(IMPR)=351.560 E(VDW )=186.102 E(ELEC)=-23525.088 | | E(HARM)=0.000 E(CDIH)=21.659 E(NCS )=0.000 E(NOE )=124.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1179.885 E(kin)=10858.471 temperature=501.490 | | Etotal =-12038.356 grad(E)=36.034 E(BOND)=3438.265 E(ANGL)=3281.368 | | E(DIHE)=4104.821 E(IMPR)=351.370 E(VDW )=137.933 E(ELEC)=-23501.390 | | E(HARM)=0.000 E(CDIH)=27.500 E(NCS )=0.000 E(NOE )=121.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.112 E(kin)=90.740 temperature=4.191 | | Etotal =124.790 grad(E)=0.510 E(BOND)=62.647 E(ANGL)=62.221 | | E(DIHE)=22.036 E(IMPR)=16.570 E(VDW )=37.201 E(ELEC)=30.229 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=12.982 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1100.599 E(kin)=10845.447 temperature=500.888 | | Etotal =-11946.047 grad(E)=36.112 E(BOND)=3449.414 E(ANGL)=3304.784 | | E(DIHE)=4141.957 E(IMPR)=361.315 E(VDW )=229.002 E(ELEC)=-23574.288 | | E(HARM)=0.000 E(CDIH)=28.480 E(NCS )=0.000 E(NOE )=113.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.779 E(kin)=94.343 temperature=4.357 | | Etotal =142.030 grad(E)=0.526 E(BOND)=60.585 E(ANGL)=73.807 | | E(DIHE)=54.200 E(IMPR)=15.027 E(VDW )=81.890 E(ELEC)=109.270 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=12.140 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 933848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1112.925 E(kin)=10782.105 temperature=497.963 | | Etotal =-11895.030 grad(E)=36.300 E(BOND)=3385.939 E(ANGL)=3431.130 | | E(DIHE)=4114.139 E(IMPR)=373.643 E(VDW )=245.417 E(ELEC)=-23595.211 | | E(HARM)=0.000 E(CDIH)=25.230 E(NCS )=0.000 E(NOE )=124.682 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1132.571 E(kin)=10810.383 temperature=499.269 | | Etotal =-11942.955 grad(E)=36.114 E(BOND)=3449.233 E(ANGL)=3304.939 | | E(DIHE)=4113.607 E(IMPR)=351.475 E(VDW )=269.646 E(ELEC)=-23581.141 | | E(HARM)=0.000 E(CDIH)=29.518 E(NCS )=0.000 E(NOE )=119.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.662 E(kin)=73.311 temperature=3.386 | | Etotal =84.985 grad(E)=0.494 E(BOND)=67.120 E(ANGL)=57.580 | | E(DIHE)=17.304 E(IMPR)=8.164 E(VDW )=34.450 E(ELEC)=44.920 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=3.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1108.592 E(kin)=10836.681 temperature=500.483 | | Etotal =-11945.274 grad(E)=36.113 E(BOND)=3449.369 E(ANGL)=3304.822 | | E(DIHE)=4134.869 E(IMPR)=358.855 E(VDW )=239.163 E(ELEC)=-23576.001 | | E(HARM)=0.000 E(CDIH)=28.740 E(NCS )=0.000 E(NOE )=114.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.508 E(kin)=90.827 temperature=4.195 | | Etotal =130.141 grad(E)=0.518 E(BOND)=62.283 E(ANGL)=70.103 | | E(DIHE)=49.283 E(IMPR)=14.289 E(VDW )=75.073 E(ELEC)=97.305 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=11.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.01133 0.04652 0.02241 ang. mom. [amu A/ps] : 219228.00871 364028.12147 211653.86851 kin. ener. [Kcal/mol] : 1.21285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-1286.813 E(kin)=10437.749 temperature=482.059 | | Etotal =-11724.562 grad(E)=35.782 E(BOND)=3315.051 E(ANGL)=3523.029 | | E(DIHE)=4114.139 E(IMPR)=523.100 E(VDW )=245.417 E(ELEC)=-23595.211 | | E(HARM)=0.000 E(CDIH)=25.230 E(NCS )=0.000 E(NOE )=124.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2063.785 E(kin)=10271.045 temperature=474.360 | | Etotal =-12334.830 grad(E)=35.508 E(BOND)=3332.180 E(ANGL)=3266.154 | | E(DIHE)=4060.352 E(IMPR)=402.118 E(VDW )=169.150 E(ELEC)=-23686.949 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=108.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1820.886 E(kin)=10377.465 temperature=479.275 | | Etotal =-12198.350 grad(E)=35.552 E(BOND)=3368.009 E(ANGL)=3267.063 | | E(DIHE)=4096.978 E(IMPR)=424.233 E(VDW )=214.159 E(ELEC)=-23711.444 | | E(HARM)=0.000 E(CDIH)=26.545 E(NCS )=0.000 E(NOE )=116.105 | | 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)=246.132 E(kin)=86.367 temperature=3.989 | | Etotal =193.891 grad(E)=0.283 E(BOND)=67.623 E(ANGL)=49.268 | | E(DIHE)=23.318 E(IMPR)=36.896 E(VDW )=34.015 E(ELEC)=69.186 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=6.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2374.643 E(kin)=10313.102 temperature=476.302 | | Etotal =-12687.745 grad(E)=35.146 E(BOND)=3184.775 E(ANGL)=3114.421 | | E(DIHE)=4123.966 E(IMPR)=400.124 E(VDW )=196.587 E(ELEC)=-23857.354 | | E(HARM)=0.000 E(CDIH)=39.848 E(NCS )=0.000 E(NOE )=109.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.088 E(kin)=10325.430 temperature=476.872 | | Etotal =-12551.518 grad(E)=35.207 E(BOND)=3319.760 E(ANGL)=3144.793 | | E(DIHE)=4105.679 E(IMPR)=398.923 E(VDW )=205.329 E(ELEC)=-23862.425 | | E(HARM)=0.000 E(CDIH)=27.398 E(NCS )=0.000 E(NOE )=109.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.127 E(kin)=53.965 temperature=2.492 | | Etotal =94.652 grad(E)=0.214 E(BOND)=61.144 E(ANGL)=50.250 | | E(DIHE)=21.037 E(IMPR)=9.051 E(VDW )=32.294 E(ELEC)=93.809 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=11.825 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2023.487 E(kin)=10351.447 temperature=478.073 | | Etotal =-12374.934 grad(E)=35.379 E(BOND)=3343.884 E(ANGL)=3205.928 | | E(DIHE)=4101.329 E(IMPR)=411.578 E(VDW )=209.744 E(ELEC)=-23786.935 | | E(HARM)=0.000 E(CDIH)=26.972 E(NCS )=0.000 E(NOE )=112.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=273.636 E(kin)=76.568 temperature=3.536 | | Etotal =233.363 grad(E)=0.305 E(BOND)=68.831 E(ANGL)=78.827 | | E(DIHE)=22.629 E(IMPR)=29.695 E(VDW )=33.458 E(ELEC)=111.769 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=10.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 935337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2348.593 E(kin)=10190.469 temperature=470.638 | | Etotal =-12539.062 grad(E)=35.343 E(BOND)=3288.491 E(ANGL)=3199.920 | | E(DIHE)=4121.566 E(IMPR)=404.957 E(VDW )=414.520 E(ELEC)=-24096.229 | | E(HARM)=0.000 E(CDIH)=35.773 E(NCS )=0.000 E(NOE )=91.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2360.098 E(kin)=10278.621 temperature=474.710 | | Etotal =-12638.719 grad(E)=35.087 E(BOND)=3303.066 E(ANGL)=3124.501 | | E(DIHE)=4117.857 E(IMPR)=403.568 E(VDW )=301.658 E(ELEC)=-24035.160 | | E(HARM)=0.000 E(CDIH)=28.012 E(NCS )=0.000 E(NOE )=117.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.605 E(kin)=57.186 temperature=2.641 | | Etotal =57.322 grad(E)=0.152 E(BOND)=58.857 E(ANGL)=31.971 | | E(DIHE)=12.927 E(IMPR)=11.486 E(VDW )=83.053 E(ELEC)=121.353 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=11.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2135.691 E(kin)=10327.172 temperature=476.952 | | Etotal =-12462.862 grad(E)=35.282 E(BOND)=3330.278 E(ANGL)=3178.786 | | E(DIHE)=4106.838 E(IMPR)=408.908 E(VDW )=240.382 E(ELEC)=-23869.677 | | E(HARM)=0.000 E(CDIH)=27.318 E(NCS )=0.000 E(NOE )=114.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=274.406 E(kin)=78.595 temperature=3.630 | | Etotal =229.920 grad(E)=0.298 E(BOND)=68.436 E(ANGL)=77.179 | | E(DIHE)=21.396 E(IMPR)=25.418 E(VDW )=70.164 E(ELEC)=164.102 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=11.113 | | 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 937224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2418.228 E(kin)=10419.504 temperature=481.216 | | Etotal =-12837.732 grad(E)=34.902 E(BOND)=3174.394 E(ANGL)=3132.028 | | E(DIHE)=4118.925 E(IMPR)=406.147 E(VDW )=361.362 E(ELEC)=-24168.648 | | E(HARM)=0.000 E(CDIH)=23.935 E(NCS )=0.000 E(NOE )=114.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2360.452 E(kin)=10299.314 temperature=475.665 | | Etotal =-12659.767 grad(E)=35.043 E(BOND)=3300.879 E(ANGL)=3160.737 | | E(DIHE)=4112.771 E(IMPR)=401.016 E(VDW )=349.273 E(ELEC)=-24117.852 | | E(HARM)=0.000 E(CDIH)=28.175 E(NCS )=0.000 E(NOE )=105.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.165 E(kin)=58.648 temperature=2.709 | | Etotal =69.060 grad(E)=0.264 E(BOND)=62.315 E(ANGL)=41.382 | | E(DIHE)=10.497 E(IMPR)=11.993 E(VDW )=44.257 E(ELEC)=45.539 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=9.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2191.881 E(kin)=10320.207 temperature=476.630 | | Etotal =-12512.088 grad(E)=35.222 E(BOND)=3322.929 E(ANGL)=3174.273 | | E(DIHE)=4108.322 E(IMPR)=406.935 E(VDW )=267.605 E(ELEC)=-23931.720 | | E(HARM)=0.000 E(CDIH)=27.533 E(NCS )=0.000 E(NOE )=112.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=257.084 E(kin)=75.088 temperature=3.468 | | Etotal =219.339 grad(E)=0.307 E(BOND)=68.157 E(ANGL)=70.403 | | E(DIHE)=19.429 E(IMPR)=23.069 E(VDW )=80.032 E(ELEC)=179.621 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=11.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.01254 -0.01923 -0.02741 ang. mom. [amu A/ps] : 35986.69892-160317.20825 210605.55489 kin. ener. [Kcal/mol] : 0.55478 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-3035.552 E(kin)=9620.552 temperature=444.317 | | Etotal =-12656.104 grad(E)=34.469 E(BOND)=3109.247 E(ANGL)=3216.345 | | E(DIHE)=4118.925 E(IMPR)=568.606 E(VDW )=361.362 E(ELEC)=-24168.648 | | E(HARM)=0.000 E(CDIH)=23.935 E(NCS )=0.000 E(NOE )=114.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3317.846 E(kin)=9775.733 temperature=451.484 | | Etotal =-13093.580 grad(E)=34.345 E(BOND)=3179.804 E(ANGL)=2877.954 | | E(DIHE)=4140.443 E(IMPR)=411.718 E(VDW )=414.275 E(ELEC)=-24273.319 | | E(HARM)=0.000 E(CDIH)=29.830 E(NCS )=0.000 E(NOE )=125.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3195.354 E(kin)=9782.769 temperature=451.809 | | Etotal =-12978.122 grad(E)=34.360 E(BOND)=3205.685 E(ANGL)=2992.762 | | E(DIHE)=4120.457 E(IMPR)=461.157 E(VDW )=309.013 E(ELEC)=-24198.380 | | E(HARM)=0.000 E(CDIH)=25.083 E(NCS )=0.000 E(NOE )=106.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.435 E(kin)=57.343 temperature=2.648 | | Etotal =104.782 grad(E)=0.207 E(BOND)=52.411 E(ANGL)=60.212 | | E(DIHE)=11.253 E(IMPR)=32.497 E(VDW )=71.304 E(ELEC)=87.192 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=15.530 | | 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 941627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3390.502 E(kin)=9724.150 temperature=449.102 | | Etotal =-13114.652 grad(E)=33.947 E(BOND)=3116.230 E(ANGL)=3017.064 | | E(DIHE)=4094.858 E(IMPR)=427.145 E(VDW )=355.176 E(ELEC)=-24247.553 | | E(HARM)=0.000 E(CDIH)=23.017 E(NCS )=0.000 E(NOE )=99.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3364.941 E(kin)=9750.052 temperature=450.298 | | Etotal =-13114.994 grad(E)=34.201 E(BOND)=3180.490 E(ANGL)=2949.290 | | E(DIHE)=4109.851 E(IMPR)=429.183 E(VDW )=350.602 E(ELEC)=-24260.682 | | E(HARM)=0.000 E(CDIH)=22.617 E(NCS )=0.000 E(NOE )=103.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.659 E(kin)=60.093 temperature=2.775 | | Etotal =79.680 grad(E)=0.263 E(BOND)=53.080 E(ANGL)=41.536 | | E(DIHE)=14.681 E(IMPR)=9.958 E(VDW )=34.376 E(ELEC)=41.659 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=9.764 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3280.148 E(kin)=9766.411 temperature=451.054 | | Etotal =-13046.558 grad(E)=34.281 E(BOND)=3193.088 E(ANGL)=2971.026 | | E(DIHE)=4115.154 E(IMPR)=445.170 E(VDW )=329.807 E(ELEC)=-24229.531 | | E(HARM)=0.000 E(CDIH)=23.850 E(NCS )=0.000 E(NOE )=104.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.171 E(kin)=60.970 temperature=2.816 | | Etotal =115.532 grad(E)=0.250 E(BOND)=54.230 E(ANGL)=56.105 | | E(DIHE)=14.114 E(IMPR)=28.865 E(VDW )=59.711 E(ELEC)=75.095 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=13.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 944309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3441.525 E(kin)=9850.891 temperature=454.955 | | Etotal =-13292.416 grad(E)=33.896 E(BOND)=3135.459 E(ANGL)=2922.212 | | E(DIHE)=4095.942 E(IMPR)=425.284 E(VDW )=449.785 E(ELEC)=-24485.038 | | E(HARM)=0.000 E(CDIH)=21.796 E(NCS )=0.000 E(NOE )=142.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3363.406 E(kin)=9753.087 temperature=450.438 | | Etotal =-13116.493 grad(E)=34.183 E(BOND)=3188.595 E(ANGL)=3015.896 | | E(DIHE)=4091.505 E(IMPR)=439.395 E(VDW )=383.197 E(ELEC)=-24381.849 | | E(HARM)=0.000 E(CDIH)=24.259 E(NCS )=0.000 E(NOE )=122.509 | | 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)=36.381 E(kin)=57.835 temperature=2.671 | | Etotal =74.998 grad(E)=0.303 E(BOND)=53.425 E(ANGL)=42.419 | | E(DIHE)=6.611 E(IMPR)=7.113 E(VDW )=40.758 E(ELEC)=86.727 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=12.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3307.900 E(kin)=9761.969 temperature=450.849 | | Etotal =-13069.870 grad(E)=34.248 E(BOND)=3191.590 E(ANGL)=2985.983 | | E(DIHE)=4107.271 E(IMPR)=443.245 E(VDW )=347.604 E(ELEC)=-24280.304 | | E(HARM)=0.000 E(CDIH)=23.986 E(NCS )=0.000 E(NOE )=110.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.002 E(kin)=60.271 temperature=2.784 | | Etotal =108.904 grad(E)=0.273 E(BOND)=54.005 E(ANGL)=56.087 | | E(DIHE)=16.482 E(IMPR)=24.078 E(VDW )=59.700 E(ELEC)=106.876 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=15.337 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3551.105 E(kin)=9799.799 temperature=452.596 | | Etotal =-13350.904 grad(E)=33.729 E(BOND)=3142.473 E(ANGL)=2875.500 | | E(DIHE)=4114.751 E(IMPR)=420.670 E(VDW )=416.253 E(ELEC)=-24461.836 | | E(HARM)=0.000 E(CDIH)=25.551 E(NCS )=0.000 E(NOE )=115.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3444.141 E(kin)=9756.386 temperature=450.591 | | Etotal =-13200.526 grad(E)=34.089 E(BOND)=3165.725 E(ANGL)=2971.667 | | E(DIHE)=4102.363 E(IMPR)=431.836 E(VDW )=387.125 E(ELEC)=-24397.696 | | E(HARM)=0.000 E(CDIH)=21.830 E(NCS )=0.000 E(NOE )=116.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.022 E(kin)=52.510 temperature=2.425 | | Etotal =72.910 grad(E)=0.146 E(BOND)=48.806 E(ANGL)=41.852 | | E(DIHE)=16.030 E(IMPR)=9.038 E(VDW )=26.060 E(ELEC)=71.471 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=10.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3341.960 E(kin)=9760.574 temperature=450.784 | | Etotal =-13102.534 grad(E)=34.208 E(BOND)=3185.124 E(ANGL)=2982.404 | | E(DIHE)=4106.044 E(IMPR)=440.393 E(VDW )=357.484 E(ELEC)=-24309.652 | | E(HARM)=0.000 E(CDIH)=23.447 E(NCS )=0.000 E(NOE )=112.222 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.571 E(kin)=58.478 temperature=2.701 | | Etotal =115.866 grad(E)=0.257 E(BOND)=53.929 E(ANGL)=53.251 | | E(DIHE)=16.507 E(IMPR)=21.900 E(VDW )=55.998 E(ELEC)=111.480 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=14.429 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.02400 0.00153 -0.00986 ang. mom. [amu A/ps] : -6495.61871 283195.78517-314767.11593 kin. ener. [Kcal/mol] : 0.29330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-3902.692 E(kin)=9262.771 temperature=427.794 | | Etotal =-13165.463 grad(E)=33.366 E(BOND)=3078.962 E(ANGL)=2956.185 | | E(DIHE)=4114.751 E(IMPR)=588.938 E(VDW )=416.253 E(ELEC)=-24461.836 | | E(HARM)=0.000 E(CDIH)=25.551 E(NCS )=0.000 E(NOE )=115.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4412.253 E(kin)=9265.001 temperature=427.897 | | Etotal =-13677.254 grad(E)=32.902 E(BOND)=2986.130 E(ANGL)=2839.377 | | E(DIHE)=4073.980 E(IMPR)=459.619 E(VDW )=265.402 E(ELEC)=-24464.455 | | E(HARM)=0.000 E(CDIH)=27.075 E(NCS )=0.000 E(NOE )=135.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4207.099 E(kin)=9265.353 temperature=427.913 | | Etotal =-13472.451 grad(E)=33.268 E(BOND)=3068.194 E(ANGL)=2854.715 | | E(DIHE)=4091.110 E(IMPR)=506.474 E(VDW )=278.406 E(ELEC)=-24413.384 | | E(HARM)=0.000 E(CDIH)=21.766 E(NCS )=0.000 E(NOE )=120.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.191 E(kin)=52.703 temperature=2.434 | | Etotal =148.913 grad(E)=0.232 E(BOND)=44.702 E(ANGL)=54.894 | | E(DIHE)=17.192 E(IMPR)=37.492 E(VDW )=51.287 E(ELEC)=43.601 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=6.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 948557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4501.004 E(kin)=9188.776 temperature=424.376 | | Etotal =-13689.780 grad(E)=32.987 E(BOND)=3066.095 E(ANGL)=2786.183 | | E(DIHE)=4086.223 E(IMPR)=493.179 E(VDW )=318.947 E(ELEC)=-24565.829 | | E(HARM)=0.000 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=110.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4483.210 E(kin)=9211.674 temperature=425.434 | | Etotal =-13694.884 grad(E)=33.039 E(BOND)=3045.053 E(ANGL)=2813.139 | | E(DIHE)=4097.498 E(IMPR)=483.111 E(VDW )=232.598 E(ELEC)=-24514.162 | | E(HARM)=0.000 E(CDIH)=21.778 E(NCS )=0.000 E(NOE )=126.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.337 E(kin)=32.625 temperature=1.507 | | Etotal =30.988 grad(E)=0.133 E(BOND)=37.650 E(ANGL)=26.074 | | E(DIHE)=10.456 E(IMPR)=12.994 E(VDW )=26.801 E(ELEC)=24.423 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=8.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4345.154 E(kin)=9238.513 temperature=426.673 | | Etotal =-13583.668 grad(E)=33.153 E(BOND)=3056.623 E(ANGL)=2833.927 | | E(DIHE)=4094.304 E(IMPR)=494.792 E(VDW )=255.502 E(ELEC)=-24463.773 | | E(HARM)=0.000 E(CDIH)=21.772 E(NCS )=0.000 E(NOE )=123.184 | | 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 100 steps ----------------------- | E(kin)+E(total)=180.622 E(kin)=51.394 temperature=2.374 | | Etotal =154.715 grad(E)=0.221 E(BOND)=42.916 E(ANGL)=47.736 | | E(DIHE)=14.582 E(IMPR)=30.393 E(VDW )=46.893 E(ELEC)=61.545 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=7.898 | | 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 949038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4592.601 E(kin)=9246.030 temperature=427.020 | | Etotal =-13838.632 grad(E)=32.857 E(BOND)=3057.440 E(ANGL)=2798.114 | | E(DIHE)=4121.893 E(IMPR)=460.322 E(VDW )=390.346 E(ELEC)=-24805.831 | | E(HARM)=0.000 E(CDIH)=19.656 E(NCS )=0.000 E(NOE )=119.428 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4565.058 E(kin)=9214.813 temperature=425.579 | | Etotal =-13779.870 grad(E)=32.953 E(BOND)=3039.176 E(ANGL)=2808.917 | | E(DIHE)=4102.348 E(IMPR)=468.656 E(VDW )=348.763 E(ELEC)=-24683.779 | | E(HARM)=0.000 E(CDIH)=20.257 E(NCS )=0.000 E(NOE )=115.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.105 E(kin)=38.999 temperature=1.801 | | Etotal =55.118 grad(E)=0.102 E(BOND)=49.488 E(ANGL)=27.181 | | E(DIHE)=14.194 E(IMPR)=18.151 E(VDW )=28.372 E(ELEC)=43.306 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4418.455 E(kin)=9230.613 temperature=426.308 | | Etotal =-13649.069 grad(E)=33.086 E(BOND)=3050.808 E(ANGL)=2825.591 | | E(DIHE)=4096.985 E(IMPR)=486.080 E(VDW )=286.589 E(ELEC)=-24537.108 | | E(HARM)=0.000 E(CDIH)=21.267 E(NCS )=0.000 E(NOE )=120.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.393 E(kin)=48.915 temperature=2.259 | | Etotal =159.765 grad(E)=0.212 E(BOND)=45.955 E(ANGL)=43.640 | | E(DIHE)=14.943 E(IMPR)=29.622 E(VDW )=60.556 E(ELEC)=117.926 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=7.697 | | 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 951633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4711.581 E(kin)=9273.073 temperature=428.269 | | Etotal =-13984.653 grad(E)=32.825 E(BOND)=3019.469 E(ANGL)=2760.247 | | E(DIHE)=4084.957 E(IMPR)=511.875 E(VDW )=379.152 E(ELEC)=-24872.917 | | E(HARM)=0.000 E(CDIH)=20.054 E(NCS )=0.000 E(NOE )=112.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4665.868 E(kin)=9218.725 temperature=425.759 | | Etotal =-13884.593 grad(E)=32.836 E(BOND)=3022.917 E(ANGL)=2803.942 | | E(DIHE)=4100.292 E(IMPR)=484.373 E(VDW )=385.113 E(ELEC)=-24804.428 | | E(HARM)=0.000 E(CDIH)=19.208 E(NCS )=0.000 E(NOE )=103.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.424 E(kin)=40.121 temperature=1.853 | | Etotal =45.384 grad(E)=0.172 E(BOND)=40.692 E(ANGL)=35.825 | | E(DIHE)=13.702 E(IMPR)=28.464 E(VDW )=20.266 E(ELEC)=32.685 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=7.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4480.309 E(kin)=9227.641 temperature=426.171 | | Etotal =-13707.950 grad(E)=33.024 E(BOND)=3043.835 E(ANGL)=2820.178 | | E(DIHE)=4097.812 E(IMPR)=485.654 E(VDW )=311.220 E(ELEC)=-24603.938 | | E(HARM)=0.000 E(CDIH)=20.752 E(NCS )=0.000 E(NOE )=116.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.283 E(kin)=47.153 temperature=2.178 | | Etotal =173.377 grad(E)=0.230 E(BOND)=46.300 E(ANGL)=42.861 | | E(DIHE)=14.712 E(IMPR)=29.346 E(VDW )=68.360 E(ELEC)=155.228 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=10.556 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.05408 0.02495 -0.01592 ang. mom. [amu A/ps] :-163280.97016-214314.29013-351827.37298 kin. ener. [Kcal/mol] : 1.64959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-5142.590 E(kin)=8618.152 temperature=398.022 | | Etotal =-13760.741 grad(E)=32.555 E(BOND)=2959.390 E(ANGL)=2839.487 | | E(DIHE)=4084.957 E(IMPR)=716.625 E(VDW )=379.152 E(ELEC)=-24872.917 | | E(HARM)=0.000 E(CDIH)=20.054 E(NCS )=0.000 E(NOE )=112.511 | | 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 952805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5731.727 E(kin)=8603.432 temperature=397.343 | | Etotal =-14335.159 grad(E)=32.152 E(BOND)=2916.850 E(ANGL)=2663.187 | | E(DIHE)=4105.882 E(IMPR)=512.121 E(VDW )=387.244 E(ELEC)=-25044.111 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=109.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5517.374 E(kin)=8733.863 temperature=403.366 | | Etotal =-14251.237 grad(E)=31.977 E(BOND)=2911.349 E(ANGL)=2671.290 | | E(DIHE)=4096.980 E(IMPR)=538.646 E(VDW )=405.574 E(ELEC)=-25003.343 | | E(HARM)=0.000 E(CDIH)=19.591 E(NCS )=0.000 E(NOE )=108.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.614 E(kin)=69.677 temperature=3.218 | | Etotal =178.255 grad(E)=0.311 E(BOND)=55.978 E(ANGL)=56.399 | | E(DIHE)=8.973 E(IMPR)=53.870 E(VDW )=25.646 E(ELEC)=93.381 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=6.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 953994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5942.025 E(kin)=8654.040 temperature=399.680 | | Etotal =-14596.065 grad(E)=31.492 E(BOND)=2851.136 E(ANGL)=2623.877 | | E(DIHE)=4109.337 E(IMPR)=468.521 E(VDW )=354.974 E(ELEC)=-25141.736 | | E(HARM)=0.000 E(CDIH)=19.432 E(NCS )=0.000 E(NOE )=118.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5812.549 E(kin)=8685.511 temperature=401.133 | | Etotal =-14498.060 grad(E)=31.677 E(BOND)=2882.535 E(ANGL)=2618.256 | | E(DIHE)=4103.214 E(IMPR)=494.170 E(VDW )=349.943 E(ELEC)=-25063.107 | | E(HARM)=0.000 E(CDIH)=19.059 E(NCS )=0.000 E(NOE )=97.870 | | 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 50 steps ----------------------- | E(kin)+E(total)=88.070 E(kin)=61.275 temperature=2.830 | | Etotal =108.303 grad(E)=0.256 E(BOND)=46.953 E(ANGL)=37.469 | | E(DIHE)=8.983 E(IMPR)=13.214 E(VDW )=67.994 E(ELEC)=37.145 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=11.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5664.962 E(kin)=8709.687 temperature=402.250 | | Etotal =-14374.648 grad(E)=31.827 E(BOND)=2896.942 E(ANGL)=2644.773 | | E(DIHE)=4100.097 E(IMPR)=516.408 E(VDW )=377.758 E(ELEC)=-25033.225 | | E(HARM)=0.000 E(CDIH)=19.325 E(NCS )=0.000 E(NOE )=103.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=214.911 E(kin)=69.923 temperature=3.229 | | Etotal =192.308 grad(E)=0.322 E(BOND)=53.634 E(ANGL)=54.732 | | E(DIHE)=9.504 E(IMPR)=45.087 E(VDW )=58.430 E(ELEC)=77.089 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=10.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5939.948 E(kin)=8612.820 temperature=397.776 | | Etotal =-14552.769 grad(E)=31.653 E(BOND)=2866.477 E(ANGL)=2616.463 | | E(DIHE)=4075.086 E(IMPR)=509.318 E(VDW )=486.762 E(ELEC)=-25238.715 | | E(HARM)=0.000 E(CDIH)=26.338 E(NCS )=0.000 E(NOE )=105.503 | | 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)=-5960.488 E(kin)=8661.038 temperature=400.003 | | Etotal =-14621.526 grad(E)=31.550 E(BOND)=2874.792 E(ANGL)=2602.562 | | E(DIHE)=4098.989 E(IMPR)=492.249 E(VDW )=418.305 E(ELEC)=-25239.832 | | E(HARM)=0.000 E(CDIH)=17.793 E(NCS )=0.000 E(NOE )=113.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.268 E(kin)=54.381 temperature=2.512 | | Etotal =63.273 grad(E)=0.265 E(BOND)=44.440 E(ANGL)=27.893 | | E(DIHE)=8.236 E(IMPR)=18.850 E(VDW )=45.252 E(ELEC)=46.560 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=8.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5763.470 E(kin)=8693.471 temperature=401.501 | | Etotal =-14456.941 grad(E)=31.735 E(BOND)=2889.559 E(ANGL)=2630.703 | | E(DIHE)=4099.728 E(IMPR)=508.355 E(VDW )=391.274 E(ELEC)=-25102.094 | | E(HARM)=0.000 E(CDIH)=18.814 E(NCS )=0.000 E(NOE )=106.721 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.028 E(kin)=69.074 temperature=3.190 | | Etotal =198.831 grad(E)=0.331 E(BOND)=51.818 E(ANGL)=51.501 | | E(DIHE)=9.116 E(IMPR)=40.042 E(VDW )=57.654 E(ELEC)=119.039 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=11.211 | | 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 957265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5927.904 E(kin)=8687.189 temperature=401.211 | | Etotal =-14615.093 grad(E)=31.548 E(BOND)=2904.991 E(ANGL)=2604.299 | | E(DIHE)=4066.952 E(IMPR)=488.968 E(VDW )=529.472 E(ELEC)=-25342.120 | | E(HARM)=0.000 E(CDIH)=22.129 E(NCS )=0.000 E(NOE )=110.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5917.187 E(kin)=8661.987 temperature=400.047 | | Etotal =-14579.174 grad(E)=31.564 E(BOND)=2878.921 E(ANGL)=2636.222 | | E(DIHE)=4072.934 E(IMPR)=483.719 E(VDW )=461.454 E(ELEC)=-25242.397 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=109.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.770 E(kin)=49.354 temperature=2.279 | | Etotal =56.302 grad(E)=0.245 E(BOND)=33.054 E(ANGL)=37.710 | | E(DIHE)=11.936 E(IMPR)=12.926 E(VDW )=46.439 E(ELEC)=81.234 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=7.116 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5801.899 E(kin)=8685.600 temperature=401.137 | | Etotal =-14487.499 grad(E)=31.692 E(BOND)=2886.900 E(ANGL)=2632.082 | | E(DIHE)=4093.029 E(IMPR)=502.196 E(VDW )=408.819 E(ELEC)=-25137.170 | | E(HARM)=0.000 E(CDIH)=19.305 E(NCS )=0.000 E(NOE )=107.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.507 E(kin)=66.130 temperature=3.054 | | Etotal =182.330 grad(E)=0.320 E(BOND)=48.043 E(ANGL)=48.482 | | E(DIHE)=15.250 E(IMPR)=36.852 E(VDW )=62.894 E(ELEC)=126.366 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=10.396 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.02230 -0.00680 -0.00606 ang. mom. [amu A/ps] :-213835.00158 -95958.72689 122814.89552 kin. ener. [Kcal/mol] : 0.25178 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-6196.963 E(kin)=8203.255 temperature=378.861 | | Etotal =-14400.218 grad(E)=31.346 E(BOND)=2846.711 E(ANGL)=2681.867 | | E(DIHE)=4066.952 E(IMPR)=684.555 E(VDW )=529.472 E(ELEC)=-25342.120 | | E(HARM)=0.000 E(CDIH)=22.129 E(NCS )=0.000 E(NOE )=110.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 959986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7020.370 E(kin)=8151.484 temperature=376.470 | | Etotal =-15171.854 grad(E)=30.090 E(BOND)=2711.474 E(ANGL)=2473.838 | | E(DIHE)=4089.895 E(IMPR)=521.221 E(VDW )=527.131 E(ELEC)=-25638.374 | | E(HARM)=0.000 E(CDIH)=14.923 E(NCS )=0.000 E(NOE )=128.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6694.672 E(kin)=8218.235 temperature=379.552 | | Etotal =-14912.907 grad(E)=30.769 E(BOND)=2786.445 E(ANGL)=2532.398 | | E(DIHE)=4087.106 E(IMPR)=563.776 E(VDW )=530.466 E(ELEC)=-25553.791 | | E(HARM)=0.000 E(CDIH)=21.426 E(NCS )=0.000 E(NOE )=119.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.236 E(kin)=64.145 temperature=2.962 | | Etotal =225.603 grad(E)=0.407 E(BOND)=40.617 E(ANGL)=62.641 | | E(DIHE)=8.924 E(IMPR)=40.040 E(VDW )=12.698 E(ELEC)=114.911 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7159.534 E(kin)=8125.505 temperature=375.270 | | Etotal =-15285.039 grad(E)=30.332 E(BOND)=2722.629 E(ANGL)=2409.761 | | E(DIHE)=4103.599 E(IMPR)=520.631 E(VDW )=506.923 E(ELEC)=-25670.366 | | E(HARM)=0.000 E(CDIH)=15.559 E(NCS )=0.000 E(NOE )=106.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7114.284 E(kin)=8137.434 temperature=375.821 | | Etotal =-15251.718 grad(E)=30.396 E(BOND)=2746.075 E(ANGL)=2466.994 | | E(DIHE)=4100.541 E(IMPR)=511.419 E(VDW )=471.639 E(ELEC)=-25684.755 | | E(HARM)=0.000 E(CDIH)=17.059 E(NCS )=0.000 E(NOE )=119.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.215 E(kin)=45.707 temperature=2.111 | | Etotal =65.385 grad(E)=0.232 E(BOND)=27.541 E(ANGL)=34.334 | | E(DIHE)=12.096 E(IMPR)=22.083 E(VDW )=33.301 E(ELEC)=32.020 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6904.478 E(kin)=8177.835 temperature=377.687 | | Etotal =-15082.313 grad(E)=30.582 E(BOND)=2766.260 E(ANGL)=2499.696 | | E(DIHE)=4093.824 E(IMPR)=537.597 E(VDW )=501.053 E(ELEC)=-25619.273 | | E(HARM)=0.000 E(CDIH)=19.243 E(NCS )=0.000 E(NOE )=119.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=280.815 E(kin)=68.804 temperature=3.178 | | Etotal =237.243 grad(E)=0.380 E(BOND)=40.145 E(ANGL)=60.173 | | E(DIHE)=12.574 E(IMPR)=41.602 E(VDW )=38.733 E(ELEC)=106.784 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=7.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7165.870 E(kin)=8121.885 temperature=375.103 | | Etotal =-15287.755 grad(E)=30.242 E(BOND)=2726.333 E(ANGL)=2370.426 | | E(DIHE)=4102.112 E(IMPR)=528.697 E(VDW )=567.114 E(ELEC)=-25707.498 | | E(HARM)=0.000 E(CDIH)=22.626 E(NCS )=0.000 E(NOE )=102.435 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7178.566 E(kin)=8120.557 temperature=375.041 | | Etotal =-15299.123 grad(E)=30.374 E(BOND)=2740.360 E(ANGL)=2404.104 | | E(DIHE)=4104.555 E(IMPR)=508.566 E(VDW )=524.807 E(ELEC)=-25706.788 | | E(HARM)=0.000 E(CDIH)=19.048 E(NCS )=0.000 E(NOE )=106.225 | | 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)=22.871 E(kin)=40.466 temperature=1.869 | | Etotal =44.942 grad(E)=0.213 E(BOND)=35.912 E(ANGL)=35.605 | | E(DIHE)=8.205 E(IMPR)=14.812 E(VDW )=46.201 E(ELEC)=30.145 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6995.841 E(kin)=8158.742 temperature=376.805 | | Etotal =-15154.583 grad(E)=30.513 E(BOND)=2757.626 E(ANGL)=2467.832 | | E(DIHE)=4097.401 E(IMPR)=527.920 E(VDW )=508.971 E(ELEC)=-25648.445 | | E(HARM)=0.000 E(CDIH)=19.178 E(NCS )=0.000 E(NOE )=114.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=263.515 E(kin)=66.565 temperature=3.074 | | Etotal =220.550 grad(E)=0.348 E(BOND)=40.661 E(ANGL)=69.764 | | E(DIHE)=12.387 E(IMPR)=37.607 E(VDW )=42.861 E(ELEC)=98.014 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=8.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7212.832 E(kin)=8097.213 temperature=373.963 | | Etotal =-15310.045 grad(E)=30.358 E(BOND)=2764.102 E(ANGL)=2440.680 | | E(DIHE)=4096.304 E(IMPR)=540.865 E(VDW )=454.156 E(ELEC)=-25742.451 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=116.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7140.852 E(kin)=8125.353 temperature=375.263 | | Etotal =-15266.206 grad(E)=30.435 E(BOND)=2759.166 E(ANGL)=2450.321 | | E(DIHE)=4098.018 E(IMPR)=508.875 E(VDW )=517.086 E(ELEC)=-25721.908 | | E(HARM)=0.000 E(CDIH)=17.463 E(NCS )=0.000 E(NOE )=104.773 | | 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)=29.502 E(kin)=44.101 temperature=2.037 | | Etotal =55.422 grad(E)=0.211 E(BOND)=35.353 E(ANGL)=29.822 | | E(DIHE)=7.506 E(IMPR)=11.780 E(VDW )=65.608 E(ELEC)=39.999 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7032.094 E(kin)=8150.395 temperature=376.419 | | Etotal =-15182.489 grad(E)=30.494 E(BOND)=2758.011 E(ANGL)=2463.455 | | E(DIHE)=4097.555 E(IMPR)=523.159 E(VDW )=511.000 E(ELEC)=-25666.811 | | E(HARM)=0.000 E(CDIH)=18.749 E(NCS )=0.000 E(NOE )=112.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.151 E(kin)=63.391 temperature=2.928 | | Etotal =198.961 grad(E)=0.321 E(BOND)=39.407 E(ANGL)=62.691 | | E(DIHE)=11.368 E(IMPR)=34.109 E(VDW )=49.661 E(ELEC)=92.827 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=9.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.00389 0.02734 -0.00122 ang. mom. [amu A/ps] : 295898.77875 191809.10201 299988.00368 kin. ener. [Kcal/mol] : 0.33160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-7585.202 E(kin)=7486.325 temperature=345.750 | | Etotal =-15071.527 grad(E)=30.322 E(BOND)=2710.309 E(ANGL)=2516.645 | | E(DIHE)=4096.304 E(IMPR)=757.211 E(VDW )=454.156 E(ELEC)=-25742.451 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=116.620 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 967664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8160.565 E(kin)=7665.778 temperature=354.038 | | Etotal =-15826.343 grad(E)=29.300 E(BOND)=2673.561 E(ANGL)=2279.634 | | E(DIHE)=4097.324 E(IMPR)=535.782 E(VDW )=629.356 E(ELEC)=-26149.172 | | E(HARM)=0.000 E(CDIH)=21.732 E(NCS )=0.000 E(NOE )=85.440 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7907.832 E(kin)=7651.697 temperature=353.387 | | Etotal =-15559.529 grad(E)=29.677 E(BOND)=2680.013 E(ANGL)=2350.135 | | E(DIHE)=4103.063 E(IMPR)=568.122 E(VDW )=511.067 E(ELEC)=-25893.217 | | E(HARM)=0.000 E(CDIH)=20.694 E(NCS )=0.000 E(NOE )=100.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.863 E(kin)=45.399 temperature=2.097 | | Etotal =169.912 grad(E)=0.234 E(BOND)=37.107 E(ANGL)=41.496 | | E(DIHE)=12.395 E(IMPR)=48.272 E(VDW )=66.630 E(ELEC)=138.174 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=8.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8422.657 E(kin)=7557.477 temperature=349.036 | | Etotal =-15980.134 grad(E)=29.175 E(BOND)=2691.400 E(ANGL)=2267.955 | | E(DIHE)=4120.366 E(IMPR)=498.058 E(VDW )=579.978 E(ELEC)=-26268.771 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=113.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8322.207 E(kin)=7608.247 temperature=351.381 | | Etotal =-15930.454 grad(E)=29.264 E(BOND)=2645.368 E(ANGL)=2266.325 | | E(DIHE)=4103.200 E(IMPR)=511.179 E(VDW )=604.205 E(ELEC)=-26183.064 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=104.903 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.962 E(kin)=43.750 temperature=2.021 | | Etotal =62.148 grad(E)=0.177 E(BOND)=32.187 E(ANGL)=31.307 | | E(DIHE)=10.521 E(IMPR)=16.651 E(VDW )=24.019 E(ELEC)=47.760 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=8.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8115.020 E(kin)=7629.972 temperature=352.384 | | Etotal =-15744.991 grad(E)=29.470 E(BOND)=2662.690 E(ANGL)=2308.230 | | E(DIHE)=4103.131 E(IMPR)=539.650 E(VDW )=557.636 E(ELEC)=-26038.141 | | E(HARM)=0.000 E(CDIH)=19.062 E(NCS )=0.000 E(NOE )=102.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=248.250 E(kin)=49.594 temperature=2.290 | | Etotal =225.306 grad(E)=0.293 E(BOND)=38.814 E(ANGL)=55.741 | | E(DIHE)=11.497 E(IMPR)=45.982 E(VDW )=68.388 E(ELEC)=178.015 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=8.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 970400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8493.517 E(kin)=7570.397 temperature=349.633 | | Etotal =-16063.914 grad(E)=29.175 E(BOND)=2615.045 E(ANGL)=2313.813 | | E(DIHE)=4104.218 E(IMPR)=480.540 E(VDW )=551.012 E(ELEC)=-26281.785 | | E(HARM)=0.000 E(CDIH)=24.598 E(NCS )=0.000 E(NOE )=128.647 | | 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)=-8457.979 E(kin)=7587.281 temperature=350.412 | | Etotal =-16045.260 grad(E)=29.171 E(BOND)=2631.022 E(ANGL)=2280.139 | | E(DIHE)=4109.562 E(IMPR)=497.842 E(VDW )=573.769 E(ELEC)=-26272.154 | | E(HARM)=0.000 E(CDIH)=18.326 E(NCS )=0.000 E(NOE )=116.235 | | 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)=42.603 E(kin)=38.222 temperature=1.765 | | Etotal =55.384 grad(E)=0.199 E(BOND)=31.744 E(ANGL)=31.147 | | E(DIHE)=5.737 E(IMPR)=15.489 E(VDW )=21.090 E(ELEC)=29.104 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8229.339 E(kin)=7615.742 temperature=351.727 | | Etotal =-15845.081 grad(E)=29.371 E(BOND)=2652.134 E(ANGL)=2298.866 | | E(DIHE)=4105.275 E(IMPR)=525.714 E(VDW )=563.014 E(ELEC)=-26116.145 | | E(HARM)=0.000 E(CDIH)=18.817 E(NCS )=0.000 E(NOE )=107.244 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=260.439 E(kin)=50.316 temperature=2.324 | | Etotal =234.308 grad(E)=0.300 E(BOND)=39.536 E(ANGL)=50.696 | | E(DIHE)=10.405 E(IMPR)=43.335 E(VDW )=57.654 E(ELEC)=183.243 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=9.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8503.228 E(kin)=7579.200 temperature=350.039 | | Etotal =-16082.428 grad(E)=29.180 E(BOND)=2585.759 E(ANGL)=2326.563 | | E(DIHE)=4089.411 E(IMPR)=519.351 E(VDW )=550.591 E(ELEC)=-26274.932 | | E(HARM)=0.000 E(CDIH)=18.335 E(NCS )=0.000 E(NOE )=102.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8513.980 E(kin)=7580.115 temperature=350.081 | | Etotal =-16094.096 grad(E)=29.091 E(BOND)=2621.785 E(ANGL)=2269.235 | | E(DIHE)=4096.620 E(IMPR)=516.879 E(VDW )=580.735 E(ELEC)=-26314.927 | | E(HARM)=0.000 E(CDIH)=17.313 E(NCS )=0.000 E(NOE )=118.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.048 E(kin)=36.049 temperature=1.665 | | Etotal =39.435 grad(E)=0.179 E(BOND)=31.013 E(ANGL)=36.976 | | E(DIHE)=9.759 E(IMPR)=13.003 E(VDW )=31.824 E(ELEC)=33.241 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=7.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8300.500 E(kin)=7606.835 temperature=351.315 | | Etotal =-15907.335 grad(E)=29.301 E(BOND)=2644.547 E(ANGL)=2291.459 | | E(DIHE)=4103.111 E(IMPR)=523.505 E(VDW )=567.444 E(ELEC)=-26165.841 | | E(HARM)=0.000 E(CDIH)=18.441 E(NCS )=0.000 E(NOE )=109.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=257.263 E(kin)=49.615 temperature=2.291 | | Etotal =230.630 grad(E)=0.301 E(BOND)=39.818 E(ANGL)=49.336 | | E(DIHE)=10.912 E(IMPR)=38.280 E(VDW )=52.963 E(ELEC)=181.297 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=10.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.01014 0.00684 0.01447 ang. mom. [amu A/ps] : -54247.96935-139625.61470-355922.06549 kin. ener. [Kcal/mol] : 0.15587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-8725.307 E(kin)=7130.578 temperature=329.320 | | Etotal =-15855.885 grad(E)=29.217 E(BOND)=2533.365 E(ANGL)=2397.760 | | E(DIHE)=4089.411 E(IMPR)=727.092 E(VDW )=550.591 E(ELEC)=-26274.932 | | E(HARM)=0.000 E(CDIH)=18.335 E(NCS )=0.000 E(NOE )=102.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 975068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9468.341 E(kin)=6988.287 temperature=322.748 | | Etotal =-16456.629 grad(E)=28.791 E(BOND)=2610.971 E(ANGL)=2225.195 | | E(DIHE)=4087.311 E(IMPR)=504.889 E(VDW )=634.946 E(ELEC)=-26657.130 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=122.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9195.815 E(kin)=7126.656 temperature=329.139 | | Etotal =-16322.471 grad(E)=28.553 E(BOND)=2540.773 E(ANGL)=2216.611 | | E(DIHE)=4104.318 E(IMPR)=541.890 E(VDW )=549.763 E(ELEC)=-26414.575 | | E(HARM)=0.000 E(CDIH)=19.889 E(NCS )=0.000 E(NOE )=118.860 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.938 E(kin)=54.246 temperature=2.505 | | Etotal =182.157 grad(E)=0.291 E(BOND)=44.811 E(ANGL)=55.376 | | E(DIHE)=17.300 E(IMPR)=46.421 E(VDW )=39.162 E(ELEC)=118.095 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=7.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9628.990 E(kin)=7080.575 temperature=327.011 | | Etotal =-16709.565 grad(E)=27.884 E(BOND)=2519.020 E(ANGL)=2160.713 | | E(DIHE)=4112.818 E(IMPR)=464.886 E(VDW )=645.544 E(ELEC)=-26742.591 | | E(HARM)=0.000 E(CDIH)=10.037 E(NCS )=0.000 E(NOE )=120.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9559.397 E(kin)=7056.524 temperature=325.900 | | Etotal =-16615.921 grad(E)=28.202 E(BOND)=2499.845 E(ANGL)=2179.669 | | E(DIHE)=4097.141 E(IMPR)=494.404 E(VDW )=654.715 E(ELEC)=-26672.987 | | E(HARM)=0.000 E(CDIH)=17.954 E(NCS )=0.000 E(NOE )=113.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.422 E(kin)=39.145 temperature=1.808 | | Etotal =67.757 grad(E)=0.224 E(BOND)=39.814 E(ANGL)=33.934 | | E(DIHE)=10.685 E(IMPR)=18.101 E(VDW )=17.745 E(ELEC)=50.251 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=8.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9377.606 E(kin)=7091.590 temperature=327.519 | | Etotal =-16469.196 grad(E)=28.378 E(BOND)=2520.309 E(ANGL)=2198.140 | | E(DIHE)=4100.729 E(IMPR)=518.147 E(VDW )=602.239 E(ELEC)=-26543.781 | | E(HARM)=0.000 E(CDIH)=18.921 E(NCS )=0.000 E(NOE )=116.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=243.352 E(kin)=58.882 temperature=2.719 | | Etotal =201.033 grad(E)=0.313 E(BOND)=47.068 E(ANGL)=49.499 | | E(DIHE)=14.819 E(IMPR)=42.485 E(VDW )=60.647 E(ELEC)=157.892 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=8.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9750.637 E(kin)=7018.316 temperature=324.135 | | Etotal =-16768.953 grad(E)=27.794 E(BOND)=2477.606 E(ANGL)=2163.254 | | E(DIHE)=4104.610 E(IMPR)=479.216 E(VDW )=689.478 E(ELEC)=-26823.598 | | E(HARM)=0.000 E(CDIH)=18.141 E(NCS )=0.000 E(NOE )=122.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9685.978 E(kin)=7050.378 temperature=325.616 | | Etotal =-16736.357 grad(E)=28.004 E(BOND)=2477.699 E(ANGL)=2153.594 | | E(DIHE)=4094.145 E(IMPR)=484.569 E(VDW )=688.154 E(ELEC)=-26764.604 | | E(HARM)=0.000 E(CDIH)=17.300 E(NCS )=0.000 E(NOE )=112.788 | | 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)=41.874 E(kin)=30.428 temperature=1.405 | | Etotal =50.502 grad(E)=0.155 E(BOND)=34.695 E(ANGL)=26.008 | | E(DIHE)=9.163 E(IMPR)=15.825 E(VDW )=32.941 E(ELEC)=43.602 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=8.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9480.397 E(kin)=7077.853 temperature=326.885 | | Etotal =-16558.250 grad(E)=28.253 E(BOND)=2506.106 E(ANGL)=2183.291 | | E(DIHE)=4098.534 E(IMPR)=506.954 E(VDW )=630.877 E(ELEC)=-26617.389 | | E(HARM)=0.000 E(CDIH)=18.381 E(NCS )=0.000 E(NOE )=114.995 | | 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 150 steps ----------------------- | E(kin)+E(total)=247.379 E(kin)=54.749 temperature=2.529 | | Etotal =208.936 grad(E)=0.323 E(BOND)=47.767 E(ANGL)=47.957 | | E(DIHE)=13.565 E(IMPR)=39.209 E(VDW )=66.738 E(ELEC)=167.600 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=8.624 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 977502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9760.002 E(kin)=7025.732 temperature=324.478 | | Etotal =-16785.734 grad(E)=28.194 E(BOND)=2520.586 E(ANGL)=2165.917 | | E(DIHE)=4103.392 E(IMPR)=493.667 E(VDW )=688.377 E(ELEC)=-26880.448 | | E(HARM)=0.000 E(CDIH)=22.697 E(NCS )=0.000 E(NOE )=100.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9741.597 E(kin)=7040.293 temperature=325.150 | | Etotal =-16781.890 grad(E)=27.920 E(BOND)=2468.981 E(ANGL)=2155.363 | | E(DIHE)=4101.967 E(IMPR)=496.124 E(VDW )=687.865 E(ELEC)=-26813.608 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=104.225 | | 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)=19.865 E(kin)=36.050 temperature=1.665 | | Etotal =40.511 grad(E)=0.190 E(BOND)=39.290 E(ANGL)=31.274 | | E(DIHE)=10.990 E(IMPR)=22.789 E(VDW )=15.284 E(ELEC)=41.401 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=7.647 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9545.697 E(kin)=7068.463 temperature=326.451 | | Etotal =-16614.160 grad(E)=28.170 E(BOND)=2496.825 E(ANGL)=2176.309 | | E(DIHE)=4099.393 E(IMPR)=504.246 E(VDW )=645.124 E(ELEC)=-26666.443 | | E(HARM)=0.000 E(CDIH)=18.084 E(NCS )=0.000 E(NOE )=112.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=242.463 E(kin)=53.268 temperature=2.460 | | Etotal =206.225 grad(E)=0.329 E(BOND)=48.534 E(ANGL)=45.997 | | E(DIHE)=13.054 E(IMPR)=36.123 E(VDW )=63.307 E(ELEC)=169.455 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=9.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.01772 -0.00572 -0.02629 ang. mom. [amu A/ps] :-215327.15500 187010.44223 168214.71112 kin. ener. [Kcal/mol] : 0.45038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-10072.429 E(kin)=6496.375 temperature=300.030 | | Etotal =-16568.804 grad(E)=28.368 E(BOND)=2471.454 E(ANGL)=2238.377 | | E(DIHE)=4103.392 E(IMPR)=687.269 E(VDW )=688.377 E(ELEC)=-26880.448 | | E(HARM)=0.000 E(CDIH)=22.697 E(NCS )=0.000 E(NOE )=100.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 979156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10859.686 E(kin)=6520.925 temperature=301.164 | | Etotal =-17380.611 grad(E)=27.187 E(BOND)=2385.432 E(ANGL)=1989.861 | | E(DIHE)=4107.570 E(IMPR)=454.849 E(VDW )=856.569 E(ELEC)=-27316.301 | | E(HARM)=0.000 E(CDIH)=24.919 E(NCS )=0.000 E(NOE )=116.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10572.921 E(kin)=6592.102 temperature=304.451 | | Etotal =-17165.022 grad(E)=27.343 E(BOND)=2397.858 E(ANGL)=2062.207 | | E(DIHE)=4101.013 E(IMPR)=500.121 E(VDW )=739.551 E(ELEC)=-27092.019 | | E(HARM)=0.000 E(CDIH)=16.733 E(NCS )=0.000 E(NOE )=109.514 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=255.208 E(kin)=58.126 temperature=2.685 | | Etotal =214.505 grad(E)=0.294 E(BOND)=44.009 E(ANGL)=60.780 | | E(DIHE)=10.350 E(IMPR)=51.371 E(VDW )=63.638 E(ELEC)=132.260 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=5.298 | | 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 979879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11000.000 E(kin)=6500.661 temperature=300.228 | | Etotal =-17500.661 grad(E)=26.952 E(BOND)=2337.552 E(ANGL)=2017.360 | | E(DIHE)=4095.852 E(IMPR)=458.296 E(VDW )=746.534 E(ELEC)=-27300.220 | | E(HARM)=0.000 E(CDIH)=25.572 E(NCS )=0.000 E(NOE )=118.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10956.329 E(kin)=6512.306 temperature=300.766 | | Etotal =-17468.636 grad(E)=26.988 E(BOND)=2364.541 E(ANGL)=2021.233 | | E(DIHE)=4106.667 E(IMPR)=455.631 E(VDW )=796.288 E(ELEC)=-27345.784 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=117.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.128 E(kin)=29.648 temperature=1.369 | | Etotal =51.009 grad(E)=0.135 E(BOND)=32.587 E(ANGL)=22.129 | | E(DIHE)=13.723 E(IMPR)=10.990 E(VDW )=27.342 E(ELEC)=31.052 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10764.625 E(kin)=6552.204 temperature=302.608 | | Etotal =-17316.829 grad(E)=27.165 E(BOND)=2381.199 E(ANGL)=2041.720 | | E(DIHE)=4103.840 E(IMPR)=477.876 E(VDW )=767.919 E(ELEC)=-27218.902 | | E(HARM)=0.000 E(CDIH)=16.206 E(NCS )=0.000 E(NOE )=113.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=265.750 E(kin)=60.997 temperature=2.817 | | Etotal =217.606 grad(E)=0.289 E(BOND)=42.153 E(ANGL)=50.117 | | E(DIHE)=12.478 E(IMPR)=43.298 E(VDW )=56.599 E(ELEC)=159.147 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=7.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 982997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11026.353 E(kin)=6510.561 temperature=300.685 | | Etotal =-17536.914 grad(E)=26.873 E(BOND)=2349.480 E(ANGL)=2027.680 | | E(DIHE)=4089.822 E(IMPR)=450.561 E(VDW )=809.778 E(ELEC)=-27397.304 | | E(HARM)=0.000 E(CDIH)=24.170 E(NCS )=0.000 E(NOE )=108.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11021.571 E(kin)=6498.398 temperature=300.123 | | Etotal =-17519.969 grad(E)=26.876 E(BOND)=2355.930 E(ANGL)=2003.344 | | E(DIHE)=4101.071 E(IMPR)=461.327 E(VDW )=795.238 E(ELEC)=-27377.122 | | E(HARM)=0.000 E(CDIH)=16.722 E(NCS )=0.000 E(NOE )=123.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.984 E(kin)=30.530 temperature=1.410 | | Etotal =30.002 grad(E)=0.125 E(BOND)=40.288 E(ANGL)=29.504 | | E(DIHE)=6.379 E(IMPR)=18.242 E(VDW )=31.772 E(ELEC)=54.824 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=8.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10850.274 E(kin)=6534.269 temperature=301.780 | | Etotal =-17384.543 grad(E)=27.069 E(BOND)=2372.776 E(ANGL)=2028.928 | | E(DIHE)=4102.917 E(IMPR)=472.360 E(VDW )=777.026 E(ELEC)=-27271.642 | | E(HARM)=0.000 E(CDIH)=16.378 E(NCS )=0.000 E(NOE )=116.715 | | 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 150 steps ----------------------- | E(kin)+E(total)=248.583 E(kin)=58.605 temperature=2.707 | | Etotal =202.580 grad(E)=0.282 E(BOND)=43.215 E(ANGL)=47.874 | | E(DIHE)=10.912 E(IMPR)=37.704 E(VDW )=51.361 E(ELEC)=153.134 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=8.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 986652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11101.538 E(kin)=6505.803 temperature=300.465 | | Etotal =-17607.342 grad(E)=26.895 E(BOND)=2384.018 E(ANGL)=1982.465 | | E(DIHE)=4097.667 E(IMPR)=468.514 E(VDW )=743.186 E(ELEC)=-27391.883 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=95.194 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11033.341 E(kin)=6506.397 temperature=300.493 | | Etotal =-17539.738 grad(E)=26.874 E(BOND)=2352.843 E(ANGL)=2024.198 | | E(DIHE)=4090.600 E(IMPR)=460.873 E(VDW )=794.765 E(ELEC)=-27381.142 | | E(HARM)=0.000 E(CDIH)=17.670 E(NCS )=0.000 E(NOE )=100.454 | | 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)=37.385 E(kin)=43.768 temperature=2.021 | | Etotal =61.154 grad(E)=0.207 E(BOND)=40.927 E(ANGL)=32.053 | | E(DIHE)=5.481 E(IMPR)=12.864 E(VDW )=26.589 E(ELEC)=46.376 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=6.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10896.041 E(kin)=6527.301 temperature=301.458 | | Etotal =-17423.341 grad(E)=27.020 E(BOND)=2367.793 E(ANGL)=2027.746 | | E(DIHE)=4099.838 E(IMPR)=469.488 E(VDW )=781.460 E(ELEC)=-27299.017 | | E(HARM)=0.000 E(CDIH)=16.701 E(NCS )=0.000 E(NOE )=112.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.171 E(kin)=56.573 temperature=2.613 | | Etotal =190.341 grad(E)=0.278 E(BOND)=43.519 E(ANGL)=44.497 | | E(DIHE)=11.192 E(IMPR)=33.650 E(VDW )=47.056 E(ELEC)=142.736 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=10.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.01854 -0.00814 0.00071 ang. mom. [amu A/ps] : 117937.91041 45219.59526-189424.99405 kin. ener. [Kcal/mol] : 0.17819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-11615.613 E(kin)=5824.651 temperature=269.007 | | Etotal =-17440.264 grad(E)=27.164 E(BOND)=2335.485 E(ANGL)=2049.930 | | E(DIHE)=4097.667 E(IMPR)=616.660 E(VDW )=743.186 E(ELEC)=-27391.883 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=95.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 989971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12042.909 E(kin)=5983.600 temperature=276.348 | | Etotal =-18026.509 grad(E)=26.344 E(BOND)=2291.259 E(ANGL)=1869.762 | | E(DIHE)=4124.406 E(IMPR)=428.859 E(VDW )=808.978 E(ELEC)=-27669.917 | | E(HARM)=0.000 E(CDIH)=20.516 E(NCS )=0.000 E(NOE )=99.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11858.457 E(kin)=6009.335 temperature=277.536 | | Etotal =-17867.793 grad(E)=26.507 E(BOND)=2270.123 E(ANGL)=1920.409 | | E(DIHE)=4108.961 E(IMPR)=456.101 E(VDW )=756.161 E(ELEC)=-27505.095 | | E(HARM)=0.000 E(CDIH)=15.028 E(NCS )=0.000 E(NOE )=110.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.860 E(kin)=39.699 temperature=1.833 | | Etotal =133.919 grad(E)=0.180 E(BOND)=47.647 E(ANGL)=28.188 | | E(DIHE)=8.528 E(IMPR)=32.752 E(VDW )=25.772 E(ELEC)=82.657 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=11.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12323.589 E(kin)=5974.573 temperature=275.931 | | Etotal =-18298.162 grad(E)=26.015 E(BOND)=2248.998 E(ANGL)=1880.477 | | E(DIHE)=4083.821 E(IMPR)=432.583 E(VDW )=828.137 E(ELEC)=-27913.739 | | E(HARM)=0.000 E(CDIH)=17.580 E(NCS )=0.000 E(NOE )=123.980 | | 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)=-12165.747 E(kin)=5988.563 temperature=276.577 | | Etotal =-18154.310 grad(E)=26.171 E(BOND)=2254.107 E(ANGL)=1868.913 | | E(DIHE)=4099.292 E(IMPR)=441.941 E(VDW )=851.033 E(ELEC)=-27793.680 | | E(HARM)=0.000 E(CDIH)=13.972 E(NCS )=0.000 E(NOE )=110.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.839 E(kin)=33.336 temperature=1.540 | | Etotal =101.892 grad(E)=0.141 E(BOND)=48.331 E(ANGL)=46.690 | | E(DIHE)=14.505 E(IMPR)=15.690 E(VDW )=27.786 E(ELEC)=76.854 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=10.053 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12012.102 E(kin)=5998.949 temperature=277.057 | | Etotal =-18011.051 grad(E)=26.339 E(BOND)=2262.115 E(ANGL)=1894.661 | | E(DIHE)=4104.127 E(IMPR)=449.021 E(VDW )=803.597 E(ELEC)=-27649.388 | | E(HARM)=0.000 E(CDIH)=14.500 E(NCS )=0.000 E(NOE )=110.316 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.883 E(kin)=38.099 temperature=1.760 | | Etotal =186.229 grad(E)=0.233 E(BOND)=48.654 E(ANGL)=46.370 | | E(DIHE)=12.842 E(IMPR)=26.637 E(VDW )=54.482 E(ELEC)=164.893 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=10.984 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 990313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12348.642 E(kin)=6014.419 temperature=277.771 | | Etotal =-18363.061 grad(E)=25.868 E(BOND)=2267.199 E(ANGL)=1818.716 | | E(DIHE)=4118.565 E(IMPR)=473.968 E(VDW )=891.117 E(ELEC)=-28035.771 | | E(HARM)=0.000 E(CDIH)=13.001 E(NCS )=0.000 E(NOE )=90.143 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12321.509 E(kin)=5958.239 temperature=275.176 | | Etotal =-18279.748 grad(E)=26.007 E(BOND)=2236.971 E(ANGL)=1871.636 | | E(DIHE)=4106.381 E(IMPR)=434.355 E(VDW )=895.091 E(ELEC)=-27951.762 | | E(HARM)=0.000 E(CDIH)=12.633 E(NCS )=0.000 E(NOE )=114.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.197 E(kin)=30.090 temperature=1.390 | | Etotal =37.607 grad(E)=0.130 E(BOND)=39.837 E(ANGL)=25.794 | | E(DIHE)=14.360 E(IMPR)=19.107 E(VDW )=22.404 E(ELEC)=58.357 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=9.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12115.238 E(kin)=5985.379 temperature=276.430 | | Etotal =-18100.617 grad(E)=26.228 E(BOND)=2253.734 E(ANGL)=1886.986 | | E(DIHE)=4104.878 E(IMPR)=444.132 E(VDW )=834.095 E(ELEC)=-27750.179 | | E(HARM)=0.000 E(CDIH)=13.878 E(NCS )=0.000 E(NOE )=111.859 | | 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 150 steps ----------------------- | E(kin)+E(total)=216.837 E(kin)=40.469 temperature=1.869 | | Etotal =199.089 grad(E)=0.257 E(BOND)=47.409 E(ANGL)=42.108 | | E(DIHE)=13.410 E(IMPR)=25.348 E(VDW )=63.296 E(ELEC)=198.946 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=10.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 992566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12324.773 E(kin)=5957.859 temperature=275.159 | | Etotal =-18282.632 grad(E)=26.026 E(BOND)=2307.178 E(ANGL)=1799.737 | | E(DIHE)=4109.106 E(IMPR)=443.458 E(VDW )=940.544 E(ELEC)=-28008.894 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=117.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12373.031 E(kin)=5950.708 temperature=274.829 | | Etotal =-18323.739 grad(E)=25.934 E(BOND)=2231.952 E(ANGL)=1855.756 | | E(DIHE)=4119.256 E(IMPR)=432.728 E(VDW )=867.056 E(ELEC)=-27951.392 | | E(HARM)=0.000 E(CDIH)=14.003 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 50 steps ----------------------- | E(kin)+E(total)=30.505 E(kin)=34.237 temperature=1.581 | | Etotal =45.337 grad(E)=0.101 E(BOND)=44.544 E(ANGL)=28.822 | | E(DIHE)=6.753 E(IMPR)=18.122 E(VDW )=35.533 E(ELEC)=46.720 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=11.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12179.686 E(kin)=5976.711 temperature=276.030 | | Etotal =-18156.397 grad(E)=26.154 E(BOND)=2248.288 E(ANGL)=1879.179 | | E(DIHE)=4108.473 E(IMPR)=441.281 E(VDW )=842.335 E(ELEC)=-27800.482 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=110.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=218.991 E(kin)=41.794 temperature=1.930 | | Etotal =198.936 grad(E)=0.262 E(BOND)=47.652 E(ANGL)=41.477 | | E(DIHE)=13.602 E(IMPR)=24.256 E(VDW )=59.365 E(ELEC)=194.478 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=11.168 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.01263 0.00801 -0.03693 ang. mom. [amu A/ps] : -38835.80185-281541.10235 -21111.23586 kin. ener. [Kcal/mol] : 0.68893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-12593.846 E(kin)=5520.918 temperature=254.979 | | Etotal =-18114.764 grad(E)=26.518 E(BOND)=2263.295 E(ANGL)=1864.425 | | E(DIHE)=4109.106 E(IMPR)=590.521 E(VDW )=940.544 E(ELEC)=-28008.894 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=117.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 995097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13423.516 E(kin)=5504.270 temperature=254.210 | | Etotal =-18927.785 grad(E)=24.692 E(BOND)=2086.114 E(ANGL)=1678.821 | | E(DIHE)=4130.407 E(IMPR)=427.193 E(VDW )=903.856 E(ELEC)=-28260.477 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=95.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13155.347 E(kin)=5512.793 temperature=254.604 | | Etotal =-18668.140 grad(E)=25.423 E(BOND)=2132.509 E(ANGL)=1765.538 | | E(DIHE)=4129.292 E(IMPR)=441.958 E(VDW )=872.107 E(ELEC)=-28131.423 | | E(HARM)=0.000 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=107.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.766 E(kin)=70.259 temperature=3.245 | | Etotal =172.758 grad(E)=0.317 E(BOND)=44.712 E(ANGL)=38.330 | | E(DIHE)=14.364 E(IMPR)=27.238 E(VDW )=25.098 E(ELEC)=94.495 | | E(HARM)=0.000 E(CDIH)=3.674 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 | ------------------------------------------------------------------------------- NBONDS: found 996018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13496.220 E(kin)=5366.976 temperature=247.869 | | Etotal =-18863.196 grad(E)=25.146 E(BOND)=2147.056 E(ANGL)=1702.798 | | E(DIHE)=4129.685 E(IMPR)=424.833 E(VDW )=916.472 E(ELEC)=-28329.196 | | E(HARM)=0.000 E(CDIH)=15.812 E(NCS )=0.000 E(NOE )=129.344 | | 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)=-13467.230 E(kin)=5419.622 temperature=250.301 | | Etotal =-18886.852 grad(E)=25.093 E(BOND)=2109.108 E(ANGL)=1712.310 | | E(DIHE)=4133.066 E(IMPR)=410.884 E(VDW )=949.883 E(ELEC)=-28325.283 | | E(HARM)=0.000 E(CDIH)=12.482 E(NCS )=0.000 E(NOE )=110.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.606 E(kin)=32.634 temperature=1.507 | | Etotal =36.764 grad(E)=0.247 E(BOND)=35.243 E(ANGL)=24.964 | | E(DIHE)=8.278 E(IMPR)=15.716 E(VDW )=34.550 E(ELEC)=41.196 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=11.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13311.289 E(kin)=5466.207 temperature=252.452 | | Etotal =-18777.496 grad(E)=25.258 E(BOND)=2120.808 E(ANGL)=1738.924 | | E(DIHE)=4131.179 E(IMPR)=426.421 E(VDW )=910.995 E(ELEC)=-28228.353 | | E(HARM)=0.000 E(CDIH)=13.191 E(NCS )=0.000 E(NOE )=109.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=228.183 E(kin)=71.908 temperature=3.321 | | Etotal =166.004 grad(E)=0.329 E(BOND)=41.923 E(ANGL)=41.887 | | E(DIHE)=11.874 E(IMPR)=27.127 E(VDW )=49.235 E(ELEC)=121.279 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=9.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 997465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13553.547 E(kin)=5443.642 temperature=251.410 | | Etotal =-18997.189 grad(E)=25.128 E(BOND)=2083.693 E(ANGL)=1750.887 | | E(DIHE)=4111.853 E(IMPR)=404.148 E(VDW )=958.624 E(ELEC)=-28423.882 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=107.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13520.530 E(kin)=5423.030 temperature=250.458 | | Etotal =-18943.561 grad(E)=24.998 E(BOND)=2098.531 E(ANGL)=1715.362 | | E(DIHE)=4122.319 E(IMPR)=419.623 E(VDW )=938.588 E(ELEC)=-28356.983 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=105.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.059 E(kin)=33.755 temperature=1.559 | | Etotal =37.540 grad(E)=0.248 E(BOND)=44.732 E(ANGL)=36.085 | | E(DIHE)=8.483 E(IMPR)=8.718 E(VDW )=27.254 E(ELEC)=54.044 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=7.035 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13381.036 E(kin)=5451.815 temperature=251.788 | | Etotal =-18832.851 grad(E)=25.171 E(BOND)=2113.383 E(ANGL)=1731.070 | | E(DIHE)=4128.226 E(IMPR)=424.155 E(VDW )=920.193 E(ELEC)=-28271.230 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=107.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.967 E(kin)=65.125 temperature=3.008 | | Etotal =158.018 grad(E)=0.328 E(BOND)=44.147 E(ANGL)=41.558 | | E(DIHE)=11.637 E(IMPR)=22.938 E(VDW )=45.087 E(ELEC)=120.234 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=9.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1000847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13629.442 E(kin)=5434.564 temperature=250.991 | | Etotal =-19064.007 grad(E)=25.053 E(BOND)=2101.775 E(ANGL)=1749.997 | | E(DIHE)=4089.914 E(IMPR)=428.525 E(VDW )=1047.148 E(ELEC)=-28597.838 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=101.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13587.229 E(kin)=5422.518 temperature=250.435 | | Etotal =-19009.748 grad(E)=24.943 E(BOND)=2096.803 E(ANGL)=1713.281 | | E(DIHE)=4109.517 E(IMPR)=413.389 E(VDW )=981.006 E(ELEC)=-28445.241 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=108.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.244 E(kin)=40.207 temperature=1.857 | | Etotal =48.065 grad(E)=0.299 E(BOND)=33.588 E(ANGL)=30.653 | | E(DIHE)=9.730 E(IMPR)=13.419 E(VDW )=25.185 E(ELEC)=66.123 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=4.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13432.584 E(kin)=5444.491 temperature=251.449 | | Etotal =-18877.075 grad(E)=25.114 E(BOND)=2109.238 E(ANGL)=1726.623 | | E(DIHE)=4123.549 E(IMPR)=421.463 E(VDW )=935.396 E(ELEC)=-28314.733 | | E(HARM)=0.000 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=108.116 | | 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 200 steps ----------------------- | E(kin)+E(total)=203.603 E(kin)=61.205 temperature=2.827 | | Etotal =158.657 grad(E)=0.336 E(BOND)=42.371 E(ANGL)=39.869 | | E(DIHE)=13.815 E(IMPR)=21.480 E(VDW )=48.750 E(ELEC)=132.713 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.00577 -0.00138 -0.01653 ang. mom. [amu A/ps] : 72005.19445 241758.63660 -41686.66789 kin. ener. [Kcal/mol] : 0.13386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-14050.427 E(kin)=4854.333 temperature=224.193 | | Etotal =-18904.760 grad(E)=25.773 E(BOND)=2063.819 E(ANGL)=1811.519 | | E(DIHE)=4089.914 E(IMPR)=564.206 E(VDW )=1047.148 E(ELEC)=-28597.838 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=101.640 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1004095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14681.205 E(kin)=4881.765 temperature=225.460 | | Etotal =-19562.970 grad(E)=24.353 E(BOND)=1979.930 E(ANGL)=1620.679 | | E(DIHE)=4117.087 E(IMPR)=380.398 E(VDW )=1067.634 E(ELEC)=-28848.706 | | E(HARM)=0.000 E(CDIH)=12.168 E(NCS )=0.000 E(NOE )=107.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14461.790 E(kin)=4948.653 temperature=228.550 | | Etotal =-19410.443 grad(E)=24.437 E(BOND)=1992.392 E(ANGL)=1645.317 | | E(DIHE)=4109.794 E(IMPR)=411.673 E(VDW )=991.913 E(ELEC)=-28689.169 | | E(HARM)=0.000 E(CDIH)=13.322 E(NCS )=0.000 E(NOE )=114.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.690 E(kin)=53.663 temperature=2.478 | | Etotal =150.136 grad(E)=0.323 E(BOND)=30.326 E(ANGL)=44.156 | | E(DIHE)=9.515 E(IMPR)=31.011 E(VDW )=37.218 E(ELEC)=90.425 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=5.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1004536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14855.122 E(kin)=4912.471 temperature=226.878 | | Etotal =-19767.593 grad(E)=23.815 E(BOND)=1953.848 E(ANGL)=1517.006 | | E(DIHE)=4111.014 E(IMPR)=409.089 E(VDW )=1088.202 E(ELEC)=-28974.931 | | E(HARM)=0.000 E(CDIH)=14.615 E(NCS )=0.000 E(NOE )=113.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14788.053 E(kin)=4892.462 temperature=225.954 | | Etotal =-19680.515 grad(E)=24.043 E(BOND)=1960.858 E(ANGL)=1584.510 | | E(DIHE)=4122.452 E(IMPR)=389.753 E(VDW )=1074.348 E(ELEC)=-28925.806 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=101.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.402 E(kin)=26.037 temperature=1.202 | | Etotal =51.977 grad(E)=0.218 E(BOND)=19.238 E(ANGL)=35.681 | | E(DIHE)=5.465 E(IMPR)=11.940 E(VDW )=24.463 E(ELEC)=38.201 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=7.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14624.921 E(kin)=4920.558 temperature=227.252 | | Etotal =-19545.479 grad(E)=24.240 E(BOND)=1976.625 E(ANGL)=1614.914 | | E(DIHE)=4116.123 E(IMPR)=400.713 E(VDW )=1033.131 E(ELEC)=-28807.487 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=107.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=213.538 E(kin)=50.677 temperature=2.340 | | Etotal =175.658 grad(E)=0.339 E(BOND)=29.891 E(ANGL)=50.357 | | E(DIHE)=10.013 E(IMPR)=25.928 E(VDW )=51.872 E(ELEC)=137.176 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=8.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1006455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14931.856 E(kin)=4840.261 temperature=223.544 | | Etotal =-19772.117 grad(E)=23.762 E(BOND)=1986.891 E(ANGL)=1560.984 | | E(DIHE)=4122.560 E(IMPR)=400.172 E(VDW )=1183.772 E(ELEC)=-29132.609 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=95.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14903.531 E(kin)=4879.988 temperature=225.378 | | Etotal =-19783.519 grad(E)=23.937 E(BOND)=1950.696 E(ANGL)=1586.573 | | E(DIHE)=4118.290 E(IMPR)=386.446 E(VDW )=1133.641 E(ELEC)=-29081.709 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=110.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.183 E(kin)=31.465 temperature=1.453 | | Etotal =38.801 grad(E)=0.195 E(BOND)=26.174 E(ANGL)=23.067 | | E(DIHE)=9.578 E(IMPR)=14.065 E(VDW )=32.672 E(ELEC)=64.772 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14717.791 E(kin)=4907.035 temperature=226.627 | | Etotal =-19624.826 grad(E)=24.139 E(BOND)=1967.982 E(ANGL)=1605.467 | | E(DIHE)=4116.845 E(IMPR)=395.957 E(VDW )=1066.634 E(ELEC)=-28898.894 | | E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=108.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.935 E(kin)=49.070 temperature=2.266 | | Etotal =183.478 grad(E)=0.331 E(BOND)=31.200 E(ANGL)=45.237 | | E(DIHE)=9.923 E(IMPR)=23.650 E(VDW )=66.291 E(ELEC)=175.082 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=8.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14864.042 E(kin)=4960.616 temperature=229.102 | | Etotal =-19824.658 grad(E)=23.626 E(BOND)=1945.037 E(ANGL)=1585.991 | | E(DIHE)=4110.290 E(IMPR)=375.226 E(VDW )=1135.129 E(ELEC)=-29096.701 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=106.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14863.799 E(kin)=4865.872 temperature=224.726 | | Etotal =-19729.671 grad(E)=23.954 E(BOND)=1962.055 E(ANGL)=1587.117 | | E(DIHE)=4128.390 E(IMPR)=396.220 E(VDW )=1120.311 E(ELEC)=-29040.125 | | E(HARM)=0.000 E(CDIH)=11.090 E(NCS )=0.000 E(NOE )=105.271 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.249 E(kin)=35.211 temperature=1.626 | | Etotal =39.720 grad(E)=0.192 E(BOND)=27.420 E(ANGL)=21.531 | | E(DIHE)=6.161 E(IMPR)=12.320 E(VDW )=31.169 E(ELEC)=52.893 | | E(HARM)=0.000 E(CDIH)=2.812 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14754.293 E(kin)=4896.744 temperature=226.152 | | Etotal =-19651.037 grad(E)=24.093 E(BOND)=1966.500 E(ANGL)=1600.879 | | E(DIHE)=4119.731 E(IMPR)=396.023 E(VDW )=1080.053 E(ELEC)=-28934.202 | | E(HARM)=0.000 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=107.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.438 E(kin)=49.331 temperature=2.278 | | Etotal =166.444 grad(E)=0.313 E(BOND)=30.407 E(ANGL)=41.398 | | E(DIHE)=10.408 E(IMPR)=21.389 E(VDW )=63.867 E(ELEC)=165.619 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=7.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.02150 -0.02049 0.02034 ang. mom. [amu A/ps] : 11299.34512 -71664.52446 -16709.15032 kin. ener. [Kcal/mol] : 0.56235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-15423.089 E(kin)=4348.847 temperature=200.848 | | Etotal =-19771.935 grad(E)=23.788 E(BOND)=1908.210 E(ANGL)=1647.549 | | E(DIHE)=4110.290 E(IMPR)=403.217 E(VDW )=1135.129 E(ELEC)=-29096.701 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=106.536 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1011004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16016.322 E(kin)=4343.507 temperature=200.601 | | Etotal =-20359.828 grad(E)=22.761 E(BOND)=1859.031 E(ANGL)=1463.605 | | E(DIHE)=4113.315 E(IMPR)=351.473 E(VDW )=1030.224 E(ELEC)=-29285.817 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=93.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15758.834 E(kin)=4402.471 temperature=203.325 | | Etotal =-20161.306 grad(E)=23.049 E(BOND)=1863.020 E(ANGL)=1481.631 | | E(DIHE)=4122.728 E(IMPR)=368.645 E(VDW )=1056.852 E(ELEC)=-29165.329 | | E(HARM)=0.000 E(CDIH)=11.253 E(NCS )=0.000 E(NOE )=99.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.549 E(kin)=33.316 temperature=1.539 | | Etotal =162.075 grad(E)=0.282 E(BOND)=42.316 E(ANGL)=43.115 | | E(DIHE)=5.459 E(IMPR)=10.466 E(VDW )=39.207 E(ELEC)=64.294 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=7.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16106.176 E(kin)=4346.361 temperature=200.733 | | Etotal =-20452.536 grad(E)=22.554 E(BOND)=1851.315 E(ANGL)=1407.227 | | E(DIHE)=4110.449 E(IMPR)=362.763 E(VDW )=1134.518 E(ELEC)=-29433.092 | | E(HARM)=0.000 E(CDIH)=14.314 E(NCS )=0.000 E(NOE )=99.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16041.353 E(kin)=4341.347 temperature=200.502 | | Etotal =-20382.701 grad(E)=22.709 E(BOND)=1830.415 E(ANGL)=1455.732 | | E(DIHE)=4109.030 E(IMPR)=355.463 E(VDW )=1134.467 E(ELEC)=-29383.924 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=103.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.194 E(kin)=26.659 temperature=1.231 | | Etotal =47.534 grad(E)=0.158 E(BOND)=31.929 E(ANGL)=25.364 | | E(DIHE)=10.082 E(IMPR)=11.755 E(VDW )=30.282 E(ELEC)=63.898 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=9.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15900.094 E(kin)=4371.909 temperature=201.913 | | Etotal =-20272.003 grad(E)=22.879 E(BOND)=1846.718 E(ANGL)=1468.682 | | E(DIHE)=4115.879 E(IMPR)=362.054 E(VDW )=1095.659 E(ELEC)=-29274.627 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=101.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.085 E(kin)=42.946 temperature=1.983 | | Etotal =162.843 grad(E)=0.285 E(BOND)=40.875 E(ANGL)=37.667 | | E(DIHE)=10.613 E(IMPR)=12.935 E(VDW )=52.279 E(ELEC)=126.705 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=8.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16118.401 E(kin)=4353.029 temperature=201.041 | | Etotal =-20471.429 grad(E)=22.649 E(BOND)=1846.590 E(ANGL)=1424.136 | | E(DIHE)=4098.226 E(IMPR)=341.637 E(VDW )=1197.443 E(ELEC)=-29501.183 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=105.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16114.866 E(kin)=4332.647 temperature=200.100 | | Etotal =-20447.513 grad(E)=22.584 E(BOND)=1820.518 E(ANGL)=1444.625 | | E(DIHE)=4108.421 E(IMPR)=345.900 E(VDW )=1127.931 E(ELEC)=-29406.976 | | E(HARM)=0.000 E(CDIH)=11.538 E(NCS )=0.000 E(NOE )=100.530 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.465 E(kin)=23.881 temperature=1.103 | | Etotal =24.275 grad(E)=0.167 E(BOND)=26.962 E(ANGL)=21.046 | | E(DIHE)=7.641 E(IMPR)=11.606 E(VDW )=25.775 E(ELEC)=46.084 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=3.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15971.685 E(kin)=4358.822 temperature=201.309 | | Etotal =-20330.507 grad(E)=22.781 E(BOND)=1837.985 E(ANGL)=1460.663 | | E(DIHE)=4113.393 E(IMPR)=356.669 E(VDW )=1106.417 E(ELEC)=-29318.743 | | E(HARM)=0.000 E(CDIH)=11.764 E(NCS )=0.000 E(NOE )=101.347 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.056 E(kin)=41.979 temperature=1.939 | | Etotal =157.227 grad(E)=0.288 E(BOND)=38.842 E(ANGL)=34.959 | | E(DIHE)=10.340 E(IMPR)=14.643 E(VDW )=47.697 E(ELEC)=123.706 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=7.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1015596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16088.961 E(kin)=4351.765 temperature=200.983 | | Etotal =-20440.725 grad(E)=22.645 E(BOND)=1854.200 E(ANGL)=1471.851 | | E(DIHE)=4098.864 E(IMPR)=360.149 E(VDW )=1222.222 E(ELEC)=-29555.749 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=95.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16104.711 E(kin)=4326.732 temperature=199.827 | | Etotal =-20431.443 grad(E)=22.598 E(BOND)=1837.071 E(ANGL)=1458.289 | | E(DIHE)=4088.766 E(IMPR)=355.133 E(VDW )=1228.667 E(ELEC)=-29517.566 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=105.612 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.994 E(kin)=22.101 temperature=1.021 | | Etotal =31.029 grad(E)=0.147 E(BOND)=30.248 E(ANGL)=25.404 | | E(DIHE)=8.313 E(IMPR)=16.075 E(VDW )=19.567 E(ELEC)=34.009 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16004.941 E(kin)=4350.800 temperature=200.938 | | Etotal =-20355.741 grad(E)=22.735 E(BOND)=1837.756 E(ANGL)=1460.069 | | E(DIHE)=4107.236 E(IMPR)=356.285 E(VDW )=1136.979 E(ELEC)=-29368.449 | | E(HARM)=0.000 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=102.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.536 E(kin)=40.458 temperature=1.869 | | Etotal =143.844 grad(E)=0.272 E(BOND)=36.884 E(ANGL)=32.848 | | E(DIHE)=14.532 E(IMPR)=15.029 E(VDW )=67.854 E(ELEC)=138.487 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=6.951 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.01412 0.01356 -0.00348 ang. mom. [amu A/ps] : 163171.98874 86524.97155 111879.29412 kin. ener. [Kcal/mol] : 0.17152 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-16657.905 E(kin)=3745.292 temperature=172.973 | | Etotal =-20403.197 grad(E)=22.716 E(BOND)=1821.622 E(ANGL)=1528.697 | | E(DIHE)=4098.864 E(IMPR)=373.410 E(VDW )=1222.222 E(ELEC)=-29555.749 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=95.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1018615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17203.953 E(kin)=3807.712 temperature=175.856 | | Etotal =-21011.665 grad(E)=21.607 E(BOND)=1769.556 E(ANGL)=1323.937 | | E(DIHE)=4096.843 E(IMPR)=313.446 E(VDW )=1233.780 E(ELEC)=-29866.520 | | E(HARM)=0.000 E(CDIH)=10.897 E(NCS )=0.000 E(NOE )=106.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16978.499 E(kin)=3857.104 temperature=178.137 | | Etotal =-20835.603 grad(E)=21.772 E(BOND)=1748.708 E(ANGL)=1359.022 | | E(DIHE)=4096.368 E(IMPR)=328.319 E(VDW )=1219.892 E(ELEC)=-29702.631 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=101.493 | | 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)=170.783 E(kin)=33.327 temperature=1.539 | | Etotal =151.099 grad(E)=0.302 E(BOND)=34.840 E(ANGL)=45.146 | | E(DIHE)=4.950 E(IMPR)=17.578 E(VDW )=23.530 E(ELEC)=99.410 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=5.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17323.516 E(kin)=3797.947 temperature=175.405 | | Etotal =-21121.463 grad(E)=21.080 E(BOND)=1786.232 E(ANGL)=1280.863 | | E(DIHE)=4088.845 E(IMPR)=306.632 E(VDW )=1303.579 E(ELEC)=-29996.294 | | E(HARM)=0.000 E(CDIH)=13.836 E(NCS )=0.000 E(NOE )=94.844 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17267.078 E(kin)=3802.761 temperature=175.627 | | Etotal =-21069.839 grad(E)=21.372 E(BOND)=1718.020 E(ANGL)=1304.360 | | E(DIHE)=4093.629 E(IMPR)=311.568 E(VDW )=1252.361 E(ELEC)=-29860.235 | | E(HARM)=0.000 E(CDIH)=9.627 E(NCS )=0.000 E(NOE )=100.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.534 E(kin)=27.917 temperature=1.289 | | Etotal =44.804 grad(E)=0.287 E(BOND)=41.905 E(ANGL)=27.216 | | E(DIHE)=5.309 E(IMPR)=9.873 E(VDW )=28.691 E(ELEC)=56.111 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=7.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17122.788 E(kin)=3829.933 temperature=176.882 | | Etotal =-20952.721 grad(E)=21.572 E(BOND)=1733.364 E(ANGL)=1331.691 | | E(DIHE)=4094.999 E(IMPR)=319.944 E(VDW )=1236.126 E(ELEC)=-29781.433 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=101.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.735 E(kin)=41.028 temperature=1.895 | | Etotal =161.666 grad(E)=0.356 E(BOND)=41.477 E(ANGL)=46.221 | | E(DIHE)=5.312 E(IMPR)=16.534 E(VDW )=30.854 E(ELEC)=112.806 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=6.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17349.064 E(kin)=3817.885 temperature=176.326 | | Etotal =-21166.948 grad(E)=21.114 E(BOND)=1762.402 E(ANGL)=1285.137 | | E(DIHE)=4101.010 E(IMPR)=313.328 E(VDW )=1334.039 E(ELEC)=-30069.194 | | E(HARM)=0.000 E(CDIH)=10.761 E(NCS )=0.000 E(NOE )=95.569 | | 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)=-17343.000 E(kin)=3793.050 temperature=175.179 | | Etotal =-21136.050 grad(E)=21.253 E(BOND)=1713.121 E(ANGL)=1302.111 | | E(DIHE)=4098.348 E(IMPR)=319.812 E(VDW )=1335.761 E(ELEC)=-30017.143 | | E(HARM)=0.000 E(CDIH)=11.207 E(NCS )=0.000 E(NOE )=100.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.430 E(kin)=23.567 temperature=1.088 | | Etotal =25.561 grad(E)=0.171 E(BOND)=38.391 E(ANGL)=18.305 | | E(DIHE)=12.638 E(IMPR)=8.190 E(VDW )=11.319 E(ELEC)=38.809 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17196.192 E(kin)=3817.638 temperature=176.315 | | Etotal =-21013.831 grad(E)=21.466 E(BOND)=1726.616 E(ANGL)=1321.831 | | E(DIHE)=4096.115 E(IMPR)=319.900 E(VDW )=1269.338 E(ELEC)=-29860.003 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=101.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.644 E(kin)=40.120 temperature=1.853 | | Etotal =158.463 grad(E)=0.342 E(BOND)=41.584 E(ANGL)=41.598 | | E(DIHE)=8.634 E(IMPR)=14.304 E(VDW )=53.697 E(ELEC)=146.055 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1018035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17394.567 E(kin)=3796.146 temperature=175.322 | | Etotal =-21190.714 grad(E)=21.224 E(BOND)=1736.009 E(ANGL)=1303.387 | | E(DIHE)=4085.383 E(IMPR)=313.346 E(VDW )=1248.065 E(ELEC)=-29980.002 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=95.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17371.669 E(kin)=3794.868 temperature=175.263 | | Etotal =-21166.537 grad(E)=21.181 E(BOND)=1709.101 E(ANGL)=1302.690 | | E(DIHE)=4100.873 E(IMPR)=312.292 E(VDW )=1285.468 E(ELEC)=-29982.492 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=96.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.926 E(kin)=17.380 temperature=0.803 | | Etotal =20.135 grad(E)=0.143 E(BOND)=37.520 E(ANGL)=15.796 | | E(DIHE)=8.816 E(IMPR)=10.078 E(VDW )=21.891 E(ELEC)=42.670 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17240.062 E(kin)=3811.946 temperature=176.052 | | Etotal =-21052.007 grad(E)=21.395 E(BOND)=1722.237 E(ANGL)=1317.046 | | E(DIHE)=4097.305 E(IMPR)=317.998 E(VDW )=1273.370 E(ELEC)=-29890.625 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=99.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.663 E(kin)=37.148 temperature=1.716 | | Etotal =152.665 grad(E)=0.329 E(BOND)=41.309 E(ANGL)=37.801 | | E(DIHE)=8.921 E(IMPR)=13.773 E(VDW )=48.282 E(ELEC)=138.807 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=6.743 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.05051 0.02548 0.01247 ang. mom. [amu A/ps] : 56904.40856 16143.84895-171373.48112 kin. ener. [Kcal/mol] : 1.45635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-17915.988 E(kin)=3224.534 temperature=148.922 | | Etotal =-21140.523 grad(E)=21.384 E(BOND)=1720.424 E(ANGL)=1356.690 | | E(DIHE)=4085.383 E(IMPR)=325.819 E(VDW )=1248.065 E(ELEC)=-29980.002 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=95.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1018696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18470.321 E(kin)=3290.887 temperature=151.987 | | Etotal =-21761.207 grad(E)=19.800 E(BOND)=1652.349 E(ANGL)=1176.527 | | E(DIHE)=4109.050 E(IMPR)=276.901 E(VDW )=1349.477 E(ELEC)=-30424.465 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=87.382 | | 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)=-18246.810 E(kin)=3315.880 temperature=153.141 | | Etotal =-21562.690 grad(E)=20.216 E(BOND)=1615.247 E(ANGL)=1223.838 | | E(DIHE)=4102.348 E(IMPR)=300.078 E(VDW )=1280.345 E(ELEC)=-30191.716 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=97.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.271 E(kin)=34.977 temperature=1.615 | | Etotal =148.726 grad(E)=0.301 E(BOND)=44.521 E(ANGL)=44.340 | | E(DIHE)=7.090 E(IMPR)=12.608 E(VDW )=28.088 E(ELEC)=127.545 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=12.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18593.329 E(kin)=3262.571 temperature=150.679 | | Etotal =-21855.900 grad(E)=19.502 E(BOND)=1639.365 E(ANGL)=1136.305 | | E(DIHE)=4090.583 E(IMPR)=304.077 E(VDW )=1425.055 E(ELEC)=-30557.750 | | E(HARM)=0.000 E(CDIH)=9.600 E(NCS )=0.000 E(NOE )=96.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18531.431 E(kin)=3261.738 temperature=150.641 | | Etotal =-21793.169 grad(E)=19.791 E(BOND)=1581.800 E(ANGL)=1179.615 | | E(DIHE)=4104.316 E(IMPR)=289.357 E(VDW )=1382.820 E(ELEC)=-30437.675 | | E(HARM)=0.000 E(CDIH)=10.746 E(NCS )=0.000 E(NOE )=95.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.452 E(kin)=23.575 temperature=1.089 | | Etotal =38.254 grad(E)=0.136 E(BOND)=38.763 E(ANGL)=24.280 | | E(DIHE)=13.819 E(IMPR)=7.930 E(VDW )=36.380 E(ELEC)=65.026 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=7.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18389.120 E(kin)=3288.809 temperature=151.891 | | Etotal =-21677.929 grad(E)=20.004 E(BOND)=1598.524 E(ANGL)=1201.726 | | E(DIHE)=4103.332 E(IMPR)=294.718 E(VDW )=1331.582 E(ELEC)=-30314.695 | | E(HARM)=0.000 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=96.743 | | 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 100 steps ----------------------- | E(kin)+E(total)=187.731 E(kin)=40.279 temperature=1.860 | | Etotal =158.340 grad(E)=0.316 E(BOND)=44.967 E(ANGL)=42.032 | | E(DIHE)=11.027 E(IMPR)=11.818 E(VDW )=60.675 E(ELEC)=159.286 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=9.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18587.811 E(kin)=3232.452 temperature=149.288 | | Etotal =-21820.263 grad(E)=19.808 E(BOND)=1611.715 E(ANGL)=1205.306 | | E(DIHE)=4083.268 E(IMPR)=267.632 E(VDW )=1376.946 E(ELEC)=-30476.185 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=102.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18603.274 E(kin)=3247.298 temperature=149.974 | | Etotal =-21850.573 grad(E)=19.685 E(BOND)=1580.897 E(ANGL)=1175.909 | | E(DIHE)=4085.562 E(IMPR)=281.038 E(VDW )=1407.338 E(ELEC)=-30488.439 | | E(HARM)=0.000 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=97.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.509 E(kin)=20.734 temperature=0.958 | | Etotal =21.866 grad(E)=0.155 E(BOND)=36.272 E(ANGL)=23.800 | | E(DIHE)=5.031 E(IMPR)=9.652 E(VDW )=18.980 E(ELEC)=39.377 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=10.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18460.505 E(kin)=3274.972 temperature=151.252 | | Etotal =-21735.477 grad(E)=19.898 E(BOND)=1592.648 E(ANGL)=1193.120 | | E(DIHE)=4097.408 E(IMPR)=290.158 E(VDW )=1356.834 E(ELEC)=-30372.610 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=96.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.606 E(kin)=40.098 temperature=1.852 | | Etotal =153.288 grad(E)=0.312 E(BOND)=43.077 E(ANGL)=38.920 | | E(DIHE)=12.636 E(IMPR)=12.874 E(VDW )=62.046 E(ELEC)=155.370 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=10.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18577.677 E(kin)=3240.033 temperature=149.638 | | Etotal =-21817.709 grad(E)=19.707 E(BOND)=1593.611 E(ANGL)=1192.737 | | E(DIHE)=4087.795 E(IMPR)=304.521 E(VDW )=1378.532 E(ELEC)=-30477.222 | | E(HARM)=0.000 E(CDIH)=9.009 E(NCS )=0.000 E(NOE )=93.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18579.345 E(kin)=3246.735 temperature=149.948 | | Etotal =-21826.080 grad(E)=19.734 E(BOND)=1582.839 E(ANGL)=1179.484 | | E(DIHE)=4086.376 E(IMPR)=288.861 E(VDW )=1374.466 E(ELEC)=-30448.580 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=100.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.994 E(kin)=18.049 temperature=0.834 | | Etotal =19.203 grad(E)=0.174 E(BOND)=32.762 E(ANGL)=17.140 | | E(DIHE)=5.026 E(IMPR)=10.159 E(VDW )=10.666 E(ELEC)=35.299 | | E(HARM)=0.000 E(CDIH)=1.658 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 200 steps ----------------------------- | E(kin)+E(total)=-18490.215 E(kin)=3267.913 temperature=150.926 | | Etotal =-21758.128 grad(E)=19.857 E(BOND)=1590.196 E(ANGL)=1189.711 | | E(DIHE)=4094.650 E(IMPR)=289.834 E(VDW )=1361.242 E(ELEC)=-30391.602 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=97.892 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.163 E(kin)=37.905 temperature=1.751 | | Etotal =138.760 grad(E)=0.292 E(BOND)=40.964 E(ANGL)=35.276 | | E(DIHE)=12.202 E(IMPR)=12.265 E(VDW )=54.535 E(ELEC)=139.637 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=9.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.01822 -0.02414 -0.01247 ang. mom. [amu A/ps] :-134058.85199 41323.24128 142107.83451 kin. ener. [Kcal/mol] : 0.46456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-19057.423 E(kin)=2703.554 temperature=124.861 | | Etotal =-21760.977 grad(E)=19.924 E(BOND)=1593.611 E(ANGL)=1241.519 | | E(DIHE)=4087.795 E(IMPR)=312.470 E(VDW )=1378.532 E(ELEC)=-30477.222 | | E(HARM)=0.000 E(CDIH)=9.009 E(NCS )=0.000 E(NOE )=93.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1025067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19663.168 E(kin)=2715.442 temperature=125.410 | | Etotal =-22378.610 grad(E)=18.301 E(BOND)=1468.880 E(ANGL)=1050.760 | | E(DIHE)=4083.194 E(IMPR)=245.012 E(VDW )=1392.992 E(ELEC)=-30723.719 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=96.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19435.334 E(kin)=2779.972 temperature=128.391 | | Etotal =-22215.305 grad(E)=18.599 E(BOND)=1473.581 E(ANGL)=1094.546 | | E(DIHE)=4079.504 E(IMPR)=270.782 E(VDW )=1357.344 E(ELEC)=-30596.526 | | E(HARM)=0.000 E(CDIH)=9.314 E(NCS )=0.000 E(NOE )=96.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.307 E(kin)=41.512 temperature=1.917 | | Etotal =155.985 grad(E)=0.368 E(BOND)=29.929 E(ANGL)=42.843 | | E(DIHE)=4.495 E(IMPR)=15.277 E(VDW )=29.485 E(ELEC)=71.412 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19755.500 E(kin)=2716.960 temperature=125.481 | | Etotal =-22472.460 grad(E)=18.158 E(BOND)=1494.611 E(ANGL)=1043.047 | | E(DIHE)=4088.902 E(IMPR)=256.234 E(VDW )=1517.974 E(ELEC)=-30974.385 | | E(HARM)=0.000 E(CDIH)=10.236 E(NCS )=0.000 E(NOE )=90.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19703.519 E(kin)=2718.034 temperature=125.530 | | Etotal =-22421.553 grad(E)=18.180 E(BOND)=1449.397 E(ANGL)=1055.881 | | E(DIHE)=4080.912 E(IMPR)=261.867 E(VDW )=1477.701 E(ELEC)=-30850.633 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=94.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.178 E(kin)=16.796 temperature=0.776 | | Etotal =41.132 grad(E)=0.178 E(BOND)=24.752 E(ANGL)=12.872 | | E(DIHE)=4.414 E(IMPR)=7.889 E(VDW )=33.462 E(ELEC)=76.794 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19569.427 E(kin)=2749.003 temperature=126.960 | | Etotal =-22318.429 grad(E)=18.390 E(BOND)=1461.489 E(ANGL)=1075.214 | | E(DIHE)=4080.208 E(IMPR)=266.325 E(VDW )=1417.523 E(ELEC)=-30723.579 | | E(HARM)=0.000 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=95.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.617 E(kin)=44.292 temperature=2.046 | | Etotal =153.773 grad(E)=0.357 E(BOND)=30.007 E(ANGL)=37.072 | | E(DIHE)=4.510 E(IMPR)=12.949 E(VDW )=67.941 E(ELEC)=147.109 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=5.760 | | 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 1026324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19760.578 E(kin)=2717.841 temperature=125.521 | | Etotal =-22478.419 grad(E)=17.856 E(BOND)=1472.421 E(ANGL)=1035.761 | | E(DIHE)=4092.545 E(IMPR)=247.988 E(VDW )=1476.291 E(ELEC)=-30916.188 | | E(HARM)=0.000 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=105.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19755.949 E(kin)=2706.549 temperature=125.000 | | Etotal =-22462.498 grad(E)=18.072 E(BOND)=1446.068 E(ANGL)=1046.868 | | E(DIHE)=4097.874 E(IMPR)=259.309 E(VDW )=1502.951 E(ELEC)=-30917.863 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=93.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.999 E(kin)=19.320 temperature=0.892 | | Etotal =20.821 grad(E)=0.137 E(BOND)=24.001 E(ANGL)=15.018 | | E(DIHE)=5.268 E(IMPR)=5.073 E(VDW )=14.883 E(ELEC)=21.791 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19631.601 E(kin)=2734.852 temperature=126.307 | | Etotal =-22366.452 grad(E)=18.284 E(BOND)=1456.349 E(ANGL)=1065.765 | | E(DIHE)=4086.097 E(IMPR)=263.986 E(VDW )=1445.999 E(ELEC)=-30788.341 | | E(HARM)=0.000 E(CDIH)=9.045 E(NCS )=0.000 E(NOE )=94.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.161 E(kin)=42.811 temperature=1.977 | | Etotal =143.252 grad(E)=0.337 E(BOND)=29.071 E(ANGL)=34.205 | | E(DIHE)=9.600 E(IMPR)=11.459 E(VDW )=69.086 E(ELEC)=151.571 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1027470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19738.041 E(kin)=2718.458 temperature=125.550 | | Etotal =-22456.498 grad(E)=18.050 E(BOND)=1485.893 E(ANGL)=1079.967 | | E(DIHE)=4087.951 E(IMPR)=244.345 E(VDW )=1489.866 E(ELEC)=-30947.963 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=97.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19746.231 E(kin)=2704.113 temperature=124.887 | | Etotal =-22450.344 grad(E)=18.074 E(BOND)=1447.543 E(ANGL)=1058.072 | | E(DIHE)=4100.288 E(IMPR)=264.376 E(VDW )=1494.295 E(ELEC)=-30919.051 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=95.204 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.933 E(kin)=11.217 temperature=0.518 | | Etotal =13.395 grad(E)=0.105 E(BOND)=29.835 E(ANGL)=16.321 | | E(DIHE)=5.752 E(IMPR)=10.268 E(VDW )=11.700 E(ELEC)=32.664 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=6.668 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19660.258 E(kin)=2727.167 temperature=125.952 | | Etotal =-22387.425 grad(E)=18.231 E(BOND)=1454.147 E(ANGL)=1063.842 | | E(DIHE)=4089.645 E(IMPR)=264.084 E(VDW )=1458.073 E(ELEC)=-30821.018 | | E(HARM)=0.000 E(CDIH)=9.016 E(NCS )=0.000 E(NOE )=94.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.141 E(kin)=39.789 temperature=1.838 | | Etotal =129.442 grad(E)=0.310 E(BOND)=29.512 E(ANGL)=30.906 | | E(DIHE)=10.731 E(IMPR)=11.174 E(VDW )=63.650 E(ELEC)=143.877 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=5.782 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.01239 -0.00502 -0.00346 ang. mom. [amu A/ps] : -30550.93194-210433.59271 204278.88684 kin. ener. [Kcal/mol] : 0.08278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-20214.682 E(kin)=2201.759 temperature=101.686 | | Etotal =-22416.441 grad(E)=18.202 E(BOND)=1485.893 E(ANGL)=1120.024 | | E(DIHE)=4087.951 E(IMPR)=244.345 E(VDW )=1489.866 E(ELEC)=-30947.963 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=97.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20877.764 E(kin)=2188.552 temperature=101.076 | | Etotal =-23066.316 grad(E)=16.330 E(BOND)=1334.190 E(ANGL)=916.221 | | E(DIHE)=4097.007 E(IMPR)=222.455 E(VDW )=1554.488 E(ELEC)=-31295.230 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=95.532 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20616.038 E(kin)=2245.336 temperature=103.699 | | Etotal =-22861.374 grad(E)=16.793 E(BOND)=1355.311 E(ANGL)=960.903 | | E(DIHE)=4100.137 E(IMPR)=234.057 E(VDW )=1486.959 E(ELEC)=-31099.336 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=93.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.426 E(kin)=34.990 temperature=1.616 | | Etotal =169.586 grad(E)=0.383 E(BOND)=37.385 E(ANGL)=43.003 | | E(DIHE)=4.354 E(IMPR)=8.257 E(VDW )=27.749 E(ELEC)=118.345 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=3.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1029215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20936.167 E(kin)=2177.495 temperature=100.566 | | Etotal =-23113.662 grad(E)=16.123 E(BOND)=1337.521 E(ANGL)=891.932 | | E(DIHE)=4091.576 E(IMPR)=222.149 E(VDW )=1628.704 E(ELEC)=-31381.909 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=87.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20903.333 E(kin)=2171.683 temperature=100.297 | | Etotal =-23075.016 grad(E)=16.290 E(BOND)=1326.648 E(ANGL)=907.178 | | E(DIHE)=4096.114 E(IMPR)=223.772 E(VDW )=1591.773 E(ELEC)=-31319.029 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=91.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.179 E(kin)=13.519 temperature=0.624 | | Etotal =21.711 grad(E)=0.131 E(BOND)=21.974 E(ANGL)=12.470 | | E(DIHE)=3.551 E(IMPR)=5.015 E(VDW )=17.521 E(ELEC)=30.530 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=2.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20759.686 E(kin)=2208.510 temperature=101.998 | | Etotal =-22968.195 grad(E)=16.542 E(BOND)=1340.979 E(ANGL)=934.040 | | E(DIHE)=4098.126 E(IMPR)=228.915 E(VDW )=1539.366 E(ELEC)=-31209.183 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=92.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.088 E(kin)=45.384 temperature=2.096 | | Etotal =161.326 grad(E)=0.381 E(BOND)=33.847 E(ANGL)=41.521 | | E(DIHE)=4.453 E(IMPR)=8.551 E(VDW )=57.315 E(ELEC)=139.768 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=3.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20953.715 E(kin)=2185.797 temperature=100.949 | | Etotal =-23139.512 grad(E)=16.057 E(BOND)=1333.373 E(ANGL)=899.138 | | E(DIHE)=4092.901 E(IMPR)=224.083 E(VDW )=1565.992 E(ELEC)=-31355.250 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=91.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20938.876 E(kin)=2167.675 temperature=100.112 | | Etotal =-23106.551 grad(E)=16.245 E(BOND)=1320.259 E(ANGL)=905.450 | | E(DIHE)=4089.369 E(IMPR)=222.304 E(VDW )=1606.197 E(ELEC)=-31349.296 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=90.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.427 E(kin)=12.575 temperature=0.581 | | Etotal =16.222 grad(E)=0.123 E(BOND)=25.454 E(ANGL)=10.823 | | E(DIHE)=3.546 E(IMPR)=5.255 E(VDW )=20.570 E(ELEC)=28.491 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=4.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20819.416 E(kin)=2194.898 temperature=101.370 | | Etotal =-23014.314 grad(E)=16.443 E(BOND)=1334.072 E(ANGL)=924.510 | | E(DIHE)=4095.207 E(IMPR)=226.711 E(VDW )=1561.643 E(ELEC)=-31255.887 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=91.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.723 E(kin)=42.384 temperature=1.957 | | Etotal =147.283 grad(E)=0.348 E(BOND)=32.789 E(ANGL)=37.014 | | E(DIHE)=5.869 E(IMPR)=8.225 E(VDW )=57.650 E(ELEC)=132.878 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=3.931 | | 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 1029960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20921.001 E(kin)=2146.363 temperature=99.128 | | Etotal =-23067.364 grad(E)=16.266 E(BOND)=1362.606 E(ANGL)=940.750 | | E(DIHE)=4083.291 E(IMPR)=234.363 E(VDW )=1480.946 E(ELEC)=-31259.803 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=84.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20937.267 E(kin)=2160.291 temperature=99.771 | | Etotal =-23097.558 grad(E)=16.234 E(BOND)=1319.482 E(ANGL)=915.913 | | E(DIHE)=4083.155 E(IMPR)=226.435 E(VDW )=1486.138 E(ELEC)=-31230.273 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=94.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.554 E(kin)=11.852 temperature=0.547 | | Etotal =14.272 grad(E)=0.099 E(BOND)=23.354 E(ANGL)=13.040 | | E(DIHE)=6.244 E(IMPR)=6.639 E(VDW )=29.396 E(ELEC)=37.144 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20848.879 E(kin)=2186.246 temperature=100.970 | | Etotal =-23035.125 grad(E)=16.391 E(BOND)=1330.425 E(ANGL)=922.361 | | E(DIHE)=4092.194 E(IMPR)=226.642 E(VDW )=1542.767 E(ELEC)=-31249.483 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=92.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.971 E(kin)=40.087 temperature=1.851 | | Etotal =132.738 grad(E)=0.319 E(BOND)=31.347 E(ANGL)=32.922 | | E(DIHE)=7.926 E(IMPR)=7.860 E(VDW )=61.462 E(ELEC)=117.091 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=4.683 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : 0.01046 -0.00126 -0.00953 ang. mom. [amu A/ps] : -37457.25065 -41488.37575 21367.52602 kin. ener. [Kcal/mol] : 0.08763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-21456.772 E(kin)=1610.592 temperature=74.384 | | Etotal =-23067.364 grad(E)=16.266 E(BOND)=1362.606 E(ANGL)=940.750 | | E(DIHE)=4083.291 E(IMPR)=234.363 E(VDW )=1480.946 E(ELEC)=-31259.803 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=84.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22057.736 E(kin)=1656.061 temperature=76.484 | | Etotal =-23713.797 grad(E)=13.951 E(BOND)=1221.086 E(ANGL)=764.856 | | E(DIHE)=4084.023 E(IMPR)=186.276 E(VDW )=1606.364 E(ELEC)=-31668.624 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=83.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21835.151 E(kin)=1697.338 temperature=78.390 | | Etotal =-23532.489 grad(E)=14.477 E(BOND)=1211.939 E(ANGL)=803.493 | | E(DIHE)=4076.024 E(IMPR)=199.193 E(VDW )=1513.000 E(ELEC)=-31436.100 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=94.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.392 E(kin)=41.692 temperature=1.926 | | Etotal =151.928 grad(E)=0.456 E(BOND)=40.906 E(ANGL)=32.662 | | E(DIHE)=5.621 E(IMPR)=10.890 E(VDW )=46.189 E(ELEC)=130.477 | | E(HARM)=0.000 E(CDIH)=1.597 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 1031740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22136.819 E(kin)=1635.749 temperature=75.546 | | Etotal =-23772.568 grad(E)=13.748 E(BOND)=1213.158 E(ANGL)=748.883 | | E(DIHE)=4083.901 E(IMPR)=196.784 E(VDW )=1706.480 E(ELEC)=-31816.984 | | E(HARM)=0.000 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=86.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22111.515 E(kin)=1632.997 temperature=75.419 | | Etotal =-23744.512 grad(E)=13.913 E(BOND)=1185.198 E(ANGL)=770.795 | | E(DIHE)=4082.764 E(IMPR)=187.008 E(VDW )=1660.433 E(ELEC)=-31722.923 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=84.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.563 E(kin)=17.047 temperature=0.787 | | Etotal =23.785 grad(E)=0.188 E(BOND)=30.198 E(ANGL)=12.585 | | E(DIHE)=3.125 E(IMPR)=6.865 E(VDW )=30.031 E(ELEC)=53.069 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=3.334 | | 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)=-21973.333 E(kin)=1665.168 temperature=76.904 | | Etotal =-23638.501 grad(E)=14.195 E(BOND)=1198.568 E(ANGL)=787.144 | | E(DIHE)=4079.394 E(IMPR)=193.101 E(VDW )=1586.716 E(ELEC)=-31579.511 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=89.388 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.171 E(kin)=45.270 temperature=2.091 | | Etotal =151.863 grad(E)=0.449 E(BOND)=38.358 E(ANGL)=29.663 | | E(DIHE)=5.661 E(IMPR)=10.954 E(VDW )=83.377 E(ELEC)=174.606 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=6.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1033088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22106.325 E(kin)=1649.222 temperature=76.168 | | Etotal =-23755.547 grad(E)=13.732 E(BOND)=1215.483 E(ANGL)=776.391 | | E(DIHE)=4093.463 E(IMPR)=185.429 E(VDW )=1656.151 E(ELEC)=-31778.814 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=89.675 | | 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)=-22133.143 E(kin)=1620.415 temperature=74.838 | | Etotal =-23753.558 grad(E)=13.865 E(BOND)=1183.557 E(ANGL)=777.050 | | E(DIHE)=4083.952 E(IMPR)=194.052 E(VDW )=1682.121 E(ELEC)=-31768.914 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=87.593 | | 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)=12.717 E(kin)=13.251 temperature=0.612 | | Etotal =19.477 grad(E)=0.121 E(BOND)=29.201 E(ANGL)=13.306 | | E(DIHE)=4.764 E(IMPR)=5.921 E(VDW )=11.731 E(ELEC)=29.394 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=2.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22026.603 E(kin)=1650.250 temperature=76.215 | | Etotal =-23676.853 grad(E)=14.085 E(BOND)=1193.565 E(ANGL)=783.780 | | E(DIHE)=4080.913 E(IMPR)=193.418 E(VDW )=1618.518 E(ELEC)=-31642.646 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=88.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.741 E(kin)=43.242 temperature=1.997 | | Etotal =135.806 grad(E)=0.404 E(BOND)=36.266 E(ANGL)=25.851 | | E(DIHE)=5.792 E(IMPR)=9.585 E(VDW )=81.872 E(ELEC)=169.070 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=5.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1033879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22088.593 E(kin)=1614.345 temperature=74.557 | | Etotal =-23702.939 grad(E)=13.984 E(BOND)=1248.281 E(ANGL)=813.116 | | E(DIHE)=4084.553 E(IMPR)=188.080 E(VDW )=1670.689 E(ELEC)=-31803.736 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=89.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22108.524 E(kin)=1621.208 temperature=74.874 | | Etotal =-23729.733 grad(E)=13.912 E(BOND)=1187.736 E(ANGL)=787.853 | | E(DIHE)=4092.223 E(IMPR)=189.751 E(VDW )=1672.261 E(ELEC)=-31755.413 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=88.995 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.406 E(kin)=11.307 temperature=0.522 | | Etotal =14.901 grad(E)=0.100 E(BOND)=29.135 E(ANGL)=13.764 | | E(DIHE)=4.773 E(IMPR)=4.330 E(VDW )=15.029 E(ELEC)=28.159 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=1.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22047.083 E(kin)=1642.990 temperature=75.880 | | Etotal =-23690.073 grad(E)=14.042 E(BOND)=1192.108 E(ANGL)=784.798 | | E(DIHE)=4083.741 E(IMPR)=192.501 E(VDW )=1631.954 E(ELEC)=-31670.838 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=88.841 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.791 E(kin)=39.906 temperature=1.843 | | Etotal =120.051 grad(E)=0.361 E(BOND)=34.713 E(ANGL)=23.488 | | E(DIHE)=7.405 E(IMPR)=8.724 E(VDW )=75.002 E(ELEC)=154.987 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=4.984 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.00871 0.01611 -0.00293 ang. mom. [amu A/ps] : -68161.88216 75948.01668 47491.61890 kin. ener. [Kcal/mol] : 0.14923 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-22625.191 E(kin)=1077.748 temperature=49.775 | | Etotal =-23702.939 grad(E)=13.984 E(BOND)=1248.281 E(ANGL)=813.116 | | E(DIHE)=4084.553 E(IMPR)=188.080 E(VDW )=1670.689 E(ELEC)=-31803.736 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=89.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23208.402 E(kin)=1108.260 temperature=51.184 | | Etotal =-24316.662 grad(E)=11.467 E(BOND)=1081.753 E(ANGL)=646.767 | | E(DIHE)=4069.380 E(IMPR)=157.093 E(VDW )=1676.215 E(ELEC)=-32036.882 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=83.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23001.249 E(kin)=1153.793 temperature=53.287 | | Etotal =-24155.042 grad(E)=12.008 E(BOND)=1080.982 E(ANGL)=681.563 | | E(DIHE)=4081.838 E(IMPR)=169.500 E(VDW )=1653.270 E(ELEC)=-31912.420 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=83.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.041 E(kin)=43.456 temperature=2.007 | | Etotal =146.328 grad(E)=0.537 E(BOND)=38.694 E(ANGL)=31.781 | | E(DIHE)=5.034 E(IMPR)=7.679 E(VDW )=11.457 E(ELEC)=82.454 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=2.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23289.549 E(kin)=1086.913 temperature=50.198 | | Etotal =-24376.462 grad(E)=11.179 E(BOND)=1086.949 E(ANGL)=625.782 | | E(DIHE)=4075.312 E(IMPR)=161.499 E(VDW )=1780.114 E(ELEC)=-32197.040 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=84.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23257.303 E(kin)=1091.743 temperature=50.421 | | Etotal =-24349.045 grad(E)=11.380 E(BOND)=1054.066 E(ANGL)=647.004 | | E(DIHE)=4071.294 E(IMPR)=163.376 E(VDW )=1743.327 E(ELEC)=-32117.548 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=83.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.552 E(kin)=13.010 temperature=0.601 | | Etotal =25.257 grad(E)=0.204 E(BOND)=32.294 E(ANGL)=13.482 | | E(DIHE)=2.530 E(IMPR)=2.421 E(VDW )=31.437 E(ELEC)=59.924 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=4.731 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23129.276 E(kin)=1122.768 temperature=51.854 | | Etotal =-24252.044 grad(E)=11.694 E(BOND)=1067.524 E(ANGL)=664.283 | | E(DIHE)=4076.566 E(IMPR)=166.438 E(VDW )=1698.298 E(ELEC)=-32014.984 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=83.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.383 E(kin)=44.625 temperature=2.061 | | Etotal =142.948 grad(E)=0.513 E(BOND)=38.094 E(ANGL)=29.908 | | E(DIHE)=6.608 E(IMPR)=6.464 E(VDW )=50.866 E(ELEC)=125.356 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=3.863 | | 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 1034429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23269.974 E(kin)=1082.660 temperature=50.002 | | Etotal =-24352.634 grad(E)=11.284 E(BOND)=1072.079 E(ANGL)=633.734 | | E(DIHE)=4067.650 E(IMPR)=164.776 E(VDW )=1678.998 E(ELEC)=-32069.752 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=91.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23286.149 E(kin)=1080.208 temperature=49.889 | | Etotal =-24366.357 grad(E)=11.302 E(BOND)=1051.842 E(ANGL)=646.175 | | E(DIHE)=4070.024 E(IMPR)=158.479 E(VDW )=1746.376 E(ELEC)=-32131.700 | | E(HARM)=0.000 E(CDIH)=6.777 E(NCS )=0.000 E(NOE )=85.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.152 E(kin)=7.937 temperature=0.367 | | Etotal =11.775 grad(E)=0.085 E(BOND)=27.171 E(ANGL)=10.402 | | E(DIHE)=2.937 E(IMPR)=4.724 E(VDW )=26.625 E(ELEC)=42.941 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23181.567 E(kin)=1108.581 temperature=51.199 | | Etotal =-24290.148 grad(E)=11.563 E(BOND)=1062.297 E(ANGL)=658.247 | | E(DIHE)=4074.385 E(IMPR)=163.785 E(VDW )=1714.324 E(ELEC)=-32053.889 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=84.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.586 E(kin)=41.846 temperature=1.933 | | Etotal =128.736 grad(E)=0.460 E(BOND)=35.611 E(ANGL)=26.557 | | E(DIHE)=6.442 E(IMPR)=7.027 E(VDW )=49.748 E(ELEC)=118.819 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=3.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23217.832 E(kin)=1063.670 temperature=49.125 | | Etotal =-24281.503 grad(E)=11.562 E(BOND)=1101.385 E(ANGL)=686.306 | | E(DIHE)=4070.789 E(IMPR)=159.547 E(VDW )=1623.971 E(ELEC)=-32008.646 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=78.806 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23254.859 E(kin)=1076.009 temperature=49.695 | | Etotal =-24330.868 grad(E)=11.380 E(BOND)=1050.725 E(ANGL)=655.564 | | E(DIHE)=4065.302 E(IMPR)=162.090 E(VDW )=1646.468 E(ELEC)=-32003.142 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=86.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.712 E(kin)=8.292 temperature=0.383 | | Etotal =21.595 grad(E)=0.096 E(BOND)=27.317 E(ANGL)=12.990 | | E(DIHE)=4.071 E(IMPR)=4.914 E(VDW )=14.544 E(ELEC)=29.356 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23199.890 E(kin)=1100.438 temperature=50.823 | | Etotal =-24300.328 grad(E)=11.517 E(BOND)=1059.404 E(ANGL)=657.576 | | E(DIHE)=4072.115 E(IMPR)=163.361 E(VDW )=1697.360 E(ELEC)=-32041.203 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=84.840 | | 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)=147.082 E(kin)=39.108 temperature=1.806 | | Etotal =113.389 grad(E)=0.409 E(BOND)=34.100 E(ANGL)=23.927 | | E(DIHE)=7.123 E(IMPR)=6.603 E(VDW )=52.653 E(ELEC)=106.239 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=3.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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 7264 SELRPN: 1477 atoms have been selected out of 7264 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 7264 SELRPN: 1477 atoms have been selected out of 7264 SELRPN: 1477 atoms have been selected out of 7264 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 SELRPN: 7264 atoms have been selected out of 7264 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 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 SELRPN: 8 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 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 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 SELRPN: 26 atoms have been selected out of 7264 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 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 SELRPN: 2 atoms have been selected out of 7264 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 170 atoms have been selected out of 7264 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 SELRPN: 188 atoms have been selected out of 7264 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7264 atoms have been selected out of 7264 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= 21792 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 velocity [A/ps] : -0.00442 0.00767 0.00068 ang. mom. [amu A/ps] : 43427.02468 -64687.13768 51110.03271 kin. ener. [Kcal/mol] : 0.03424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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)=-23738.180 E(kin)=543.323 temperature=25.093 | | Etotal =-24281.503 grad(E)=11.562 E(BOND)=1101.385 E(ANGL)=686.306 | | E(DIHE)=4070.789 E(IMPR)=159.547 E(VDW )=1623.971 E(ELEC)=-32008.646 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=78.806 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24358.120 E(kin)=567.740 temperature=26.221 | | Etotal =-24925.860 grad(E)=7.942 E(BOND)=929.116 E(ANGL)=523.536 | | E(DIHE)=4055.402 E(IMPR)=127.759 E(VDW )=1716.200 E(ELEC)=-32368.205 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=84.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24141.678 E(kin)=616.839 temperature=28.488 | | Etotal =-24758.517 grad(E)=8.726 E(BOND)=935.925 E(ANGL)=559.833 | | E(DIHE)=4059.538 E(IMPR)=135.325 E(VDW )=1645.770 E(ELEC)=-32183.534 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=83.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.762 E(kin)=45.348 temperature=2.094 | | Etotal =152.161 grad(E)=0.739 E(BOND)=31.378 E(ANGL)=36.827 | | E(DIHE)=4.889 E(IMPR)=8.433 E(VDW )=32.880 E(ELEC)=114.707 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=3.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24434.231 E(kin)=548.732 temperature=25.343 | | Etotal =-24982.964 grad(E)=7.567 E(BOND)=935.842 E(ANGL)=500.557 | | E(DIHE)=4066.320 E(IMPR)=129.402 E(VDW )=1856.244 E(ELEC)=-32556.633 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=79.748 | | 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)=-24403.092 E(kin)=549.996 temperature=25.401 | | Etotal =-24953.088 grad(E)=7.852 E(BOND)=912.357 E(ANGL)=520.525 | | E(DIHE)=4061.988 E(IMPR)=126.575 E(VDW )=1810.138 E(ELEC)=-32471.856 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=81.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.863 E(kin)=9.799 temperature=0.453 | | Etotal =20.005 grad(E)=0.226 E(BOND)=20.660 E(ANGL)=8.333 | | E(DIHE)=3.263 E(IMPR)=3.116 E(VDW )=39.617 E(ELEC)=62.408 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=1.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24272.385 E(kin)=583.418 temperature=26.945 | | Etotal =-24855.803 grad(E)=8.289 E(BOND)=924.141 E(ANGL)=540.179 | | E(DIHE)=4060.763 E(IMPR)=130.950 E(VDW )=1727.954 E(ELEC)=-32327.695 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=82.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.847 E(kin)=46.832 temperature=2.163 | | Etotal =145.743 grad(E)=0.700 E(BOND)=29.061 E(ANGL)=33.153 | | E(DIHE)=4.333 E(IMPR)=7.717 E(VDW )=89.886 E(ELEC)=171.198 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24425.973 E(kin)=557.016 temperature=25.725 | | Etotal =-24982.989 grad(E)=7.603 E(BOND)=921.067 E(ANGL)=511.768 | | E(DIHE)=4065.995 E(IMPR)=127.809 E(VDW )=1785.433 E(ELEC)=-32480.946 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=79.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24432.500 E(kin)=540.577 temperature=24.966 | | Etotal =-24973.077 grad(E)=7.750 E(BOND)=911.663 E(ANGL)=519.102 | | E(DIHE)=4066.459 E(IMPR)=129.823 E(VDW )=1821.446 E(ELEC)=-32505.041 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=78.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.285 E(kin)=7.046 temperature=0.325 | | Etotal =8.311 grad(E)=0.158 E(BOND)=19.067 E(ANGL)=6.589 | | E(DIHE)=1.106 E(IMPR)=1.681 E(VDW )=25.212 E(ELEC)=34.166 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=1.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24325.757 E(kin)=569.138 temperature=26.285 | | Etotal =-24894.894 grad(E)=8.109 E(BOND)=919.982 E(ANGL)=533.153 | | E(DIHE)=4062.662 E(IMPR)=130.574 E(VDW )=1759.118 E(ELEC)=-32386.810 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=81.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.960 E(kin)=43.434 temperature=2.006 | | Etotal =131.301 grad(E)=0.632 E(BOND)=26.811 E(ANGL)=29.085 | | E(DIHE)=4.487 E(IMPR)=6.397 E(VDW )=86.837 E(ELEC)=164.066 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=3.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1039586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24386.406 E(kin)=521.329 temperature=24.077 | | Etotal =-24907.735 grad(E)=8.084 E(BOND)=952.793 E(ANGL)=542.899 | | E(DIHE)=4067.536 E(IMPR)=129.729 E(VDW )=1798.287 E(ELEC)=-32483.554 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=79.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24414.469 E(kin)=535.802 temperature=24.746 | | Etotal =-24950.272 grad(E)=7.815 E(BOND)=912.056 E(ANGL)=524.898 | | E(DIHE)=4068.919 E(IMPR)=129.655 E(VDW )=1777.554 E(ELEC)=-32448.158 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=79.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.672 E(kin)=6.191 temperature=0.286 | | Etotal =16.893 grad(E)=0.107 E(BOND)=20.543 E(ANGL)=7.338 | | E(DIHE)=2.369 E(IMPR)=2.482 E(VDW )=10.424 E(ELEC)=20.387 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=1.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24347.935 E(kin)=560.804 temperature=25.900 | | Etotal =-24908.739 grad(E)=8.036 E(BOND)=918.000 E(ANGL)=531.089 | | E(DIHE)=4064.226 E(IMPR)=130.344 E(VDW )=1763.727 E(ELEC)=-32402.147 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=80.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.089 E(kin)=40.409 temperature=1.866 | | Etotal =116.518 grad(E)=0.564 E(BOND)=25.620 E(ANGL)=25.704 | | E(DIHE)=4.883 E(IMPR)=5.691 E(VDW )=75.805 E(ELEC)=144.906 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=3.035 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.34630 4.00292 -12.68722 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= 21792 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24907.735 grad(E)=8.084 E(BOND)=952.793 E(ANGL)=542.899 | | E(DIHE)=4067.536 E(IMPR)=129.729 E(VDW )=1798.287 E(ELEC)=-32483.554 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=79.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24915.724 grad(E)=7.895 E(BOND)=948.700 E(ANGL)=539.490 | | E(DIHE)=4067.501 E(IMPR)=129.123 E(VDW )=1798.196 E(ELEC)=-32483.264 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=79.004 | | 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= 0.0001 ----------------------- | Etotal =-24979.107 grad(E)=6.268 E(BOND)=915.424 E(ANGL)=512.713 | | E(DIHE)=4067.224 E(IMPR)=124.589 E(VDW )=1797.443 E(ELEC)=-32480.653 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=78.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25080.335 grad(E)=4.187 E(BOND)=848.524 E(ANGL)=474.606 | | E(DIHE)=4066.783 E(IMPR)=121.968 E(VDW )=1795.628 E(ELEC)=-32471.156 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=78.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25120.604 grad(E)=5.095 E(BOND)=814.233 E(ANGL)=461.929 | | E(DIHE)=4066.949 E(IMPR)=127.303 E(VDW )=1792.915 E(ELEC)=-32466.618 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=77.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-25121.300 grad(E)=4.483 E(BOND)=816.991 E(ANGL)=463.011 | | E(DIHE)=4066.910 E(IMPR)=122.988 E(VDW )=1793.201 E(ELEC)=-32467.142 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=78.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25163.073 grad(E)=2.711 E(BOND)=797.803 E(ANGL)=451.971 | | E(DIHE)=4066.426 E(IMPR)=113.246 E(VDW )=1789.849 E(ELEC)=-32464.417 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=77.219 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-25163.089 grad(E)=2.764 E(BOND)=797.728 E(ANGL)=451.902 | | E(DIHE)=4066.419 E(IMPR)=113.396 E(VDW )=1789.789 E(ELEC)=-32464.362 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=77.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25179.919 grad(E)=2.696 E(BOND)=790.623 E(ANGL)=447.748 | | E(DIHE)=4066.040 E(IMPR)=111.466 E(VDW )=1787.885 E(ELEC)=-32465.010 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=76.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-25179.978 grad(E)=2.861 E(BOND)=790.321 E(ANGL)=447.585 | | E(DIHE)=4066.024 E(IMPR)=112.081 E(VDW )=1787.771 E(ELEC)=-32465.051 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=76.757 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-25201.441 grad(E)=2.251 E(BOND)=783.092 E(ANGL)=442.761 | | E(DIHE)=4065.868 E(IMPR)=108.315 E(VDW )=1785.117 E(ELEC)=-32467.284 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=76.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25203.139 grad(E)=2.898 E(BOND)=782.185 E(ANGL)=442.026 | | E(DIHE)=4065.845 E(IMPR)=110.166 E(VDW )=1784.223 E(ELEC)=-32468.111 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=76.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-25222.396 grad(E)=3.294 E(BOND)=778.208 E(ANGL)=436.936 | | E(DIHE)=4066.313 E(IMPR)=110.043 E(VDW )=1780.227 E(ELEC)=-32474.215 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=75.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25222.958 grad(E)=2.789 E(BOND)=778.110 E(ANGL)=437.194 | | E(DIHE)=4066.209 E(IMPR)=107.995 E(VDW )=1780.744 E(ELEC)=-32473.340 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=75.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25235.653 grad(E)=3.393 E(BOND)=777.349 E(ANGL)=433.290 | | E(DIHE)=4066.633 E(IMPR)=111.396 E(VDW )=1777.402 E(ELEC)=-32481.770 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=75.241 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-25236.990 grad(E)=2.508 E(BOND)=776.777 E(ANGL)=433.713 | | E(DIHE)=4066.519 E(IMPR)=107.649 E(VDW )=1778.121 E(ELEC)=-32479.791 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=75.322 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25253.743 grad(E)=1.730 E(BOND)=777.409 E(ANGL)=430.249 | | E(DIHE)=4066.189 E(IMPR)=104.906 E(VDW )=1775.684 E(ELEC)=-32487.972 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=75.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25258.656 grad(E)=2.387 E(BOND)=781.287 E(ANGL)=429.046 | | E(DIHE)=4066.086 E(IMPR)=106.841 E(VDW )=1773.779 E(ELEC)=-32495.376 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=74.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25280.250 grad(E)=2.299 E(BOND)=785.153 E(ANGL)=426.787 | | E(DIHE)=4064.877 E(IMPR)=107.620 E(VDW )=1769.934 E(ELEC)=-32513.882 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=74.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25280.469 grad(E)=2.541 E(BOND)=786.240 E(ANGL)=427.037 | | E(DIHE)=4064.768 E(IMPR)=108.588 E(VDW )=1769.583 E(ELEC)=-32515.939 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=74.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25287.819 grad(E)=4.209 E(BOND)=794.601 E(ANGL)=426.724 | | E(DIHE)=4063.904 E(IMPR)=117.792 E(VDW )=1766.058 E(ELEC)=-32536.323 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=74.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25293.584 grad(E)=2.320 E(BOND)=789.507 E(ANGL)=425.988 | | E(DIHE)=4064.220 E(IMPR)=108.344 E(VDW )=1767.250 E(ELEC)=-32528.212 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=74.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25306.013 grad(E)=1.742 E(BOND)=791.241 E(ANGL)=423.405 | | E(DIHE)=4064.448 E(IMPR)=106.704 E(VDW )=1765.649 E(ELEC)=-32536.987 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=74.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-25306.249 grad(E)=1.984 E(BOND)=792.033 E(ANGL)=423.261 | | E(DIHE)=4064.500 E(IMPR)=107.298 E(VDW )=1765.443 E(ELEC)=-32538.371 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=74.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25313.010 grad(E)=2.372 E(BOND)=793.435 E(ANGL)=421.669 | | E(DIHE)=4064.634 E(IMPR)=107.476 E(VDW )=1764.219 E(ELEC)=-32543.962 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=74.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-25313.539 grad(E)=1.820 E(BOND)=792.802 E(ANGL)=421.801 | | E(DIHE)=4064.598 E(IMPR)=106.068 E(VDW )=1764.444 E(ELEC)=-32542.779 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=74.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25322.004 grad(E)=1.375 E(BOND)=791.609 E(ANGL)=420.449 | | E(DIHE)=4064.436 E(IMPR)=104.617 E(VDW )=1763.332 E(ELEC)=-32545.707 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=74.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25323.422 grad(E)=1.916 E(BOND)=791.808 E(ANGL)=420.207 | | E(DIHE)=4064.384 E(IMPR)=105.760 E(VDW )=1762.752 E(ELEC)=-32547.484 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=74.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-25333.504 grad(E)=2.101 E(BOND)=789.184 E(ANGL)=419.398 | | E(DIHE)=4064.383 E(IMPR)=105.724 E(VDW )=1761.126 E(ELEC)=-32552.544 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=74.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25333.508 grad(E)=2.144 E(BOND)=789.173 E(ANGL)=419.411 | | E(DIHE)=4064.385 E(IMPR)=105.844 E(VDW )=1761.099 E(ELEC)=-32552.646 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=74.853 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25342.898 grad(E)=1.831 E(BOND)=786.342 E(ANGL)=419.412 | | E(DIHE)=4064.479 E(IMPR)=105.489 E(VDW )=1759.752 E(ELEC)=-32557.916 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=74.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25342.943 grad(E)=1.707 E(BOND)=786.384 E(ANGL)=419.328 | | E(DIHE)=4064.467 E(IMPR)=105.117 E(VDW )=1759.819 E(ELEC)=-32557.577 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=74.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25350.908 grad(E)=1.083 E(BOND)=783.476 E(ANGL)=418.974 | | E(DIHE)=4064.404 E(IMPR)=103.564 E(VDW )=1759.145 E(ELEC)=-32560.025 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=74.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25351.895 grad(E)=1.381 E(BOND)=783.039 E(ANGL)=419.338 | | E(DIHE)=4064.425 E(IMPR)=104.029 E(VDW )=1758.899 E(ELEC)=-32561.233 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=74.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25358.044 grad(E)=1.512 E(BOND)=780.776 E(ANGL)=418.814 | | E(DIHE)=4064.145 E(IMPR)=103.683 E(VDW )=1758.471 E(ELEC)=-32563.070 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=74.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25358.059 grad(E)=1.589 E(BOND)=780.728 E(ANGL)=418.831 | | E(DIHE)=4064.133 E(IMPR)=103.839 E(VDW )=1758.455 E(ELEC)=-32563.164 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=74.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25364.594 grad(E)=1.528 E(BOND)=779.752 E(ANGL)=418.057 | | E(DIHE)=4063.862 E(IMPR)=103.759 E(VDW )=1758.474 E(ELEC)=-32567.282 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=74.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25364.618 grad(E)=1.623 E(BOND)=779.769 E(ANGL)=418.061 | | E(DIHE)=4063.848 E(IMPR)=103.997 E(VDW )=1758.485 E(ELEC)=-32567.543 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=74.408 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25372.922 grad(E)=1.219 E(BOND)=779.674 E(ANGL)=417.667 | | E(DIHE)=4063.938 E(IMPR)=102.628 E(VDW )=1759.370 E(ELEC)=-32574.855 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=74.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25373.556 grad(E)=1.553 E(BOND)=780.309 E(ANGL)=417.986 | | E(DIHE)=4063.994 E(IMPR)=103.206 E(VDW )=1759.779 E(ELEC)=-32577.493 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=74.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-25377.658 grad(E)=2.584 E(BOND)=782.706 E(ANGL)=418.427 | | E(DIHE)=4064.076 E(IMPR)=105.970 E(VDW )=1761.809 E(ELEC)=-32589.137 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=73.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25379.015 grad(E)=1.646 E(BOND)=781.440 E(ANGL)=417.997 | | E(DIHE)=4064.035 E(IMPR)=103.193 E(VDW )=1761.069 E(ELEC)=-32585.276 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=73.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25385.678 grad(E)=1.121 E(BOND)=783.214 E(ANGL)=417.557 | | E(DIHE)=4064.269 E(IMPR)=102.036 E(VDW )=1762.701 E(ELEC)=-32593.710 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=73.674 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-25386.020 grad(E)=1.362 E(BOND)=784.167 E(ANGL)=417.696 | | E(DIHE)=4064.346 E(IMPR)=102.450 E(VDW )=1763.212 E(ELEC)=-32596.090 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=73.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-25390.889 grad(E)=1.534 E(BOND)=785.178 E(ANGL)=416.210 | | E(DIHE)=4064.345 E(IMPR)=103.163 E(VDW )=1764.795 E(ELEC)=-32602.754 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=73.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-25390.890 grad(E)=1.561 E(BOND)=785.212 E(ANGL)=416.195 | | E(DIHE)=4064.346 E(IMPR)=103.227 E(VDW )=1764.825 E(ELEC)=-32602.869 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=73.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25395.620 grad(E)=1.326 E(BOND)=786.501 E(ANGL)=415.038 | | E(DIHE)=4064.137 E(IMPR)=102.731 E(VDW )=1766.532 E(ELEC)=-32608.875 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=73.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25395.624 grad(E)=1.288 E(BOND)=786.433 E(ANGL)=415.053 | | E(DIHE)=4064.142 E(IMPR)=102.663 E(VDW )=1766.481 E(ELEC)=-32608.706 | | E(HARM)=0.000 E(CDIH)=4.843 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25399.903 grad(E)=0.974 E(BOND)=786.757 E(ANGL)=414.628 | | E(DIHE)=4063.969 E(IMPR)=101.804 E(VDW )=1767.687 E(ELEC)=-32613.057 | | E(HARM)=0.000 E(CDIH)=4.840 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-25400.418 grad(E)=1.305 E(BOND)=787.312 E(ANGL)=414.654 | | E(DIHE)=4063.904 E(IMPR)=102.235 E(VDW )=1768.317 E(ELEC)=-32615.170 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=73.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-25403.743 grad(E)=1.700 E(BOND)=788.492 E(ANGL)=414.418 | | E(DIHE)=4063.851 E(IMPR)=103.578 E(VDW )=1770.283 E(ELEC)=-32622.619 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=73.545 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-25404.088 grad(E)=1.265 E(BOND)=788.016 E(ANGL)=414.333 | | E(DIHE)=4063.859 E(IMPR)=102.520 E(VDW )=1769.798 E(ELEC)=-32620.877 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=73.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25408.634 grad(E)=0.901 E(BOND)=787.677 E(ANGL)=413.584 | | E(DIHE)=4063.894 E(IMPR)=101.938 E(VDW )=1771.340 E(ELEC)=-32625.260 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=73.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-25409.141 grad(E)=1.182 E(BOND)=787.956 E(ANGL)=413.519 | | E(DIHE)=4063.937 E(IMPR)=102.447 E(VDW )=1772.104 E(ELEC)=-32627.284 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=73.674 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-25413.963 grad(E)=1.110 E(BOND)=785.345 E(ANGL)=412.205 | | E(DIHE)=4063.267 E(IMPR)=102.671 E(VDW )=1773.920 E(ELEC)=-32629.867 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=73.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25414.005 grad(E)=1.218 E(BOND)=785.209 E(ANGL)=412.153 | | E(DIHE)=4063.204 E(IMPR)=102.904 E(VDW )=1774.121 E(ELEC)=-32630.130 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=73.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-25414.887 grad(E)=2.247 E(BOND)=782.078 E(ANGL)=411.394 | | E(DIHE)=4063.221 E(IMPR)=105.237 E(VDW )=1776.123 E(ELEC)=-32631.866 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=74.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-25416.679 grad(E)=1.108 E(BOND)=783.138 E(ANGL)=411.504 | | E(DIHE)=4063.205 E(IMPR)=102.647 E(VDW )=1775.182 E(ELEC)=-32631.090 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=74.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25419.502 grad(E)=0.782 E(BOND)=781.481 E(ANGL)=410.888 | | E(DIHE)=4063.478 E(IMPR)=102.124 E(VDW )=1776.006 E(ELEC)=-32632.311 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=74.083 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25419.731 grad(E)=0.992 E(BOND)=781.091 E(ANGL)=410.790 | | E(DIHE)=4063.590 E(IMPR)=102.350 E(VDW )=1776.335 E(ELEC)=-32632.769 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=74.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-25422.134 grad(E)=1.123 E(BOND)=781.022 E(ANGL)=410.443 | | E(DIHE)=4063.588 E(IMPR)=102.652 E(VDW )=1777.324 E(ELEC)=-32636.027 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=74.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-25422.135 grad(E)=1.105 E(BOND)=781.016 E(ANGL)=410.444 | | E(DIHE)=4063.588 E(IMPR)=102.623 E(VDW )=1777.308 E(ELEC)=-32635.976 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=74.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25425.051 grad(E)=0.859 E(BOND)=781.793 E(ANGL)=410.364 | | E(DIHE)=4063.385 E(IMPR)=102.136 E(VDW )=1778.353 E(ELEC)=-32639.891 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=74.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-25425.189 grad(E)=1.049 E(BOND)=782.151 E(ANGL)=410.447 | | E(DIHE)=4063.338 E(IMPR)=102.365 E(VDW )=1778.653 E(ELEC)=-32640.949 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=74.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-25428.328 grad(E)=0.984 E(BOND)=782.634 E(ANGL)=410.199 | | E(DIHE)=4062.970 E(IMPR)=102.123 E(VDW )=1779.812 E(ELEC)=-32644.788 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=74.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25428.391 grad(E)=1.132 E(BOND)=782.809 E(ANGL)=410.230 | | E(DIHE)=4062.914 E(IMPR)=102.344 E(VDW )=1780.014 E(ELEC)=-32645.417 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=74.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25431.033 grad(E)=1.106 E(BOND)=783.494 E(ANGL)=409.976 | | E(DIHE)=4062.659 E(IMPR)=102.356 E(VDW )=1781.535 E(ELEC)=-32649.695 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=74.029 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25431.117 grad(E)=0.926 E(BOND)=783.289 E(ANGL)=409.948 | | E(DIHE)=4062.694 E(IMPR)=102.068 E(VDW )=1781.296 E(ELEC)=-32649.058 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=74.030 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25433.679 grad(E)=0.632 E(BOND)=783.550 E(ANGL)=409.384 | | E(DIHE)=4062.597 E(IMPR)=101.682 E(VDW )=1782.328 E(ELEC)=-32651.828 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=74.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25434.172 grad(E)=0.855 E(BOND)=784.115 E(ANGL)=409.239 | | E(DIHE)=4062.551 E(IMPR)=101.952 E(VDW )=1783.059 E(ELEC)=-32653.687 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=74.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-25437.139 grad(E)=0.863 E(BOND)=785.909 E(ANGL)=409.190 | | E(DIHE)=4062.308 E(IMPR)=101.759 E(VDW )=1784.755 E(ELEC)=-32659.698 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=74.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-25437.200 grad(E)=0.995 E(BOND)=786.330 E(ANGL)=409.264 | | E(DIHE)=4062.274 E(IMPR)=101.921 E(VDW )=1785.049 E(ELEC)=-32660.690 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=74.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-25438.878 grad(E)=1.492 E(BOND)=788.417 E(ANGL)=409.843 | | E(DIHE)=4062.165 E(IMPR)=102.549 E(VDW )=1787.301 E(ELEC)=-32667.875 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=74.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-25439.294 grad(E)=0.985 E(BOND)=787.620 E(ANGL)=409.560 | | E(DIHE)=4062.194 E(IMPR)=101.713 E(VDW )=1786.585 E(ELEC)=-32665.663 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=74.122 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25441.823 grad(E)=0.717 E(BOND)=788.006 E(ANGL)=409.468 | | E(DIHE)=4062.138 E(IMPR)=101.322 E(VDW )=1788.194 E(ELEC)=-32669.668 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=74.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-25441.967 grad(E)=0.884 E(BOND)=788.299 E(ANGL)=409.549 | | E(DIHE)=4062.130 E(IMPR)=101.498 E(VDW )=1788.699 E(ELEC)=-32670.877 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=74.121 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25443.985 grad(E)=1.071 E(BOND)=787.312 E(ANGL)=408.915 | | E(DIHE)=4062.117 E(IMPR)=101.699 E(VDW )=1790.538 E(ELEC)=-32673.216 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=74.066 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25443.993 grad(E)=1.005 E(BOND)=787.347 E(ANGL)=408.937 | | E(DIHE)=4062.117 E(IMPR)=101.603 E(VDW )=1790.425 E(ELEC)=-32673.076 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=74.069 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25446.162 grad(E)=0.795 E(BOND)=786.289 E(ANGL)=408.386 | | E(DIHE)=4061.972 E(IMPR)=101.554 E(VDW )=1792.190 E(ELEC)=-32675.072 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=73.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25446.173 grad(E)=0.852 E(BOND)=786.245 E(ANGL)=408.368 | | E(DIHE)=4061.962 E(IMPR)=101.637 E(VDW )=1792.328 E(ELEC)=-32675.222 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=73.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-25447.941 grad(E)=0.773 E(BOND)=785.757 E(ANGL)=408.141 | | E(DIHE)=4061.786 E(IMPR)=101.803 E(VDW )=1793.722 E(ELEC)=-32677.514 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=73.861 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25447.971 grad(E)=0.879 E(BOND)=785.733 E(ANGL)=408.139 | | E(DIHE)=4061.762 E(IMPR)=101.969 E(VDW )=1793.933 E(ELEC)=-32677.853 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=73.846 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25449.587 grad(E)=0.840 E(BOND)=785.493 E(ANGL)=408.400 | | E(DIHE)=4061.727 E(IMPR)=101.874 E(VDW )=1795.760 E(ELEC)=-32681.060 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=73.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25449.604 grad(E)=0.759 E(BOND)=785.480 E(ANGL)=408.352 | | E(DIHE)=4061.729 E(IMPR)=101.783 E(VDW )=1795.590 E(ELEC)=-32680.767 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=73.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25451.295 grad(E)=0.552 E(BOND)=784.964 E(ANGL)=408.541 | | E(DIHE)=4061.593 E(IMPR)=101.607 E(VDW )=1796.899 E(ELEC)=-32683.062 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=73.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-25451.599 grad(E)=0.764 E(BOND)=784.855 E(ANGL)=408.794 | | E(DIHE)=4061.521 E(IMPR)=101.871 E(VDW )=1797.758 E(ELEC)=-32684.528 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=73.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-25453.498 grad(E)=0.938 E(BOND)=784.013 E(ANGL)=408.730 | | E(DIHE)=4061.325 E(IMPR)=101.872 E(VDW )=1800.047 E(ELEC)=-32687.470 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=73.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25453.502 grad(E)=0.894 E(BOND)=784.031 E(ANGL)=408.718 | | E(DIHE)=4061.333 E(IMPR)=101.820 E(VDW )=1799.939 E(ELEC)=-32687.334 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=73.492 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25455.247 grad(E)=0.834 E(BOND)=783.926 E(ANGL)=408.402 | | E(DIHE)=4061.298 E(IMPR)=101.616 E(VDW )=1802.206 E(ELEC)=-32690.591 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=73.423 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25455.259 grad(E)=0.767 E(BOND)=783.904 E(ANGL)=408.407 | | E(DIHE)=4061.299 E(IMPR)=101.541 E(VDW )=1802.028 E(ELEC)=-32690.341 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=73.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-25456.980 grad(E)=0.600 E(BOND)=784.625 E(ANGL)=408.144 | | E(DIHE)=4061.250 E(IMPR)=101.344 E(VDW )=1803.625 E(ELEC)=-32693.888 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=73.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-25457.197 grad(E)=0.815 E(BOND)=785.166 E(ANGL)=408.130 | | E(DIHE)=4061.232 E(IMPR)=101.550 E(VDW )=1804.446 E(ELEC)=-32695.666 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=73.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-25458.157 grad(E)=1.239 E(BOND)=787.209 E(ANGL)=408.106 | | E(DIHE)=4061.031 E(IMPR)=102.387 E(VDW )=1806.958 E(ELEC)=-32701.872 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=73.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-25458.485 grad(E)=0.777 E(BOND)=786.421 E(ANGL)=408.047 | | E(DIHE)=4061.096 E(IMPR)=101.650 E(VDW )=1806.103 E(ELEC)=-32699.794 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=73.458 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25460.032 grad(E)=0.578 E(BOND)=787.337 E(ANGL)=407.922 | | E(DIHE)=4061.027 E(IMPR)=101.433 E(VDW )=1807.681 E(ELEC)=-32703.417 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=73.480 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-25460.213 grad(E)=0.769 E(BOND)=787.936 E(ANGL)=407.954 | | E(DIHE)=4061.002 E(IMPR)=101.600 E(VDW )=1808.451 E(ELEC)=-32705.148 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=73.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25461.384 grad(E)=1.093 E(BOND)=788.543 E(ANGL)=407.736 | | E(DIHE)=4060.996 E(IMPR)=101.714 E(VDW )=1810.901 E(ELEC)=-32709.234 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=73.570 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-25461.508 grad(E)=0.814 E(BOND)=788.333 E(ANGL)=407.743 | | E(DIHE)=4060.995 E(IMPR)=101.412 E(VDW )=1810.314 E(ELEC)=-32708.271 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=73.550 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25463.108 grad(E)=0.605 E(BOND)=788.169 E(ANGL)=407.478 | | E(DIHE)=4060.942 E(IMPR)=101.219 E(VDW )=1812.220 E(ELEC)=-32711.126 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=73.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-25463.203 grad(E)=0.751 E(BOND)=788.217 E(ANGL)=407.462 | | E(DIHE)=4060.931 E(IMPR)=101.368 E(VDW )=1812.818 E(ELEC)=-32712.004 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=73.659 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25464.814 grad(E)=0.681 E(BOND)=788.049 E(ANGL)=407.511 | | E(DIHE)=4060.908 E(IMPR)=101.414 E(VDW )=1814.911 E(ELEC)=-32715.759 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=73.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25464.837 grad(E)=0.766 E(BOND)=788.072 E(ANGL)=407.546 | | E(DIHE)=4060.908 E(IMPR)=101.528 E(VDW )=1815.196 E(ELEC)=-32716.260 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=73.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-25466.235 grad(E)=0.814 E(BOND)=788.099 E(ANGL)=407.967 | | E(DIHE)=4060.931 E(IMPR)=101.461 E(VDW )=1817.578 E(ELEC)=-32720.555 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=73.821 | | E(COUP)=0.000 E(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 =-25466.264 grad(E)=0.705 E(BOND)=788.051 E(ANGL)=407.884 | | E(DIHE)=4060.927 E(IMPR)=101.348 E(VDW )=1817.273 E(ELEC)=-32720.014 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=73.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25467.730 grad(E)=0.511 E(BOND)=787.822 E(ANGL)=408.111 | | E(DIHE)=4060.798 E(IMPR)=101.320 E(VDW )=1819.039 E(ELEC)=-32723.039 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=73.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25467.802 grad(E)=0.622 E(BOND)=787.854 E(ANGL)=408.230 | | E(DIHE)=4060.770 E(IMPR)=101.471 E(VDW )=1819.533 E(ELEC)=-32723.869 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=73.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-25469.133 grad(E)=0.675 E(BOND)=786.853 E(ANGL)=407.827 | | E(DIHE)=4060.608 E(IMPR)=101.525 E(VDW )=1821.328 E(ELEC)=-32725.464 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=73.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25469.149 grad(E)=0.753 E(BOND)=786.770 E(ANGL)=407.803 | | E(DIHE)=4060.590 E(IMPR)=101.604 E(VDW )=1821.548 E(ELEC)=-32725.656 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=73.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25469.997 grad(E)=0.975 E(BOND)=785.909 E(ANGL)=407.235 | | E(DIHE)=4060.410 E(IMPR)=101.987 E(VDW )=1823.604 E(ELEC)=-32727.424 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=73.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-25470.132 grad(E)=0.682 E(BOND)=786.088 E(ANGL)=407.348 | | E(DIHE)=4060.457 E(IMPR)=101.625 E(VDW )=1823.044 E(ELEC)=-32726.949 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=73.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-25471.323 grad(E)=0.475 E(BOND)=785.732 E(ANGL)=406.980 | | E(DIHE)=4060.440 E(IMPR)=101.447 E(VDW )=1824.313 E(ELEC)=-32728.568 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=73.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25471.673 grad(E)=0.660 E(BOND)=785.639 E(ANGL)=406.797 | | E(DIHE)=4060.434 E(IMPR)=101.579 E(VDW )=1825.484 E(ELEC)=-32730.033 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=73.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-25472.578 grad(E)=1.041 E(BOND)=786.226 E(ANGL)=406.894 | | E(DIHE)=4060.536 E(IMPR)=101.808 E(VDW )=1827.894 E(ELEC)=-32734.376 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=74.133 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-25472.724 grad(E)=0.737 E(BOND)=786.000 E(ANGL)=406.823 | | E(DIHE)=4060.506 E(IMPR)=101.480 E(VDW )=1827.233 E(ELEC)=-32733.201 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=74.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25473.992 grad(E)=0.524 E(BOND)=786.756 E(ANGL)=406.901 | | E(DIHE)=4060.401 E(IMPR)=101.421 E(VDW )=1828.928 E(ELEC)=-32736.825 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=74.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-25474.047 grad(E)=0.631 E(BOND)=787.022 E(ANGL)=406.968 | | E(DIHE)=4060.376 E(IMPR)=101.544 E(VDW )=1829.371 E(ELEC)=-32737.758 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=74.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-25475.232 grad(E)=0.538 E(BOND)=787.512 E(ANGL)=406.709 | | E(DIHE)=4060.209 E(IMPR)=101.549 E(VDW )=1830.884 E(ELEC)=-32740.629 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=74.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-25475.294 grad(E)=0.668 E(BOND)=787.716 E(ANGL)=406.679 | | E(DIHE)=4060.165 E(IMPR)=101.701 E(VDW )=1831.321 E(ELEC)=-32741.445 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=74.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-25476.308 grad(E)=0.747 E(BOND)=788.522 E(ANGL)=406.008 | | E(DIHE)=4060.100 E(IMPR)=101.777 E(VDW )=1833.256 E(ELEC)=-32744.662 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=74.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25476.344 grad(E)=0.621 E(BOND)=788.353 E(ANGL)=406.086 | | E(DIHE)=4060.109 E(IMPR)=101.649 E(VDW )=1832.949 E(ELEC)=-32744.160 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=74.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25477.529 grad(E)=0.468 E(BOND)=788.958 E(ANGL)=405.645 | | E(DIHE)=4060.114 E(IMPR)=101.439 E(VDW )=1834.433 E(ELEC)=-32746.724 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=74.340 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-25477.648 grad(E)=0.614 E(BOND)=789.328 E(ANGL)=405.518 | | E(DIHE)=4060.123 E(IMPR)=101.543 E(VDW )=1835.082 E(ELEC)=-32747.826 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=74.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-25478.882 grad(E)=0.750 E(BOND)=790.303 E(ANGL)=405.754 | | E(DIHE)=4059.805 E(IMPR)=101.846 E(VDW )=1837.109 E(ELEC)=-32752.196 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=74.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25478.883 grad(E)=0.726 E(BOND)=790.262 E(ANGL)=405.739 | | E(DIHE)=4059.815 E(IMPR)=101.816 E(VDW )=1837.044 E(ELEC)=-32752.058 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=74.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25479.781 grad(E)=0.819 E(BOND)=790.980 E(ANGL)=406.228 | | E(DIHE)=4059.488 E(IMPR)=101.784 E(VDW )=1839.048 E(ELEC)=-32755.856 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=74.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-25479.853 grad(E)=0.625 E(BOND)=790.780 E(ANGL)=406.093 | | E(DIHE)=4059.556 E(IMPR)=101.613 E(VDW )=1838.614 E(ELEC)=-32755.044 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=74.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-25480.883 grad(E)=0.458 E(BOND)=790.419 E(ANGL)=405.995 | | E(DIHE)=4059.426 E(IMPR)=101.426 E(VDW )=1839.773 E(ELEC)=-32756.535 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=74.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-25481.120 grad(E)=0.652 E(BOND)=790.306 E(ANGL)=406.025 | | E(DIHE)=4059.333 E(IMPR)=101.528 E(VDW )=1840.669 E(ELEC)=-32757.664 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=74.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-25481.584 grad(E)=1.076 E(BOND)=789.291 E(ANGL)=406.159 | | E(DIHE)=4059.214 E(IMPR)=102.248 E(VDW )=1842.702 E(ELEC)=-32759.823 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=74.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-25481.895 grad(E)=0.608 E(BOND)=789.611 E(ANGL)=406.058 | | E(DIHE)=4059.259 E(IMPR)=101.617 E(VDW )=1841.907 E(ELEC)=-32758.989 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=74.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25482.810 grad(E)=0.426 E(BOND)=788.779 E(ANGL)=406.209 | | E(DIHE)=4059.255 E(IMPR)=101.462 E(VDW )=1842.968 E(ELEC)=-32760.014 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=74.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-25482.945 grad(E)=0.570 E(BOND)=788.424 E(ANGL)=406.359 | | E(DIHE)=4059.258 E(IMPR)=101.547 E(VDW )=1843.568 E(ELEC)=-32760.583 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=74.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-25483.819 grad(E)=0.659 E(BOND)=787.856 E(ANGL)=406.487 | | E(DIHE)=4059.235 E(IMPR)=101.546 E(VDW )=1845.064 E(ELEC)=-32762.548 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=74.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25483.821 grad(E)=0.626 E(BOND)=787.875 E(ANGL)=406.475 | | E(DIHE)=4059.235 E(IMPR)=101.518 E(VDW )=1844.989 E(ELEC)=-32762.451 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=74.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25484.784 grad(E)=0.515 E(BOND)=787.771 E(ANGL)=406.390 | | E(DIHE)=4059.201 E(IMPR)=101.689 E(VDW )=1846.381 E(ELEC)=-32764.935 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=74.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-25484.793 grad(E)=0.567 E(BOND)=787.783 E(ANGL)=406.395 | | E(DIHE)=4059.198 E(IMPR)=101.760 E(VDW )=1846.535 E(ELEC)=-32765.206 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=74.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25485.810 grad(E)=0.456 E(BOND)=787.706 E(ANGL)=406.007 | | E(DIHE)=4059.241 E(IMPR)=101.689 E(VDW )=1847.751 E(ELEC)=-32766.974 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=74.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-25485.891 grad(E)=0.590 E(BOND)=787.760 E(ANGL)=405.912 | | E(DIHE)=4059.261 E(IMPR)=101.807 E(VDW )=1848.210 E(ELEC)=-32767.628 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=74.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-25486.657 grad(E)=0.833 E(BOND)=787.839 E(ANGL)=405.452 | | E(DIHE)=4059.415 E(IMPR)=101.655 E(VDW )=1849.852 E(ELEC)=-32769.636 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=74.548 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-25486.734 grad(E)=0.625 E(BOND)=787.773 E(ANGL)=405.526 | | E(DIHE)=4059.378 E(IMPR)=101.529 E(VDW )=1849.466 E(ELEC)=-32769.172 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=74.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25487.607 grad(E)=0.560 E(BOND)=788.077 E(ANGL)=405.199 | | E(DIHE)=4059.438 E(IMPR)=101.352 E(VDW )=1850.708 E(ELEC)=-32771.186 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=74.541 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25487.608 grad(E)=0.581 E(BOND)=788.096 E(ANGL)=405.191 | | E(DIHE)=4059.441 E(IMPR)=101.364 E(VDW )=1850.755 E(ELEC)=-32771.262 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=74.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25488.405 grad(E)=0.575 E(BOND)=788.917 E(ANGL)=404.950 | | E(DIHE)=4059.386 E(IMPR)=101.500 E(VDW )=1851.858 E(ELEC)=-32773.911 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=74.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25488.407 grad(E)=0.607 E(BOND)=788.972 E(ANGL)=404.942 | | E(DIHE)=4059.383 E(IMPR)=101.534 E(VDW )=1851.921 E(ELEC)=-32774.060 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=74.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25489.260 grad(E)=0.475 E(BOND)=790.183 E(ANGL)=404.973 | | E(DIHE)=4059.375 E(IMPR)=101.474 E(VDW )=1853.075 E(ELEC)=-32777.264 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=74.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25489.264 grad(E)=0.507 E(BOND)=790.284 E(ANGL)=404.984 | | E(DIHE)=4059.376 E(IMPR)=101.503 E(VDW )=1853.161 E(ELEC)=-32777.498 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=74.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25490.093 grad(E)=0.375 E(BOND)=790.758 E(ANGL)=405.155 | | E(DIHE)=4059.420 E(IMPR)=101.383 E(VDW )=1854.002 E(ELEC)=-32779.598 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=74.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-25490.235 grad(E)=0.519 E(BOND)=791.172 E(ANGL)=405.337 | | E(DIHE)=4059.452 E(IMPR)=101.450 E(VDW )=1854.530 E(ELEC)=-32780.890 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=74.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-25490.747 grad(E)=0.899 E(BOND)=791.124 E(ANGL)=404.995 | | E(DIHE)=4059.222 E(IMPR)=102.231 E(VDW )=1855.845 E(ELEC)=-32782.829 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=74.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-25490.894 grad(E)=0.588 E(BOND)=791.086 E(ANGL)=405.068 | | E(DIHE)=4059.294 E(IMPR)=101.771 E(VDW )=1855.418 E(ELEC)=-32782.210 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=74.383 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25491.722 grad(E)=0.392 E(BOND)=790.611 E(ANGL)=404.732 | | E(DIHE)=4059.222 E(IMPR)=101.596 E(VDW )=1856.330 E(ELEC)=-32782.921 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=74.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-25491.780 grad(E)=0.487 E(BOND)=790.509 E(ANGL)=404.657 | | E(DIHE)=4059.199 E(IMPR)=101.644 E(VDW )=1856.650 E(ELEC)=-32783.164 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=74.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25492.565 grad(E)=0.399 E(BOND)=790.144 E(ANGL)=404.720 | | E(DIHE)=4059.162 E(IMPR)=101.573 E(VDW )=1857.378 E(ELEC)=-32784.173 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=74.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-25492.639 grad(E)=0.527 E(BOND)=790.065 E(ANGL)=404.792 | | E(DIHE)=4059.149 E(IMPR)=101.657 E(VDW )=1857.685 E(ELEC)=-32784.589 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=74.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-25493.175 grad(E)=0.714 E(BOND)=789.883 E(ANGL)=405.322 | | E(DIHE)=4059.006 E(IMPR)=101.662 E(VDW )=1858.713 E(ELEC)=-32786.304 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=74.219 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-25493.263 grad(E)=0.499 E(BOND)=789.888 E(ANGL)=405.148 | | E(DIHE)=4059.044 E(IMPR)=101.509 E(VDW )=1858.429 E(ELEC)=-32785.838 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=74.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25493.954 grad(E)=0.407 E(BOND)=789.592 E(ANGL)=405.190 | | E(DIHE)=4058.956 E(IMPR)=101.270 E(VDW )=1859.020 E(ELEC)=-32786.583 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=74.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-25493.994 grad(E)=0.509 E(BOND)=789.547 E(ANGL)=405.232 | | E(DIHE)=4058.931 E(IMPR)=101.281 E(VDW )=1859.203 E(ELEC)=-32786.808 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=74.234 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-25494.473 grad(E)=0.737 E(BOND)=788.955 E(ANGL)=404.957 | | E(DIHE)=4058.872 E(IMPR)=101.329 E(VDW )=1859.930 E(ELEC)=-32787.227 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=74.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-25494.538 grad(E)=0.532 E(BOND)=789.075 E(ANGL)=405.007 | | E(DIHE)=4058.886 E(IMPR)=101.188 E(VDW )=1859.741 E(ELEC)=-32787.121 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=74.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25495.209 grad(E)=0.382 E(BOND)=788.532 E(ANGL)=404.651 | | E(DIHE)=4058.884 E(IMPR)=101.179 E(VDW )=1860.250 E(ELEC)=-32787.413 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=74.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-25495.248 grad(E)=0.471 E(BOND)=788.410 E(ANGL)=404.568 | | E(DIHE)=4058.886 E(IMPR)=101.262 E(VDW )=1860.409 E(ELEC)=-32787.501 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=74.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25495.909 grad(E)=0.436 E(BOND)=788.363 E(ANGL)=404.373 | | E(DIHE)=4058.979 E(IMPR)=101.234 E(VDW )=1860.876 E(ELEC)=-32788.455 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=74.317 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-25495.934 grad(E)=0.527 E(BOND)=788.384 E(ANGL)=404.347 | | E(DIHE)=4059.002 E(IMPR)=101.297 E(VDW )=1860.987 E(ELEC)=-32788.676 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=74.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25496.496 grad(E)=0.596 E(BOND)=789.096 E(ANGL)=404.403 | | E(DIHE)=4059.066 E(IMPR)=101.111 E(VDW )=1861.505 E(ELEC)=-32790.438 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=74.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-25496.515 grad(E)=0.499 E(BOND)=788.969 E(ANGL)=404.381 | | E(DIHE)=4059.056 E(IMPR)=101.072 E(VDW )=1861.425 E(ELEC)=-32790.171 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=74.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25497.204 grad(E)=0.348 E(BOND)=789.765 E(ANGL)=404.316 | | E(DIHE)=4058.929 E(IMPR)=100.989 E(VDW )=1861.710 E(ELEC)=-32791.688 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=74.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-25497.281 grad(E)=0.454 E(BOND)=790.208 E(ANGL)=404.329 | | E(DIHE)=4058.875 E(IMPR)=101.061 E(VDW )=1861.847 E(ELEC)=-32792.392 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=74.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-25497.932 grad(E)=0.494 E(BOND)=790.994 E(ANGL)=404.049 | | E(DIHE)=4058.831 E(IMPR)=101.075 E(VDW )=1862.055 E(ELEC)=-32793.651 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=74.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-25497.933 grad(E)=0.508 E(BOND)=791.021 E(ANGL)=404.044 | | E(DIHE)=4058.829 E(IMPR)=101.084 E(VDW )=1862.061 E(ELEC)=-32793.687 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=74.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25498.448 grad(E)=0.561 E(BOND)=791.556 E(ANGL)=403.687 | | E(DIHE)=4058.799 E(IMPR)=101.037 E(VDW )=1862.239 E(ELEC)=-32794.460 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=74.241 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25498.471 grad(E)=0.456 E(BOND)=791.442 E(ANGL)=403.735 | | E(DIHE)=4058.803 E(IMPR)=100.973 E(VDW )=1862.207 E(ELEC)=-32794.327 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=74.244 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25499.053 grad(E)=0.366 E(BOND)=791.498 E(ANGL)=403.605 | | E(DIHE)=4058.765 E(IMPR)=100.926 E(VDW )=1862.316 E(ELEC)=-32794.913 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=74.265 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-25499.132 grad(E)=0.503 E(BOND)=791.592 E(ANGL)=403.579 | | E(DIHE)=4058.747 E(IMPR)=101.005 E(VDW )=1862.379 E(ELEC)=-32795.219 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=74.277 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25499.486 grad(E)=0.728 E(BOND)=791.549 E(ANGL)=403.871 | | E(DIHE)=4058.742 E(IMPR)=101.095 E(VDW )=1862.578 E(ELEC)=-32796.177 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=74.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-25499.583 grad(E)=0.471 E(BOND)=791.531 E(ANGL)=403.757 | | E(DIHE)=4058.743 E(IMPR)=100.916 E(VDW )=1862.512 E(ELEC)=-32795.875 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=74.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-25500.140 grad(E)=0.321 E(BOND)=791.225 E(ANGL)=404.014 | | E(DIHE)=4058.687 E(IMPR)=100.776 E(VDW )=1862.657 E(ELEC)=-32796.306 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=74.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-25500.254 grad(E)=0.433 E(BOND)=791.095 E(ANGL)=404.246 | | E(DIHE)=4058.651 E(IMPR)=100.797 E(VDW )=1862.764 E(ELEC)=-32796.605 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=74.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-25500.788 grad(E)=0.488 E(BOND)=790.321 E(ANGL)=404.292 | | E(DIHE)=4058.401 E(IMPR)=100.907 E(VDW )=1863.015 E(ELEC)=-32796.511 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=74.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-25500.790 grad(E)=0.462 E(BOND)=790.354 E(ANGL)=404.285 | | E(DIHE)=4058.413 E(IMPR)=100.884 E(VDW )=1863.001 E(ELEC)=-32796.516 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=74.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25501.296 grad(E)=0.434 E(BOND)=789.449 E(ANGL)=404.055 | | E(DIHE)=4058.324 E(IMPR)=100.681 E(VDW )=1863.229 E(ELEC)=-32795.862 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=74.369 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25501.298 grad(E)=0.410 E(BOND)=789.490 E(ANGL)=404.063 | | E(DIHE)=4058.328 E(IMPR)=100.676 E(VDW )=1863.216 E(ELEC)=-32795.897 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=74.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25501.806 grad(E)=0.332 E(BOND)=788.974 E(ANGL)=403.807 | | E(DIHE)=4058.333 E(IMPR)=100.547 E(VDW )=1863.308 E(ELEC)=-32795.627 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=74.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-25501.848 grad(E)=0.431 E(BOND)=788.816 E(ANGL)=403.734 | | E(DIHE)=4058.338 E(IMPR)=100.575 E(VDW )=1863.346 E(ELEC)=-32795.522 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=74.344 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-25502.271 grad(E)=0.582 E(BOND)=788.687 E(ANGL)=403.942 | | E(DIHE)=4058.301 E(IMPR)=100.557 E(VDW )=1863.468 E(ELEC)=-32796.019 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=74.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-25502.295 grad(E)=0.466 E(BOND)=788.692 E(ANGL)=403.890 | | E(DIHE)=4058.308 E(IMPR)=100.494 E(VDW )=1863.443 E(ELEC)=-32795.927 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=74.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-25502.814 grad(E)=0.336 E(BOND)=788.948 E(ANGL)=404.210 | | E(DIHE)=4058.116 E(IMPR)=100.504 E(VDW )=1863.443 E(ELEC)=-32796.743 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=74.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-25502.828 grad(E)=0.390 E(BOND)=789.019 E(ANGL)=404.287 | | E(DIHE)=4058.080 E(IMPR)=100.551 E(VDW )=1863.444 E(ELEC)=-32796.900 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=74.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25503.293 grad(E)=0.371 E(BOND)=789.326 E(ANGL)=404.375 | | E(DIHE)=4057.976 E(IMPR)=100.531 E(VDW )=1863.379 E(ELEC)=-32797.528 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=74.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-25503.322 grad(E)=0.473 E(BOND)=789.456 E(ANGL)=404.424 | | E(DIHE)=4057.943 E(IMPR)=100.585 E(VDW )=1863.360 E(ELEC)=-32797.728 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=74.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25503.672 grad(E)=0.539 E(BOND)=789.927 E(ANGL)=404.373 | | E(DIHE)=4057.915 E(IMPR)=100.549 E(VDW )=1863.256 E(ELEC)=-32798.294 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=74.205 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-25503.705 grad(E)=0.403 E(BOND)=789.800 E(ANGL)=404.372 | | E(DIHE)=4057.921 E(IMPR)=100.481 E(VDW )=1863.278 E(ELEC)=-32798.166 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=74.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-25504.117 grad(E)=0.283 E(BOND)=789.994 E(ANGL)=404.233 | | E(DIHE)=4057.887 E(IMPR)=100.351 E(VDW )=1863.203 E(ELEC)=-32798.360 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=74.185 | | 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= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-25504.255 grad(E)=0.396 E(BOND)=790.276 E(ANGL)=404.152 | | E(DIHE)=4057.856 E(IMPR)=100.328 E(VDW )=1863.133 E(ELEC)=-32798.551 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=74.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-25504.606 grad(E)=0.580 E(BOND)=790.755 E(ANGL)=404.419 | | E(DIHE)=4057.659 E(IMPR)=100.239 E(VDW )=1862.953 E(ELEC)=-32799.172 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=74.140 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-25504.652 grad(E)=0.422 E(BOND)=790.609 E(ANGL)=404.335 | | E(DIHE)=4057.708 E(IMPR)=100.174 E(VDW )=1862.996 E(ELEC)=-32799.017 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=74.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25505.118 grad(E)=0.307 E(BOND)=790.870 E(ANGL)=404.555 | | E(DIHE)=4057.599 E(IMPR)=100.127 E(VDW )=1862.788 E(ELEC)=-32799.632 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=74.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-25505.132 grad(E)=0.360 E(BOND)=790.948 E(ANGL)=404.617 | | E(DIHE)=4057.576 E(IMPR)=100.154 E(VDW )=1862.745 E(ELEC)=-32799.760 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=74.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25505.531 grad(E)=0.371 E(BOND)=790.880 E(ANGL)=404.424 | | E(DIHE)=4057.671 E(IMPR)=100.098 E(VDW )=1862.509 E(ELEC)=-32799.730 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=74.170 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-25505.540 grad(E)=0.429 E(BOND)=790.883 E(ANGL)=404.400 | | E(DIHE)=4057.688 E(IMPR)=100.121 E(VDW )=1862.469 E(ELEC)=-32799.724 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=74.172 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.067 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.227 E(NOE)= 2.577 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.713 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.213 E(NOE)= 2.267 ========== spectrum 1 restraint 1186 ========== set-i-atoms 73 GLN HA set-j-atoms 73 GLN HE22 R= 5.744 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.244 E(NOE)= 2.965 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.059 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.219 E(NOE)= 2.393 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.710 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.210 E(NOE)= 2.199 ========== spectrum 1 restraint 3263 ========== set-i-atoms 25 GLN HB1 25 GLN HB2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.718 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.208 E(NOE)= 2.167 ========== spectrum 1 restraint 3822 ========== set-i-atoms 324 PRO HD1 set-j-atoms 325 GLN HE21 325 GLN HE22 R= 5.541 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.201 E(NOE)= 2.014 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 7 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 7 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.381 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.171 E(NOE)= 1.456 ========== spectrum 1 restraint 210 ========== set-i-atoms 22 THR HG21 22 THR HG22 22 THR HG23 set-j-atoms 26 GLU HG1 R= 4.630 NOE= 0.00 (- 0.00/+ 4.52) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 231 ========== set-i-atoms 10 ARG HD1 set-j-atoms 55 LEU HB1 R= 5.621 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.121 E(NOE)= 0.736 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.232 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.067 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.227 E(NOE)= 2.577 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.625 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 532 ========== set-i-atoms 45 SER HA set-j-atoms 46 LYS HE1 R= 5.485 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.105 E(NOE)= 0.556 ========== spectrum 1 restraint 626 ========== set-i-atoms 56 GLU HB1 56 GLU HB2 set-j-atoms 338 TRP HH2 R= 5.652 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 768 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 71 GLN HB1 71 GLN HB2 R= 4.108 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 961 ========== set-i-atoms 39 LEU HG set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.907 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.204 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.144 E(NOE)= 1.033 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.713 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.213 E(NOE)= 2.267 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.350 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.130 E(NOE)= 0.846 ========== spectrum 1 restraint 1186 ========== set-i-atoms 73 GLN HA set-j-atoms 73 GLN HE22 R= 5.744 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.244 E(NOE)= 2.965 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.629 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.129 E(NOE)= 0.826 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.337 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.684 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.184 E(NOE)= 1.699 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.446 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 1613 ========== set-i-atoms 17 HIS HD2 set-j-atoms 19 GLU HB2 R= 5.274 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 1868 ========== set-i-atoms 310 ARG HD1 set-j-atoms 355 LEU HB1 R= 5.626 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.126 E(NOE)= 0.798 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.059 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.219 E(NOE)= 2.393 ========== spectrum 1 restraint 1999 ========== set-i-atoms 326 GLU HG2 set-j-atoms 330 GLN HN R= 5.608 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 2059 ========== set-i-atoms 332 ARG HD2 set-j-atoms 333 GLU HN R= 5.607 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.107 E(NOE)= 0.567 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.648 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.148 E(NOE)= 1.102 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.431 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 2575 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 set-j-atoms 335 CYS HB2 R= 5.213 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.133 E(NOE)= 0.883 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.215 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.155 E(NOE)= 1.201 ========== spectrum 1 restraint 2647 ========== 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 HD2 R= 4.460 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.150 E(NOE)= 1.119 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.404 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.194 E(NOE)= 1.882 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.710 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.210 E(NOE)= 2.199 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.359 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.139 E(NOE)= 0.959 ========== spectrum 1 restraint 2839 ========== set-i-atoms 389 ARG HN set-j-atoms 390 ARG HN R= 4.374 NOE= 0.00 (- 0.00/+ 4.24) Delta= -0.134 E(NOE)= 0.893 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.656 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.156 E(NOE)= 1.213 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.385 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.155 E(NOE)= 1.206 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.662 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.162 E(NOE)= 1.313 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.460 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 3259 ========== set-i-atoms 317 HIS HD2 set-j-atoms 319 GLU HB2 R= 5.270 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.110 E(NOE)= 0.606 ========== 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= 3.718 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.208 E(NOE)= 2.167 ========== spectrum 1 restraint 3401 ========== set-i-atoms 25 GLN HG1 25 GLN HG2 set-j-atoms 26 GLU HN R= 4.485 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 3822 ========== set-i-atoms 324 PRO HD1 set-j-atoms 325 GLN HE21 325 GLN HE22 R= 5.541 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.201 E(NOE)= 2.014 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 40 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 40 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.191079E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.526 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.526034 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 CB ) 1.590 1.530 0.060 0.905 250.000 ( 19 N | 19 CA ) 1.397 1.458 -0.061 0.922 250.000 ( 18 C | 19 N ) 1.276 1.329 -0.053 0.712 250.000 ( 22 CA | 22 CB ) 1.591 1.540 0.051 0.650 250.000 ( 25 CD | 25 NE2 ) 1.271 1.328 -0.057 0.821 250.000 ( 30 CG | 30 CD ) 1.466 1.516 -0.050 0.636 250.000 ( 73 CD | 73 NE2 ) 1.267 1.328 -0.061 0.922 250.000 ( 89 C | 90 N ) 1.272 1.329 -0.057 0.819 250.000 ( 325 N | 325 CA ) 1.401 1.458 -0.057 0.817 250.000 ( 330 CD | 330 NE2 ) 1.277 1.328 -0.051 0.646 250.000 ( 389 C | 390 N ) 1.264 1.329 -0.065 1.049 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 11 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.179500E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 11.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CG | 10 CD | 10 HD1 ) 114.094 108.724 5.370 0.439 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 114.839 120.002 -5.163 0.406 50.000 ( 10 CZ | 10 NH2 | 10 HH22) 127.849 119.999 7.850 0.938 50.000 ( 10 HH21| 10 NH2 | 10 HH22) 112.940 120.002 -7.062 0.760 50.000 ( 11 HN | 11 N | 11 CA ) 113.175 119.237 -6.062 0.560 50.000 ( 11 CB | 11 CG | 11 HG ) 100.448 109.249 -8.800 1.180 50.000 ( 10 C | 11 N | 11 HN ) 124.793 119.249 5.544 0.468 50.000 ( 12 HH21| 12 NH2 | 12 HH22) 114.961 120.002 -5.040 0.387 50.000 ( 13 CA | 13 CB | 13 CG ) 118.909 113.794 5.115 1.993 250.000 ( 25 CA | 25 CB | 25 CG ) 120.090 114.059 6.031 2.770 250.000 ( 25 HB2 | 25 CB | 25 CG ) 103.588 108.724 -5.135 0.402 50.000 ( 25 CB | 25 CG | 25 CD ) 118.254 112.594 5.660 2.439 250.000 ( 32 HH11| 32 NH1 | 32 HH12) 113.116 120.002 -6.885 0.722 50.000 ( 44 CD | 44 NE | 44 HE ) 113.053 118.099 -5.046 0.388 50.000 ( 49 CG | 49 SD | 49 CE ) 95.715 100.899 -5.183 2.046 250.000 ( 55 CA | 55 CB | 55 HB1 ) 103.734 109.283 -5.550 0.469 50.000 ( 73 CD | 73 NE2 | 73 HE22) 113.176 118.185 -5.009 0.382 50.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.709 120.002 -5.293 0.427 50.000 ( 74 CZ | 74 NH2 | 74 HH21) 127.701 119.999 7.702 0.904 50.000 ( 74 HH21| 74 NH2 | 74 HH22) 112.644 120.002 -7.357 0.824 50.000 ( 79 HA | 79 CA | 79 C ) 103.516 108.991 -5.475 0.457 50.000 ( 79 CB | 79 CA | 79 C ) 115.811 110.109 5.702 2.476 250.000 ( 84 N | 84 CA | 84 HA ) 98.833 108.051 -9.218 1.294 50.000 ( 84 N | 84 CA | 84 CB ) 117.984 110.476 7.508 4.292 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.263 120.002 -5.739 0.502 50.000 ( 90 CD | 90 NE | 90 HE ) 113.072 118.099 -5.027 0.385 50.000 ( 310 CG | 310 CD | 310 HD1 ) 114.266 108.724 5.542 0.468 50.000 ( 310 CZ | 310 NH1 | 310 HH12) 125.546 119.999 5.546 0.469 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 113.346 120.002 -6.656 0.675 50.000 ( 311 HN | 311 N | 311 CA ) 113.194 119.237 -6.043 0.556 50.000 ( 311 CB | 311 CG | 311 HG ) 100.045 109.249 -9.204 1.290 50.000 ( 312 HH11| 312 NH1 | 312 HH12) 114.153 120.002 -5.848 0.521 50.000 ( 325 HE21| 325 NE2 | 325 HE22) 118.616 123.629 -5.013 0.383 50.000 ( 335 CB | 335 SG | 335 HG ) 102.825 107.977 -5.152 0.404 50.000 ( 336 HH11| 336 NH1 | 336 HH12) 114.894 120.002 -5.108 0.397 50.000 ( 349 CG | 349 SD | 349 CE ) 95.875 100.899 -5.024 1.922 250.000 ( 353 CB | 353 CA | 353 C ) 115.192 110.109 5.082 1.967 250.000 ( 359 HA | 359 CA | 359 C ) 103.671 108.991 -5.320 0.431 50.000 ( 374 CG | 374 CD | 374 HD2 ) 113.881 108.724 5.158 0.405 50.000 ( 384 N | 384 CA | 384 HA ) 99.623 108.051 -8.428 1.082 50.000 ( 384 N | 384 CA | 384 CB ) 117.741 110.476 7.264 4.019 250.000 ( 390 HH21| 390 NH2 | 390 HH22) 114.585 120.002 -5.416 0.447 50.000 ( 389 C | 390 N | 390 HN ) 114.099 119.249 -5.150 0.404 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 43 RMS deviation= 1.216 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.21649 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 43.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 174.363 180.000 5.637 0.968 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 173.573 180.000 6.427 1.258 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.986 180.000 5.014 0.766 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.696 180.000 5.304 0.857 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.645 180.000 -5.355 0.873 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) -174.289 180.000 -5.711 0.994 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.720 180.000 6.280 1.201 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.500 180.000 -5.500 0.922 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) -168.798 180.000 -11.202 3.822 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 174.633 180.000 5.367 0.878 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -172.342 180.000 -7.658 1.787 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 172.007 180.000 7.993 1.946 100.000 0 ( 303 CA | 303 C | 304 N | 304 CA ) 172.469 180.000 7.531 1.728 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 172.931 180.000 7.069 1.522 100.000 0 ( 324 CA | 324 C | 325 N | 325 CA ) -172.911 180.000 -7.089 1.531 100.000 0 ( 325 CA | 325 C | 326 N | 326 CA ) 172.449 180.000 7.551 1.737 100.000 0 ( 332 CA | 332 C | 333 N | 333 CA ) 173.348 180.000 6.652 1.348 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 174.913 180.000 5.087 0.788 100.000 0 ( 361 CA | 361 C | 362 N | 362 CA ) 174.526 180.000 5.474 0.913 100.000 0 ( 370 CA | 370 C | 371 N | 371 CA ) -174.257 180.000 -5.743 1.005 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -170.669 180.000 -9.331 2.653 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -173.679 180.000 -6.321 1.217 100.000 0 ( 379 CA | 379 C | 380 N | 380 CA ) 174.898 180.000 5.102 0.793 100.000 0 ( 385 CA | 385 C | 386 N | 386 CA ) 174.543 180.000 5.457 0.907 100.000 0 ( 390 CA | 390 C | 391 N | 391 CA ) -174.547 180.000 -5.453 0.906 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.238 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.23835 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($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 7264 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7264 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 362820 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-7003.222 grad(E)=2.995 E(BOND)=88.557 E(ANGL)=348.311 | | E(DIHE)=811.538 E(IMPR)=100.121 E(VDW )=-805.068 E(ELEC)=-7625.305 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=74.172 | | 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 | ------------------------------------------------------------------------------- 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 7264 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_2.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= 7264 current= 0 HEAP: maximum use= 3121687 current use= 822672 X-PLOR: total CPU time= 1506.0200 s X-PLOR: entry time at 16:20:38 21-Dec-05 X-PLOR: exit time at 16:45:45 21-Dec-05