XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 21-Dec-05 16:23:40 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.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_14." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5030.71 COOR>REMARK E-NOE_restraints: 147.414 COOR>REMARK E-CDIH_restraints: 5.67178 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.693775E-02 COOR>REMARK RMS-CDIH_restraints: 0.593835 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 11 67 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:12:01 created by user: COOR>ATOM 1 HA1 GLY 1 6.618 -3.793 5.419 1.00 38.88 COOR>ATOM 2 HA2 GLY 1 6.571 -3.577 3.675 1.00 38.88 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 19:28:13 $ X-PLOR>!$RCSfile: waterrefine14.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.827000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 4.689000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.497000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.128000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.927000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.193000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2974(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 5396(MAXT= 36000) NGRP= 201(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3622(MAXA= 36000) NBOND= 3425(MAXB= 36000) NTHETA= 5612(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 5442(MAXT= 36000) NGRP= 247(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 5658(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3193(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 5469(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 5685(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3202(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 5472(MAXT= 36000) NGRP= 277(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3577(MAXB= 36000) NTHETA= 5688(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 5530(MAXT= 36000) NGRP= 335(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 5746(MAXT= 36000) NGRP= 551(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3556(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 5590(MAXT= 36000) NGRP= 395(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4204(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 5806(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3625(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 5613(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4273(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 5829(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3628(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 5614(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4276(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 5830(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3439(MAXB= 36000) NTHETA= 5619(MAXT= 36000) NGRP= 424(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3871(MAXB= 36000) NTHETA= 5835(MAXT= 36000) NGRP= 640(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 5623(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 5839(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 5623(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 5839(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 5623(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 5839(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3700(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 5638(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4348(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 5854(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3829(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 5681(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3859(MAXA= 36000) NBOND= 3583(MAXB= 36000) NTHETA= 5691(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4507(MAXA= 36000) NBOND= 4015(MAXB= 36000) NTHETA= 5907(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3889(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 5701(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4537(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 5917(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4117(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 5777(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 5993(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 5826(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4912(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 6042(MAXT= 36000) NGRP= 847(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3939(MAXB= 36000) NTHETA= 5869(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4371(MAXB= 36000) NTHETA= 6085(MAXT= 36000) NGRP= 890(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4669(MAXA= 36000) NBOND= 4123(MAXB= 36000) NTHETA= 5961(MAXT= 36000) NGRP= 766(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5317(MAXA= 36000) NBOND= 4555(MAXB= 36000) NTHETA= 6177(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 5973(MAXT= 36000) NGRP= 778(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 6189(MAXT= 36000) NGRP= 994(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4732(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 5982(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5380(MAXA= 36000) NBOND= 4597(MAXB= 36000) NTHETA= 6198(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4888(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 6034(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5536(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 6250(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 4317(MAXB= 36000) NTHETA= 6058(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4749(MAXB= 36000) NTHETA= 6274(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5134(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 6116(MAXT= 36000) NGRP= 921(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 6332(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5311(MAXA= 36000) NBOND= 4551(MAXB= 36000) NTHETA= 6175(MAXT= 36000) NGRP= 980(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4983(MAXB= 36000) NTHETA= 6391(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5332(MAXA= 36000) NBOND= 4565(MAXB= 36000) NTHETA= 6182(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5980(MAXA= 36000) NBOND= 4997(MAXB= 36000) NTHETA= 6398(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5332(MAXA= 36000) NBOND= 4565(MAXB= 36000) NTHETA= 6182(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5980(MAXA= 36000) NBOND= 4997(MAXB= 36000) NTHETA= 6398(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5416(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 6210(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6064(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 6426(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5623(MAXA= 36000) NBOND= 4759(MAXB= 36000) NTHETA= 6279(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6271(MAXA= 36000) NBOND= 5191(MAXB= 36000) NTHETA= 6495(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5677(MAXA= 36000) NBOND= 4795(MAXB= 36000) NTHETA= 6297(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6325(MAXA= 36000) NBOND= 5227(MAXB= 36000) NTHETA= 6513(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5680(MAXA= 36000) NBOND= 4797(MAXB= 36000) NTHETA= 6298(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6328(MAXA= 36000) NBOND= 5229(MAXB= 36000) NTHETA= 6514(MAXT= 36000) NGRP= 1319(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5899(MAXA= 36000) NBOND= 4943(MAXB= 36000) NTHETA= 6371(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6547(MAXA= 36000) NBOND= 5375(MAXB= 36000) NTHETA= 6587(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 5003(MAXB= 36000) NTHETA= 6401(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5435(MAXB= 36000) NTHETA= 6617(MAXT= 36000) NGRP= 1422(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6109(MAXA= 36000) NBOND= 5083(MAXB= 36000) NTHETA= 6441(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6757(MAXA= 36000) NBOND= 5515(MAXB= 36000) NTHETA= 6657(MAXT= 36000) NGRP= 1462(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6187(MAXA= 36000) NBOND= 5135(MAXB= 36000) NTHETA= 6467(MAXT= 36000) NGRP= 1272(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6835(MAXA= 36000) NBOND= 5567(MAXB= 36000) NTHETA= 6683(MAXT= 36000) NGRP= 1488(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6412(MAXA= 36000) NBOND= 5285(MAXB= 36000) NTHETA= 6542(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7060(MAXA= 36000) NBOND= 5717(MAXB= 36000) NTHETA= 6758(MAXT= 36000) NGRP= 1563(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6505(MAXA= 36000) NBOND= 5347(MAXB= 36000) NTHETA= 6573(MAXT= 36000) NGRP= 1378(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7153(MAXA= 36000) NBOND= 5779(MAXB= 36000) NTHETA= 6789(MAXT= 36000) NGRP= 1594(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5461(MAXB= 36000) NTHETA= 6630(MAXT= 36000) NGRP= 1435(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5893(MAXB= 36000) NTHETA= 6846(MAXT= 36000) NGRP= 1651(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6697(MAXA= 36000) NBOND= 5475(MAXB= 36000) NTHETA= 6637(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7345(MAXA= 36000) NBOND= 5907(MAXB= 36000) NTHETA= 6853(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6802(MAXA= 36000) NBOND= 5545(MAXB= 36000) NTHETA= 6672(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7450(MAXA= 36000) NBOND= 5977(MAXB= 36000) NTHETA= 6888(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7009(MAXA= 36000) NBOND= 5683(MAXB= 36000) NTHETA= 6741(MAXT= 36000) NGRP= 1546(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7657(MAXA= 36000) NBOND= 6115(MAXB= 36000) NTHETA= 6957(MAXT= 36000) NGRP= 1762(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7045(MAXA= 36000) NBOND= 5707(MAXB= 36000) NTHETA= 6753(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6139(MAXB= 36000) NTHETA= 6969(MAXT= 36000) NGRP= 1774(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7045(MAXA= 36000) NBOND= 5707(MAXB= 36000) NTHETA= 6753(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6139(MAXB= 36000) NTHETA= 6969(MAXT= 36000) NGRP= 1774(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7045(MAXA= 36000) NBOND= 5707(MAXB= 36000) NTHETA= 6753(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6139(MAXB= 36000) NTHETA= 6969(MAXT= 36000) NGRP= 1774(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7048(MAXA= 36000) NBOND= 5709(MAXB= 36000) NTHETA= 6754(MAXT= 36000) NGRP= 1559(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7696(MAXA= 36000) NBOND= 6141(MAXB= 36000) NTHETA= 6970(MAXT= 36000) NGRP= 1775(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7048(MAXA= 36000) NBOND= 5709(MAXB= 36000) NTHETA= 6754(MAXT= 36000) NGRP= 1559(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7696(MAXA= 36000) NBOND= 6141(MAXB= 36000) NTHETA= 6970(MAXT= 36000) NGRP= 1775(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7048(MAXA= 36000) NBOND= 5709(MAXB= 36000) NTHETA= 6754(MAXT= 36000) NGRP= 1559(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7696(MAXA= 36000) NBOND= 6141(MAXB= 36000) NTHETA= 6970(MAXT= 36000) NGRP= 1775(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7051(MAXA= 36000) NBOND= 5711(MAXB= 36000) NTHETA= 6755(MAXT= 36000) NGRP= 1560(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7699(MAXA= 36000) NBOND= 6143(MAXB= 36000) NTHETA= 6971(MAXT= 36000) NGRP= 1776(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5793(MAXB= 36000) NTHETA= 6796(MAXT= 36000) NGRP= 1601(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6225(MAXB= 36000) NTHETA= 7012(MAXT= 36000) NGRP= 1817(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7180(MAXA= 36000) NBOND= 5797(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7828(MAXA= 36000) NBOND= 6229(MAXB= 36000) NTHETA= 7014(MAXT= 36000) NGRP= 1819(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7180(MAXA= 36000) NBOND= 5797(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7828(MAXA= 36000) NBOND= 6229(MAXB= 36000) NTHETA= 7014(MAXT= 36000) NGRP= 1819(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7201(MAXA= 36000) NBOND= 5811(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7849(MAXA= 36000) NBOND= 6243(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 1826(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7285(MAXA= 36000) NBOND= 5867(MAXB= 36000) NTHETA= 6833(MAXT= 36000) NGRP= 1638(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7933(MAXA= 36000) NBOND= 6299(MAXB= 36000) NTHETA= 7049(MAXT= 36000) NGRP= 1854(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7285(MAXA= 36000) NBOND= 5867(MAXB= 36000) NTHETA= 6833(MAXT= 36000) NGRP= 1638(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7933(MAXA= 36000) NBOND= 6299(MAXB= 36000) NTHETA= 7049(MAXT= 36000) NGRP= 1854(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7285(MAXA= 36000) NBOND= 5867(MAXB= 36000) NTHETA= 6833(MAXT= 36000) NGRP= 1638(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7933(MAXA= 36000) NBOND= 6299(MAXB= 36000) NTHETA= 7049(MAXT= 36000) NGRP= 1854(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7285(MAXA= 36000) NBOND= 5867(MAXB= 36000) NTHETA= 6833(MAXT= 36000) NGRP= 1638(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7933(MAXA= 36000) NBOND= 6299(MAXB= 36000) NTHETA= 7049(MAXT= 36000) NGRP= 1854(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7369(MAXA= 36000) NBOND= 5923(MAXB= 36000) NTHETA= 6861(MAXT= 36000) NGRP= 1666(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8017(MAXA= 36000) NBOND= 6355(MAXB= 36000) NTHETA= 7077(MAXT= 36000) NGRP= 1882(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7369(MAXA= 36000) NBOND= 5923(MAXB= 36000) NTHETA= 6861(MAXT= 36000) NGRP= 1666(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= 7369(MAXA= 36000) NBOND= 5923(MAXB= 36000) NTHETA= 6861(MAXT= 36000) NGRP= 1666(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 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 3 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 6 atoms have been selected out of 7369 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 7369 SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7369 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 7369 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7369 %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 7369 %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 7369 %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 7369 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 7369 %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 7369 %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 7369 %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 7369 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7369 %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 7369 %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 7369 %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 7369 %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 7369 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7369 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7369 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7369 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4428 atoms have been selected out of 7369 SELRPN: 4428 atoms have been selected out of 7369 SELRPN: 4428 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7369 SELRPN: 2941 atoms have been selected out of 7369 SELRPN: 2941 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13284 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20893 exclusions, 7575 interactions(1-4) and 13318 GB exclusions NBONDS: found 783834 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15209.328 grad(E)=10.213 E(BOND)=3.060 E(ANGL)=6.700 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=997.594 E(ELEC)=-17549.066 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15300.326 grad(E)=8.909 E(BOND)=6.591 E(ANGL)=12.118 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=989.152 E(ELEC)=-17640.571 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15488.430 grad(E)=7.798 E(BOND)=115.710 E(ANGL)=172.665 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=952.225 E(ELEC)=-18061.414 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15687.144 grad(E)=6.324 E(BOND)=263.387 E(ANGL)=80.288 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=924.838 E(ELEC)=-18288.040 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15778.782 grad(E)=6.710 E(BOND)=553.829 E(ANGL)=19.211 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=893.292 E(ELEC)=-18577.499 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16047.934 grad(E)=6.181 E(BOND)=603.979 E(ANGL)=22.153 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=894.176 E(ELEC)=-18900.625 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-16215.190 grad(E)=8.295 E(BOND)=948.299 E(ANGL)=45.998 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=912.254 E(ELEC)=-19454.125 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-16422.109 grad(E)=14.950 E(BOND)=1549.164 E(ANGL)=286.106 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=946.600 E(ELEC)=-20536.364 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-16528.037 grad(E)=10.807 E(BOND)=1271.949 E(ANGL)=114.814 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=921.981 E(ELEC)=-20169.164 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-16957.820 grad(E)=7.489 E(BOND)=969.953 E(ANGL)=29.714 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=934.297 E(ELEC)=-20224.168 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17114.475 grad(E)=8.353 E(BOND)=810.818 E(ANGL)=39.908 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=967.599 E(ELEC)=-20265.185 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17311.356 grad(E)=8.510 E(BOND)=518.910 E(ANGL)=167.995 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=997.061 E(ELEC)=-20327.705 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17334.902 grad(E)=6.740 E(BOND)=576.360 E(ANGL)=80.711 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=988.277 E(ELEC)=-20312.633 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-17460.021 grad(E)=5.428 E(BOND)=303.874 E(ANGL)=53.048 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=1015.949 E(ELEC)=-20165.276 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17465.646 grad(E)=5.639 E(BOND)=250.176 E(ANGL)=54.943 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=1023.660 E(ELEC)=-20126.808 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17528.716 grad(E)=5.892 E(BOND)=202.884 E(ANGL)=36.967 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=1011.326 E(ELEC)=-20112.276 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-17536.200 grad(E)=6.775 E(BOND)=185.665 E(ANGL)=44.969 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=1006.055 E(ELEC)=-20105.273 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-17666.670 grad(E)=6.380 E(BOND)=224.151 E(ANGL)=40.728 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=982.329 E(ELEC)=-20246.262 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784184 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0016 ----------------------- | Etotal =-17890.645 grad(E)=9.250 E(BOND)=695.432 E(ANGL)=149.466 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=926.201 E(ELEC)=-20994.130 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0004 ----------------------- | Etotal =-17927.837 grad(E)=7.300 E(BOND)=523.867 E(ANGL)=85.255 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=930.236 E(ELEC)=-20799.579 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-17902.355 grad(E)=12.099 E(BOND)=922.273 E(ANGL)=208.524 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=952.567 E(ELEC)=-21318.103 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-18083.436 grad(E)=6.916 E(BOND)=638.966 E(ANGL)=52.624 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=928.741 E(ELEC)=-21036.151 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-18205.573 grad(E)=5.944 E(BOND)=610.097 E(ANGL)=25.644 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=943.832 E(ELEC)=-21117.530 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18205.915 grad(E)=5.853 E(BOND)=608.107 E(ANGL)=24.325 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=942.780 E(ELEC)=-21113.513 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-18273.534 grad(E)=5.548 E(BOND)=519.352 E(ANGL)=30.710 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=945.809 E(ELEC)=-21101.789 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-18279.603 grad(E)=5.942 E(BOND)=493.736 E(ANGL)=43.720 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=947.530 E(ELEC)=-21096.973 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-18314.398 grad(E)=6.326 E(BOND)=342.766 E(ANGL)=35.702 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=926.237 E(ELEC)=-20951.487 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-18327.723 grad(E)=5.543 E(BOND)=380.943 E(ANGL)=27.925 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=932.905 E(ELEC)=-21001.879 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18368.296 grad(E)=5.486 E(BOND)=349.223 E(ANGL)=59.766 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=924.598 E(ELEC)=-21034.267 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18369.433 grad(E)=5.711 E(BOND)=344.937 E(ANGL)=70.848 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=923.064 E(ELEC)=-21040.666 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-18433.614 grad(E)=5.340 E(BOND)=298.546 E(ANGL)=63.847 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=919.253 E(ELEC)=-21047.644 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-18459.305 grad(E)=5.901 E(BOND)=265.600 E(ANGL)=81.004 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=917.027 E(ELEC)=-21055.320 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-18558.748 grad(E)=5.710 E(BOND)=310.613 E(ANGL)=45.319 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=933.927 E(ELEC)=-21180.992 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18560.227 grad(E)=5.887 E(BOND)=324.768 E(ANGL)=43.838 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=936.938 E(ELEC)=-21198.156 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0008 ----------------------- | Etotal =-18693.277 grad(E)=5.946 E(BOND)=441.330 E(ANGL)=70.336 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=961.019 E(ELEC)=-21498.346 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-18702.413 grad(E)=6.705 E(BOND)=504.698 E(ANGL)=92.754 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=971.862 E(ELEC)=-21604.111 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-18700.440 grad(E)=8.191 E(BOND)=766.345 E(ANGL)=70.264 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=1025.982 E(ELEC)=-21895.415 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-18771.900 grad(E)=5.832 E(BOND)=609.304 E(ANGL)=40.044 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=996.213 E(ELEC)=-21749.845 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18816.727 grad(E)=5.418 E(BOND)=526.047 E(ANGL)=20.914 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=997.285 E(ELEC)=-21693.355 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18818.800 grad(E)=5.672 E(BOND)=507.295 E(ANGL)=22.194 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=997.662 E(ELEC)=-21678.335 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7369 X-PLOR> vector do (refx=x) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refy=y) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refz=z) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2953 atoms have been selected out of 7369 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7369 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7369 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7369 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7369 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7369 SELRPN: 0 atoms have been selected out of 7369 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22107 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20893 exclusions, 7575 interactions(1-4) and 13318 GB exclusions NBONDS: found 784594 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 =-18818.800 grad(E)=5.672 E(BOND)=507.295 E(ANGL)=22.194 | | E(DIHE)=1179.280 E(IMPR)=0.018 E(VDW )=997.662 E(ELEC)=-21678.335 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=147.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18828.608 grad(E)=5.457 E(BOND)=506.561 E(ANGL)=21.926 | | E(DIHE)=1179.013 E(IMPR)=0.019 E(VDW )=995.052 E(ELEC)=-21683.277 | | E(HARM)=0.001 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=146.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18899.604 grad(E)=3.997 E(BOND)=509.299 E(ANGL)=26.309 | | E(DIHE)=1176.606 E(IMPR)=0.097 E(VDW )=971.965 E(ELEC)=-21727.740 | | E(HARM)=0.096 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=140.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18949.369 grad(E)=5.042 E(BOND)=556.065 E(ANGL)=64.471 | | E(DIHE)=1172.318 E(IMPR)=0.569 E(VDW )=932.454 E(ELEC)=-21807.096 | | E(HARM)=0.652 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=129.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19122.968 grad(E)=3.858 E(BOND)=457.013 E(ANGL)=80.881 | | E(DIHE)=1165.988 E(IMPR)=3.744 E(VDW )=868.779 E(ELEC)=-21811.381 | | E(HARM)=2.390 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=107.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19276.667 grad(E)=5.908 E(BOND)=362.898 E(ANGL)=163.599 | | E(DIHE)=1152.797 E(IMPR)=20.349 E(VDW )=752.396 E(ELEC)=-21817.916 | | E(HARM)=11.807 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=68.467 | | 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= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-19239.010 grad(E)=11.781 E(BOND)=426.430 E(ANGL)=322.665 | | E(DIHE)=1137.302 E(IMPR)=72.413 E(VDW )=630.946 E(ELEC)=-21919.312 | | E(HARM)=43.718 E(CDIH)=14.284 E(NCS )=0.000 E(NOE )=32.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-19432.155 grad(E)=4.684 E(BOND)=271.683 E(ANGL)=211.051 | | E(DIHE)=1144.925 E(IMPR)=41.314 E(VDW )=687.704 E(ELEC)=-21867.733 | | E(HARM)=23.933 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=48.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-19562.045 grad(E)=3.418 E(BOND)=297.963 E(ANGL)=248.992 | | E(DIHE)=1138.760 E(IMPR)=54.931 E(VDW )=657.134 E(ELEC)=-22038.405 | | E(HARM)=34.379 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=39.534 | | 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= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-19579.163 grad(E)=4.514 E(BOND)=347.626 E(ANGL)=276.474 | | E(DIHE)=1135.778 E(IMPR)=62.888 E(VDW )=643.133 E(ELEC)=-22126.924 | | E(HARM)=40.881 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=35.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-19685.215 grad(E)=4.428 E(BOND)=511.495 E(ANGL)=311.873 | | E(DIHE)=1127.851 E(IMPR)=78.546 E(VDW )=606.277 E(ELEC)=-22415.271 | | E(HARM)=61.506 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-19690.905 grad(E)=3.541 E(BOND)=462.427 E(ANGL)=301.454 | | E(DIHE)=1129.213 E(IMPR)=75.443 E(VDW )=612.376 E(ELEC)=-22362.303 | | E(HARM)=57.246 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=28.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19765.636 grad(E)=3.207 E(BOND)=528.636 E(ANGL)=280.681 | | E(DIHE)=1126.975 E(IMPR)=76.676 E(VDW )=594.541 E(ELEC)=-22470.683 | | E(HARM)=68.407 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=26.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19766.196 grad(E)=3.492 E(BOND)=539.937 E(ANGL)=279.695 | | E(DIHE)=1126.776 E(IMPR)=76.848 E(VDW )=592.986 E(ELEC)=-22480.909 | | E(HARM)=69.572 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=26.413 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-19855.794 grad(E)=3.200 E(BOND)=568.452 E(ANGL)=274.705 | | E(DIHE)=1124.765 E(IMPR)=74.805 E(VDW )=582.690 E(ELEC)=-22593.122 | | E(HARM)=84.210 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=25.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-19860.034 grad(E)=3.953 E(BOND)=589.091 E(ANGL)=277.749 | | E(DIHE)=1124.292 E(IMPR)=74.620 E(VDW )=580.447 E(ELEC)=-22623.284 | | E(HARM)=88.700 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=25.917 | | 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 784631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-19963.007 grad(E)=3.427 E(BOND)=511.395 E(ANGL)=287.211 | | E(DIHE)=1121.606 E(IMPR)=74.505 E(VDW )=569.066 E(ELEC)=-22670.875 | | E(HARM)=113.287 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=26.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19964.029 grad(E)=3.781 E(BOND)=509.606 E(ANGL)=290.553 | | E(DIHE)=1121.354 E(IMPR)=74.713 E(VDW )=568.113 E(ELEC)=-22676.102 | | E(HARM)=116.353 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=27.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-20043.463 grad(E)=3.671 E(BOND)=393.722 E(ANGL)=299.240 | | E(DIHE)=1119.657 E(IMPR)=77.981 E(VDW )=558.060 E(ELEC)=-22673.015 | | E(HARM)=148.123 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=29.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-20045.561 grad(E)=3.133 E(BOND)=399.978 E(ANGL)=295.954 | | E(DIHE)=1119.848 E(IMPR)=77.313 E(VDW )=559.120 E(ELEC)=-22673.422 | | E(HARM)=143.335 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=29.127 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-20102.537 grad(E)=3.046 E(BOND)=359.279 E(ANGL)=313.125 | | E(DIHE)=1117.796 E(IMPR)=79.732 E(VDW )=556.176 E(ELEC)=-22724.424 | | E(HARM)=164.408 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=29.525 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20102.597 grad(E)=3.143 E(BOND)=359.277 E(ANGL)=314.018 | | E(DIHE)=1117.732 E(IMPR)=79.828 E(VDW )=556.116 E(ELEC)=-22726.127 | | E(HARM)=165.158 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=29.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20176.141 grad(E)=2.761 E(BOND)=346.354 E(ANGL)=313.663 | | E(DIHE)=1114.936 E(IMPR)=84.021 E(VDW )=552.106 E(ELEC)=-22807.697 | | E(HARM)=190.203 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=28.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-20182.757 grad(E)=3.649 E(BOND)=356.989 E(ANGL)=318.240 | | E(DIHE)=1113.905 E(IMPR)=85.929 E(VDW )=551.197 E(ELEC)=-22840.859 | | E(HARM)=201.315 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=27.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20263.148 grad(E)=3.495 E(BOND)=388.319 E(ANGL)=327.407 | | E(DIHE)=1111.441 E(IMPR)=93.225 E(VDW )=552.385 E(ELEC)=-23011.609 | | E(HARM)=244.105 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=25.832 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20263.150 grad(E)=3.480 E(BOND)=387.943 E(ANGL)=327.283 | | E(DIHE)=1111.450 E(IMPR)=93.189 E(VDW )=552.368 E(ELEC)=-23010.832 | | E(HARM)=243.895 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=25.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20329.533 grad(E)=3.244 E(BOND)=454.324 E(ANGL)=353.789 | | E(DIHE)=1108.423 E(IMPR)=99.142 E(VDW )=553.307 E(ELEC)=-23212.504 | | E(HARM)=285.644 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=23.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20329.935 grad(E)=3.017 E(BOND)=445.805 E(ANGL)=350.974 | | E(DIHE)=1108.623 E(IMPR)=98.677 E(VDW )=553.089 E(ELEC)=-23197.977 | | E(HARM)=282.452 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=24.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20381.751 grad(E)=2.696 E(BOND)=471.228 E(ANGL)=355.092 | | E(DIHE)=1106.452 E(IMPR)=102.510 E(VDW )=552.403 E(ELEC)=-23307.706 | | E(HARM)=312.132 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=23.042 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20381.904 grad(E)=2.834 E(BOND)=474.753 E(ANGL)=355.791 | | E(DIHE)=1106.334 E(IMPR)=102.751 E(VDW )=552.430 E(ELEC)=-23314.011 | | E(HARM)=313.923 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=22.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-20428.581 grad(E)=2.874 E(BOND)=477.255 E(ANGL)=358.497 | | E(DIHE)=1105.314 E(IMPR)=105.129 E(VDW )=556.411 E(ELEC)=-23397.991 | | E(HARM)=341.928 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=22.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20428.640 grad(E)=2.969 E(BOND)=478.581 E(ANGL)=358.857 | | E(DIHE)=1105.280 E(IMPR)=105.231 E(VDW )=556.592 E(ELEC)=-23401.086 | | E(HARM)=343.009 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20488.572 grad(E)=2.509 E(BOND)=455.633 E(ANGL)=363.600 | | E(DIHE)=1103.144 E(IMPR)=106.411 E(VDW )=559.435 E(ELEC)=-23475.268 | | E(HARM)=373.767 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=22.297 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20493.599 grad(E)=3.216 E(BOND)=458.442 E(ANGL)=369.748 | | E(DIHE)=1102.383 E(IMPR)=107.122 E(VDW )=561.107 E(ELEC)=-23504.022 | | E(HARM)=386.459 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=22.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20548.384 grad(E)=3.246 E(BOND)=407.618 E(ANGL)=374.768 | | E(DIHE)=1099.099 E(IMPR)=108.682 E(VDW )=563.276 E(ELEC)=-23562.191 | | E(HARM)=434.721 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=23.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20549.741 grad(E)=2.814 E(BOND)=408.364 E(ANGL)=372.393 | | E(DIHE)=1099.513 E(IMPR)=108.366 E(VDW )=562.711 E(ELEC)=-23554.309 | | E(HARM)=427.849 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=22.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20590.163 grad(E)=2.723 E(BOND)=391.488 E(ANGL)=382.350 | | E(DIHE)=1098.052 E(IMPR)=108.884 E(VDW )=567.124 E(ELEC)=-23622.715 | | E(HARM)=459.296 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=23.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20590.180 grad(E)=2.675 E(BOND)=391.175 E(ANGL)=382.030 | | E(DIHE)=1098.080 E(IMPR)=108.867 E(VDW )=567.017 E(ELEC)=-23621.327 | | E(HARM)=458.634 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=23.739 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20634.201 grad(E)=2.377 E(BOND)=403.030 E(ANGL)=382.835 | | E(DIHE)=1096.586 E(IMPR)=108.578 E(VDW )=568.899 E(ELEC)=-23705.656 | | E(HARM)=486.603 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=23.659 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20637.009 grad(E)=2.902 E(BOND)=415.157 E(ANGL)=385.023 | | E(DIHE)=1096.119 E(IMPR)=108.585 E(VDW )=569.822 E(ELEC)=-23733.084 | | E(HARM)=496.123 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=23.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22107 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21133.133 grad(E)=2.898 E(BOND)=415.157 E(ANGL)=385.023 | | E(DIHE)=1096.119 E(IMPR)=108.585 E(VDW )=569.822 E(ELEC)=-23733.084 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=23.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-21142.210 grad(E)=2.388 E(BOND)=408.162 E(ANGL)=378.783 | | E(DIHE)=1096.098 E(IMPR)=108.381 E(VDW )=570.063 E(ELEC)=-23728.788 | | E(HARM)=0.004 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=23.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-21160.178 grad(E)=1.877 E(BOND)=394.086 E(ANGL)=356.005 | | E(DIHE)=1096.016 E(IMPR)=107.515 E(VDW )=571.197 E(ELEC)=-23709.833 | | E(HARM)=0.109 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=23.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21177.716 grad(E)=1.353 E(BOND)=408.227 E(ANGL)=348.189 | | E(DIHE)=1095.872 E(IMPR)=106.433 E(VDW )=572.726 E(ELEC)=-23733.804 | | E(HARM)=0.224 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=23.315 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-21185.174 grad(E)=1.943 E(BOND)=435.930 E(ANGL)=340.984 | | E(DIHE)=1095.721 E(IMPR)=105.259 E(VDW )=574.701 E(ELEC)=-23762.681 | | E(HARM)=0.500 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=23.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21212.543 grad(E)=2.008 E(BOND)=486.702 E(ANGL)=334.456 | | E(DIHE)=1095.615 E(IMPR)=103.277 E(VDW )=579.500 E(ELEC)=-23838.770 | | E(HARM)=1.445 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=23.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21212.768 grad(E)=2.199 E(BOND)=493.421 E(ANGL)=334.394 | | E(DIHE)=1095.613 E(IMPR)=103.131 E(VDW )=580.015 E(ELEC)=-23846.345 | | E(HARM)=1.580 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=23.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-21244.700 grad(E)=1.866 E(BOND)=492.274 E(ANGL)=311.668 | | E(DIHE)=1095.282 E(IMPR)=101.421 E(VDW )=585.448 E(ELEC)=-23860.876 | | E(HARM)=3.564 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=23.567 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-21245.542 grad(E)=2.176 E(BOND)=494.992 E(ANGL)=309.071 | | E(DIHE)=1095.241 E(IMPR)=101.227 E(VDW )=586.590 E(ELEC)=-23863.677 | | E(HARM)=4.070 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=23.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21278.260 grad(E)=2.152 E(BOND)=479.118 E(ANGL)=310.883 | | E(DIHE)=1094.279 E(IMPR)=99.926 E(VDW )=593.514 E(ELEC)=-23890.324 | | E(HARM)=7.916 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=24.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21278.279 grad(E)=2.202 E(BOND)=479.252 E(ANGL)=311.097 | | E(DIHE)=1094.258 E(IMPR)=99.908 E(VDW )=593.696 E(ELEC)=-23890.971 | | E(HARM)=8.030 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=24.720 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21312.100 grad(E)=2.352 E(BOND)=443.487 E(ANGL)=319.592 | | E(DIHE)=1093.592 E(IMPR)=99.714 E(VDW )=601.818 E(ELEC)=-23911.774 | | E(HARM)=13.565 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=26.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-21312.135 grad(E)=2.428 E(BOND)=443.096 E(ANGL)=320.074 | | E(DIHE)=1093.572 E(IMPR)=99.718 E(VDW )=602.106 E(ELEC)=-23912.469 | | E(HARM)=13.780 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=26.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21353.544 grad(E)=2.207 E(BOND)=389.706 E(ANGL)=304.539 | | E(DIHE)=1092.720 E(IMPR)=99.773 E(VDW )=609.990 E(ELEC)=-23900.865 | | E(HARM)=21.401 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=27.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21355.719 grad(E)=2.755 E(BOND)=381.422 E(ANGL)=301.835 | | E(DIHE)=1092.495 E(IMPR)=99.857 E(VDW )=612.472 E(ELEC)=-23897.685 | | E(HARM)=24.029 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=27.426 | | 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 785167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21411.685 grad(E)=2.382 E(BOND)=369.858 E(ANGL)=306.901 | | E(DIHE)=1090.677 E(IMPR)=100.308 E(VDW )=624.201 E(ELEC)=-23971.372 | | E(HARM)=37.573 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=28.203 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21416.479 grad(E)=3.124 E(BOND)=376.506 E(ANGL)=312.912 | | E(DIHE)=1090.028 E(IMPR)=100.681 E(VDW )=629.271 E(ELEC)=-24000.715 | | E(HARM)=43.970 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=28.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21480.820 grad(E)=2.999 E(BOND)=408.972 E(ANGL)=321.715 | | E(DIHE)=1088.196 E(IMPR)=103.808 E(VDW )=646.227 E(ELEC)=-24152.656 | | E(HARM)=70.354 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=30.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21481.034 grad(E)=3.172 E(BOND)=413.552 E(ANGL)=322.982 | | E(DIHE)=1088.097 E(IMPR)=104.057 E(VDW )=647.381 E(ELEC)=-24162.081 | | E(HARM)=72.218 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21529.669 grad(E)=3.262 E(BOND)=475.900 E(ANGL)=314.339 | | E(DIHE)=1085.397 E(IMPR)=109.373 E(VDW )=664.021 E(ELEC)=-24319.450 | | E(HARM)=106.944 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=31.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-21532.783 grad(E)=2.572 E(BOND)=454.700 E(ANGL)=313.553 | | E(DIHE)=1085.902 E(IMPR)=108.142 E(VDW )=660.395 E(ELEC)=-24288.134 | | E(HARM)=99.433 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=31.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21572.668 grad(E)=2.125 E(BOND)=490.317 E(ANGL)=318.901 | | E(DIHE)=1084.305 E(IMPR)=110.281 E(VDW )=668.564 E(ELEC)=-24395.921 | | E(HARM)=118.091 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=30.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21574.391 grad(E)=2.544 E(BOND)=505.711 E(ANGL)=321.665 | | E(DIHE)=1083.910 E(IMPR)=110.924 E(VDW )=670.852 E(ELEC)=-24423.629 | | E(HARM)=123.212 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=30.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21613.482 grad(E)=2.685 E(BOND)=521.873 E(ANGL)=324.936 | | E(DIHE)=1082.369 E(IMPR)=113.190 E(VDW )=677.686 E(ELEC)=-24512.209 | | E(HARM)=147.091 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=29.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21613.496 grad(E)=2.638 E(BOND)=521.050 E(ANGL)=324.728 | | E(DIHE)=1082.396 E(IMPR)=113.139 E(VDW )=677.541 E(ELEC)=-24510.547 | | E(HARM)=146.616 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=29.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21652.774 grad(E)=2.440 E(BOND)=487.362 E(ANGL)=327.715 | | E(DIHE)=1080.290 E(IMPR)=115.411 E(VDW )=681.999 E(ELEC)=-24546.657 | | E(HARM)=170.529 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=27.114 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21652.774 grad(E)=2.443 E(BOND)=487.350 E(ANGL)=327.733 | | E(DIHE)=1080.287 E(IMPR)=115.415 E(VDW )=682.008 E(ELEC)=-24546.714 | | E(HARM)=170.569 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=27.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21682.159 grad(E)=2.400 E(BOND)=450.426 E(ANGL)=344.439 | | E(DIHE)=1078.623 E(IMPR)=116.168 E(VDW )=686.105 E(ELEC)=-24576.275 | | E(HARM)=189.660 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=25.532 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21682.474 grad(E)=2.193 E(BOND)=451.702 E(ANGL)=342.255 | | E(DIHE)=1078.774 E(IMPR)=116.069 E(VDW )=685.654 E(ELEC)=-24573.491 | | E(HARM)=187.796 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=25.659 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21710.334 grad(E)=1.908 E(BOND)=424.810 E(ANGL)=343.359 | | E(DIHE)=1078.223 E(IMPR)=115.250 E(VDW )=686.020 E(ELEC)=-24584.853 | | E(HARM)=199.875 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=24.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-21711.338 grad(E)=2.237 E(BOND)=422.560 E(ANGL)=344.551 | | E(DIHE)=1078.104 E(IMPR)=115.125 E(VDW )=686.226 E(ELEC)=-24587.483 | | E(HARM)=202.774 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=24.548 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21741.274 grad(E)=2.183 E(BOND)=414.507 E(ANGL)=333.681 | | E(DIHE)=1077.014 E(IMPR)=113.689 E(VDW )=683.953 E(ELEC)=-24606.478 | | E(HARM)=216.585 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=23.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21741.342 grad(E)=2.279 E(BOND)=415.132 E(ANGL)=333.390 | | E(DIHE)=1076.963 E(IMPR)=113.638 E(VDW )=683.871 E(ELEC)=-24607.433 | | E(HARM)=217.312 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=23.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21772.932 grad(E)=2.307 E(BOND)=442.677 E(ANGL)=330.902 | | E(DIHE)=1075.225 E(IMPR)=112.539 E(VDW )=683.698 E(ELEC)=-24675.332 | | E(HARM)=231.575 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=23.428 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21772.984 grad(E)=2.395 E(BOND)=444.698 E(ANGL)=331.063 | | E(DIHE)=1075.156 E(IMPR)=112.516 E(VDW )=683.721 E(ELEC)=-24678.190 | | E(HARM)=232.210 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=23.430 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-21805.884 grad(E)=1.971 E(BOND)=470.692 E(ANGL)=320.521 | | E(DIHE)=1074.320 E(IMPR)=112.545 E(VDW )=687.436 E(ELEC)=-24745.316 | | E(HARM)=247.052 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=24.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21805.933 grad(E)=2.040 E(BOND)=472.561 E(ANGL)=320.383 | | E(DIHE)=1074.291 E(IMPR)=112.570 E(VDW )=687.618 E(ELEC)=-24748.005 | | E(HARM)=247.685 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=24.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21823.254 grad(E)=2.183 E(BOND)=482.017 E(ANGL)=309.207 | | E(DIHE)=1073.909 E(IMPR)=113.933 E(VDW )=690.137 E(ELEC)=-24778.038 | | E(HARM)=257.688 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=25.675 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-21824.446 grad(E)=1.741 E(BOND)=476.608 E(ANGL)=310.648 | | E(DIHE)=1073.977 E(IMPR)=113.623 E(VDW )=689.555 E(ELEC)=-24771.955 | | E(HARM)=255.576 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=25.394 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21841.392 grad(E)=1.480 E(BOND)=479.325 E(ANGL)=312.874 | | E(DIHE)=1073.170 E(IMPR)=114.912 E(VDW )=687.239 E(ELEC)=-24796.314 | | E(HARM)=260.279 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=25.652 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7369 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7369 atoms have been selected out of 7369 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2953 atoms have been selected out of 7369 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98414 3.93602 -12.57009 velocity [A/ps] : 0.00471 -0.00352 0.01251 ang. mom. [amu A/ps] : 1052.50169 254786.80811 104568.74680 kin. ener. [Kcal/mol] : 0.08410 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98414 3.93602 -12.57009 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)=-19919.454 E(kin)=2182.217 temperature=99.348 | | Etotal =-22101.671 grad(E)=1.618 E(BOND)=479.325 E(ANGL)=312.874 | | E(DIHE)=1073.170 E(IMPR)=114.912 E(VDW )=687.239 E(ELEC)=-24796.314 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=25.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17887.193 E(kin)=1959.933 temperature=89.228 | | Etotal =-19847.126 grad(E)=16.060 E(BOND)=1152.626 E(ANGL)=835.919 | | E(DIHE)=1071.515 E(IMPR)=163.987 E(VDW )=648.643 E(ELEC)=-24454.228 | | E(HARM)=698.737 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=29.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18638.678 E(kin)=1868.570 temperature=85.069 | | Etotal =-20507.248 grad(E)=13.585 E(BOND)=906.480 E(ANGL)=678.221 | | E(DIHE)=1071.671 E(IMPR)=136.427 E(VDW )=737.522 E(ELEC)=-24618.347 | | E(HARM)=542.196 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=33.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=645.585 E(kin)=222.740 temperature=10.140 | | Etotal =520.002 grad(E)=2.292 E(BOND)=114.057 E(ANGL)=105.278 | | E(DIHE)=1.077 E(IMPR)=13.972 E(VDW )=55.789 E(ELEC)=141.533 | | E(HARM)=241.627 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=4.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18132.100 E(kin)=2247.456 temperature=102.318 | | Etotal =-20379.557 grad(E)=15.481 E(BOND)=902.310 E(ANGL)=788.077 | | E(DIHE)=1061.863 E(IMPR)=181.294 E(VDW )=797.979 E(ELEC)=-24784.052 | | E(HARM)=630.931 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=37.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17949.209 E(kin)=2246.794 temperature=102.288 | | Etotal =-20196.002 grad(E)=14.888 E(BOND)=963.584 E(ANGL)=756.610 | | E(DIHE)=1066.443 E(IMPR)=179.332 E(VDW )=719.566 E(ELEC)=-24627.258 | | E(HARM)=704.009 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=35.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.606 E(kin)=141.872 temperature=6.459 | | Etotal =170.896 grad(E)=1.275 E(BOND)=104.427 E(ANGL)=72.245 | | E(DIHE)=3.266 E(IMPR)=6.222 E(VDW )=44.848 E(ELEC)=119.669 | | E(HARM)=39.103 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=3.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18293.943 E(kin)=2057.682 temperature=93.678 | | Etotal =-20351.625 grad(E)=14.236 E(BOND)=935.032 E(ANGL)=717.415 | | E(DIHE)=1069.057 E(IMPR)=157.879 E(VDW )=728.544 E(ELEC)=-24622.803 | | E(HARM)=623.102 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=34.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=575.089 E(kin)=265.770 temperature=12.099 | | Etotal =417.160 grad(E)=1.966 E(BOND)=113.014 E(ANGL)=98.426 | | E(DIHE)=3.571 E(IMPR)=24.024 E(VDW )=51.405 E(ELEC)=131.133 | | E(HARM)=191.056 E(CDIH)=1.434 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 | ------------------------------------------------------------------------------- NBONDS: found 786825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18157.167 E(kin)=2272.737 temperature=103.469 | | Etotal =-20429.904 grad(E)=13.909 E(BOND)=937.590 E(ANGL)=700.044 | | E(DIHE)=1073.567 E(IMPR)=175.723 E(VDW )=667.709 E(ELEC)=-24680.858 | | E(HARM)=652.081 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=39.395 | | 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)=-18164.871 E(kin)=2201.387 temperature=100.221 | | Etotal =-20366.258 grad(E)=14.485 E(BOND)=942.964 E(ANGL)=727.398 | | E(DIHE)=1066.085 E(IMPR)=176.679 E(VDW )=744.285 E(ELEC)=-24693.292 | | E(HARM)=630.360 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=33.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.882 E(kin)=114.869 temperature=5.230 | | Etotal =109.822 grad(E)=1.101 E(BOND)=74.137 E(ANGL)=46.663 | | E(DIHE)=3.029 E(IMPR)=1.883 E(VDW )=40.547 E(ELEC)=39.783 | | E(HARM)=14.179 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=3.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18250.919 E(kin)=2105.583 temperature=95.859 | | Etotal =-20356.503 grad(E)=14.319 E(BOND)=937.676 E(ANGL)=720.743 | | E(DIHE)=1068.066 E(IMPR)=164.146 E(VDW )=733.791 E(ELEC)=-24646.299 | | E(HARM)=625.522 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=34.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=473.596 E(kin)=236.805 temperature=10.781 | | Etotal =346.530 grad(E)=1.730 E(BOND)=101.788 E(ANGL)=84.890 | | E(DIHE)=3.677 E(IMPR)=21.552 E(VDW )=48.629 E(ELEC)=114.437 | | E(HARM)=156.248 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18258.684 E(kin)=2109.108 temperature=96.019 | | Etotal =-20367.792 grad(E)=14.743 E(BOND)=1015.663 E(ANGL)=721.524 | | E(DIHE)=1079.015 E(IMPR)=183.217 E(VDW )=743.062 E(ELEC)=-24788.145 | | E(HARM)=633.350 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=39.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18219.611 E(kin)=2211.314 temperature=100.673 | | Etotal =-20430.925 grad(E)=14.408 E(BOND)=929.208 E(ANGL)=715.077 | | E(DIHE)=1079.240 E(IMPR)=179.741 E(VDW )=708.781 E(ELEC)=-24726.033 | | E(HARM)=641.610 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=36.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.766 E(kin)=82.740 temperature=3.767 | | Etotal =78.861 grad(E)=0.591 E(BOND)=72.618 E(ANGL)=32.511 | | E(DIHE)=1.700 E(IMPR)=2.404 E(VDW )=33.261 E(ELEC)=46.657 | | E(HARM)=8.847 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=2.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18243.092 E(kin)=2132.016 temperature=97.062 | | Etotal =-20375.108 grad(E)=14.341 E(BOND)=935.559 E(ANGL)=719.326 | | E(DIHE)=1070.860 E(IMPR)=168.044 E(VDW )=727.539 E(ELEC)=-24666.232 | | E(HARM)=629.544 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=34.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=410.622 E(kin)=214.161 temperature=9.750 | | Etotal =304.393 grad(E)=1.528 E(BOND)=95.407 E(ANGL)=75.333 | | E(DIHE)=5.854 E(IMPR)=19.885 E(VDW )=46.556 E(ELEC)=107.508 | | E(HARM)=135.567 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=4.026 | | E(COUP)=0.000 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] : 29.98526 3.93299 -12.56953 velocity [A/ps] : 0.00947 -0.00450 0.01754 ang. mom. [amu A/ps] :-215632.96918-177113.60165 -55368.18699 kin. ener. [Kcal/mol] : 0.18392 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: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2953 atoms have been selected out of 7369 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98526 3.93299 -12.56953 velocity [A/ps] : 0.01335 0.00161 -0.00353 ang. mom. [amu A/ps] : 135615.91480-147878.85889-173087.88145 kin. ener. [Kcal/mol] : 0.08512 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98526 3.93299 -12.56953 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)=-16516.702 E(kin)=4484.440 temperature=204.159 | | Etotal =-21001.142 grad(E)=14.450 E(BOND)=1015.663 E(ANGL)=721.524 | | E(DIHE)=1079.015 E(IMPR)=183.217 E(VDW )=743.062 E(ELEC)=-24788.145 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=39.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13652.548 E(kin)=4151.499 temperature=189.002 | | Etotal =-17804.047 grad(E)=23.913 E(BOND)=1905.530 E(ANGL)=1369.347 | | E(DIHE)=1071.326 E(IMPR)=199.207 E(VDW )=581.757 E(ELEC)=-24241.756 | | E(HARM)=1260.670 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=43.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14777.230 E(kin)=3925.291 temperature=178.703 | | Etotal =-18702.521 grad(E)=21.629 E(BOND)=1578.457 E(ANGL)=1176.665 | | E(DIHE)=1079.376 E(IMPR)=188.978 E(VDW )=750.902 E(ELEC)=-24540.037 | | E(HARM)=1002.652 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=50.966 | | 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)=931.737 E(kin)=280.070 temperature=12.750 | | Etotal =780.726 grad(E)=1.920 E(BOND)=158.924 E(ANGL)=144.557 | | E(DIHE)=2.665 E(IMPR)=10.219 E(VDW )=107.559 E(ELEC)=198.260 | | E(HARM)=431.642 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13775.670 E(kin)=4448.225 temperature=202.510 | | Etotal =-18223.895 grad(E)=23.669 E(BOND)=1667.062 E(ANGL)=1335.066 | | E(DIHE)=1084.356 E(IMPR)=193.908 E(VDW )=859.582 E(ELEC)=-24537.934 | | E(HARM)=1120.092 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=44.753 | | 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)=-13676.565 E(kin)=4422.461 temperature=201.337 | | Etotal =-18099.026 grad(E)=23.147 E(BOND)=1725.186 E(ANGL)=1298.304 | | E(DIHE)=1077.045 E(IMPR)=197.271 E(VDW )=774.498 E(ELEC)=-24410.355 | | E(HARM)=1183.599 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=44.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.561 E(kin)=136.215 temperature=6.201 | | Etotal =142.314 grad(E)=0.888 E(BOND)=95.206 E(ANGL)=79.501 | | E(DIHE)=5.461 E(IMPR)=1.436 E(VDW )=83.519 E(ELEC)=103.232 | | E(HARM)=27.932 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=1.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14226.897 E(kin)=4173.876 temperature=190.020 | | Etotal =-18400.773 grad(E)=22.388 E(BOND)=1651.821 E(ANGL)=1237.485 | | E(DIHE)=1078.210 E(IMPR)=193.125 E(VDW )=762.700 E(ELEC)=-24475.196 | | E(HARM)=1093.125 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=47.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=858.975 E(kin)=332.101 temperature=15.119 | | Etotal =637.138 grad(E)=1.677 E(BOND)=150.143 E(ANGL)=131.558 | | E(DIHE)=4.452 E(IMPR)=8.393 E(VDW )=97.012 E(ELEC)=170.840 | | E(HARM)=318.956 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=4.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13767.518 E(kin)=4357.491 temperature=198.380 | | Etotal =-18125.008 grad(E)=22.910 E(BOND)=1758.517 E(ANGL)=1279.832 | | E(DIHE)=1085.440 E(IMPR)=189.503 E(VDW )=755.096 E(ELEC)=-24436.936 | | E(HARM)=1186.062 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=46.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13799.144 E(kin)=4388.012 temperature=199.769 | | Etotal =-18187.156 grad(E)=22.940 E(BOND)=1703.420 E(ANGL)=1269.791 | | E(DIHE)=1083.274 E(IMPR)=187.563 E(VDW )=778.307 E(ELEC)=-24395.794 | | E(HARM)=1128.717 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=47.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.573 E(kin)=112.315 temperature=5.113 | | Etotal =110.607 grad(E)=0.772 E(BOND)=77.603 E(ANGL)=60.108 | | E(DIHE)=1.093 E(IMPR)=2.319 E(VDW )=51.107 E(ELEC)=51.466 | | E(HARM)=37.867 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=3.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14084.313 E(kin)=4245.255 temperature=193.270 | | Etotal =-18329.568 grad(E)=22.572 E(BOND)=1669.021 E(ANGL)=1248.253 | | E(DIHE)=1079.898 E(IMPR)=191.271 E(VDW )=767.903 E(ELEC)=-24448.728 | | E(HARM)=1104.989 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=47.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=729.833 E(kin)=296.517 temperature=13.499 | | Etotal =533.712 grad(E)=1.464 E(BOND)=132.769 E(ANGL)=113.906 | | E(DIHE)=4.394 E(IMPR)=7.458 E(VDW )=84.847 E(ELEC)=147.450 | | E(HARM)=261.881 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=4.076 | | 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 787557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13889.333 E(kin)=4571.860 temperature=208.139 | | Etotal =-18461.192 grad(E)=21.923 E(BOND)=1581.842 E(ANGL)=1174.198 | | E(DIHE)=1073.644 E(IMPR)=184.501 E(VDW )=848.422 E(ELEC)=-24487.138 | | E(HARM)=1101.253 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=49.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13809.215 E(kin)=4418.976 temperature=201.179 | | Etotal =-18228.191 grad(E)=22.904 E(BOND)=1703.002 E(ANGL)=1269.254 | | E(DIHE)=1082.160 E(IMPR)=185.049 E(VDW )=785.563 E(ELEC)=-24469.911 | | E(HARM)=1156.350 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=50.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.584 E(kin)=90.689 temperature=4.129 | | Etotal =97.045 grad(E)=0.551 E(BOND)=74.468 E(ANGL)=45.022 | | E(DIHE)=2.969 E(IMPR)=4.360 E(VDW )=43.713 E(ELEC)=50.822 | | E(HARM)=23.187 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14015.538 E(kin)=4288.685 temperature=195.247 | | Etotal =-18304.223 grad(E)=22.655 E(BOND)=1677.516 E(ANGL)=1253.504 | | E(DIHE)=1080.464 E(IMPR)=189.715 E(VDW )=772.318 E(ELEC)=-24454.024 | | E(HARM)=1117.829 E(CDIH)=10.157 E(NCS )=0.000 E(NOE )=48.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=643.387 E(kin)=271.397 temperature=12.356 | | Etotal =466.816 grad(E)=1.305 E(BOND)=121.752 E(ANGL)=101.590 | | E(DIHE)=4.201 E(IMPR)=7.330 E(VDW )=77.042 E(ELEC)=130.522 | | E(HARM)=228.178 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=4.551 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98508 3.93339 -12.56700 velocity [A/ps] : -0.01856 -0.02112 0.02176 ang. mom. [amu A/ps] : -77689.64384 252738.78107 52411.55492 kin. ener. [Kcal/mol] : 0.55662 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: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2953 atoms have been selected out of 7369 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98508 3.93339 -12.56700 velocity [A/ps] : 0.00628 0.01355 -0.01459 ang. mom. [amu A/ps] : 114355.54800-103504.84777-464881.59922 kin. ener. [Kcal/mol] : 0.19189 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98508 3.93339 -12.56700 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)=-13008.327 E(kin)=6554.119 temperature=298.384 | | Etotal =-19562.446 grad(E)=21.474 E(BOND)=1581.842 E(ANGL)=1174.198 | | E(DIHE)=1073.644 E(IMPR)=184.501 E(VDW )=848.422 E(ELEC)=-24487.138 | | E(HARM)=0.000 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=49.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9256.627 E(kin)=6334.633 temperature=288.391 | | Etotal =-15591.260 grad(E)=29.507 E(BOND)=2578.147 E(ANGL)=1857.476 | | E(DIHE)=1088.478 E(IMPR)=224.097 E(VDW )=666.339 E(ELEC)=-23864.598 | | E(HARM)=1791.379 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=52.812 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10748.125 E(kin)=5975.805 temperature=272.055 | | Etotal =-16723.929 grad(E)=27.416 E(BOND)=2256.181 E(ANGL)=1689.977 | | E(DIHE)=1083.333 E(IMPR)=203.632 E(VDW )=810.554 E(ELEC)=-24236.116 | | E(HARM)=1400.105 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=56.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1233.091 E(kin)=329.968 temperature=15.022 | | Etotal =1038.011 grad(E)=1.721 E(BOND)=190.758 E(ANGL)=161.859 | | E(DIHE)=4.727 E(IMPR)=11.463 E(VDW )=112.388 E(ELEC)=244.626 | | E(HARM)=598.654 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=3.647 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9366.488 E(kin)=6663.778 temperature=303.376 | | Etotal =-16030.265 grad(E)=29.560 E(BOND)=2370.428 E(ANGL)=1902.022 | | E(DIHE)=1075.143 E(IMPR)=229.013 E(VDW )=961.820 E(ELEC)=-24237.320 | | E(HARM)=1582.235 E(CDIH)=19.270 E(NCS )=0.000 E(NOE )=67.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9231.164 E(kin)=6617.576 temperature=301.273 | | Etotal =-15848.740 grad(E)=29.156 E(BOND)=2471.980 E(ANGL)=1862.209 | | E(DIHE)=1084.538 E(IMPR)=230.027 E(VDW )=783.986 E(ELEC)=-24010.998 | | E(HARM)=1659.372 E(CDIH)=14.378 E(NCS )=0.000 E(NOE )=55.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.986 E(kin)=136.621 temperature=6.220 | | Etotal =154.017 grad(E)=0.794 E(BOND)=92.199 E(ANGL)=83.570 | | E(DIHE)=4.503 E(IMPR)=2.165 E(VDW )=104.522 E(ELEC)=125.610 | | E(HARM)=48.774 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9989.644 E(kin)=6296.690 temperature=286.664 | | Etotal =-16286.335 grad(E)=28.286 E(BOND)=2364.081 E(ANGL)=1776.093 | | E(DIHE)=1083.935 E(IMPR)=216.829 E(VDW )=797.270 E(ELEC)=-24123.557 | | E(HARM)=1529.738 E(CDIH)=13.200 E(NCS )=0.000 E(NOE )=56.076 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1156.222 E(kin)=408.337 temperature=18.590 | | Etotal =861.442 grad(E)=1.598 E(BOND)=184.626 E(ANGL)=154.943 | | E(DIHE)=4.656 E(IMPR)=15.564 E(VDW )=109.336 E(ELEC)=224.676 | | E(HARM)=444.058 E(CDIH)=3.835 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 788593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9321.228 E(kin)=6504.743 temperature=296.136 | | Etotal =-15825.972 grad(E)=29.127 E(BOND)=2482.792 E(ANGL)=1880.955 | | E(DIHE)=1077.482 E(IMPR)=203.595 E(VDW )=714.580 E(ELEC)=-23925.675 | | E(HARM)=1663.291 E(CDIH)=18.230 E(NCS )=0.000 E(NOE )=58.778 | | 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)=-9388.068 E(kin)=6576.328 temperature=299.395 | | Etotal =-15964.397 grad(E)=28.956 E(BOND)=2443.801 E(ANGL)=1835.982 | | E(DIHE)=1078.311 E(IMPR)=215.068 E(VDW )=860.108 E(ELEC)=-24058.531 | | E(HARM)=1587.438 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=58.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.341 E(kin)=113.313 temperature=5.159 | | Etotal =118.294 grad(E)=0.677 E(BOND)=84.970 E(ANGL)=65.811 | | E(DIHE)=3.320 E(IMPR)=9.817 E(VDW )=73.590 E(ELEC)=98.008 | | E(HARM)=40.505 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=8.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9789.119 E(kin)=6389.903 temperature=290.907 | | Etotal =-16179.022 grad(E)=28.509 E(BOND)=2390.654 E(ANGL)=1796.056 | | E(DIHE)=1082.060 E(IMPR)=216.242 E(VDW )=818.216 E(ELEC)=-24101.882 | | E(HARM)=1548.972 E(CDIH)=13.698 E(NCS )=0.000 E(NOE )=56.962 | | 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 150 steps ----------------------- | E(kin)+E(total)=985.851 E(kin)=364.440 temperature=16.592 | | Etotal =722.785 grad(E)=1.398 E(BOND)=162.922 E(ANGL)=135.076 | | E(DIHE)=5.015 E(IMPR)=13.939 E(VDW )=103.210 E(ELEC)=194.408 | | E(HARM)=364.342 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=5.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9395.012 E(kin)=6827.245 temperature=310.818 | | Etotal =-16222.257 grad(E)=27.881 E(BOND)=2342.418 E(ANGL)=1692.881 | | E(DIHE)=1073.820 E(IMPR)=190.169 E(VDW )=833.797 E(ELEC)=-23996.546 | | E(HARM)=1569.458 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=58.442 | | 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)=-9357.090 E(kin)=6609.251 temperature=300.894 | | Etotal =-15966.341 grad(E)=28.939 E(BOND)=2444.948 E(ANGL)=1835.727 | | E(DIHE)=1073.455 E(IMPR)=200.124 E(VDW )=775.746 E(ELEC)=-24005.718 | | E(HARM)=1636.493 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=59.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.553 E(kin)=98.284 temperature=4.474 | | Etotal =102.364 grad(E)=0.617 E(BOND)=72.492 E(ANGL)=58.484 | | E(DIHE)=2.287 E(IMPR)=4.324 E(VDW )=62.578 E(ELEC)=56.003 | | E(HARM)=35.072 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9681.112 E(kin)=6444.740 temperature=293.404 | | Etotal =-16125.852 grad(E)=28.617 E(BOND)=2404.228 E(ANGL)=1805.974 | | E(DIHE)=1079.909 E(IMPR)=212.213 E(VDW )=807.598 E(ELEC)=-24077.841 | | E(HARM)=1570.852 E(CDIH)=13.613 E(NCS )=0.000 E(NOE )=57.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=874.218 E(kin)=333.240 temperature=15.171 | | Etotal =634.756 grad(E)=1.263 E(BOND)=147.561 E(ANGL)=121.796 | | E(DIHE)=5.836 E(IMPR)=14.111 E(VDW )=96.470 E(ELEC)=175.681 | | E(HARM)=318.281 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98612 3.93585 -12.57242 velocity [A/ps] : -0.00091 0.02485 0.00105 ang. mom. [amu A/ps] : 247037.08645 299837.01956 -71813.09748 kin. ener. [Kcal/mol] : 0.27276 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: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2953 atoms have been selected out of 7369 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98612 3.93585 -12.57242 velocity [A/ps] : -0.02600 -0.01709 0.01569 ang. mom. [amu A/ps] : 122038.42761 803.32921-295098.26945 kin. ener. [Kcal/mol] : 0.53464 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98612 3.93585 -12.57242 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)=-9074.991 E(kin)=8716.724 temperature=396.839 | | Etotal =-17791.715 grad(E)=27.342 E(BOND)=2342.418 E(ANGL)=1692.881 | | E(DIHE)=1073.820 E(IMPR)=190.169 E(VDW )=833.797 E(ELEC)=-23996.546 | | E(HARM)=0.000 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=58.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4713.067 E(kin)=8570.275 temperature=390.171 | | Etotal =-13283.342 grad(E)=34.454 E(BOND)=3381.060 E(ANGL)=2403.768 | | E(DIHE)=1092.264 E(IMPR)=236.211 E(VDW )=602.341 E(ELEC)=-23388.924 | | E(HARM)=2313.860 E(CDIH)=16.658 E(NCS )=0.000 E(NOE )=59.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6483.416 E(kin)=8072.587 temperature=367.513 | | Etotal =-14556.003 grad(E)=32.667 E(BOND)=3012.325 E(ANGL)=2228.796 | | E(DIHE)=1083.387 E(IMPR)=218.578 E(VDW )=796.346 E(ELEC)=-23753.510 | | E(HARM)=1771.115 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=70.902 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1444.006 E(kin)=376.865 temperature=17.157 | | Etotal =1236.744 grad(E)=1.698 E(BOND)=234.376 E(ANGL)=187.710 | | E(DIHE)=3.864 E(IMPR)=18.068 E(VDW )=165.987 E(ELEC)=250.582 | | E(HARM)=768.948 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=9.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4862.975 E(kin)=8779.159 temperature=399.681 | | Etotal =-13642.134 grad(E)=35.028 E(BOND)=3297.766 E(ANGL)=2463.623 | | E(DIHE)=1097.516 E(IMPR)=241.449 E(VDW )=902.295 E(ELEC)=-23793.274 | | E(HARM)=2044.705 E(CDIH)=20.312 E(NCS )=0.000 E(NOE )=83.474 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4763.403 E(kin)=8818.230 temperature=401.460 | | Etotal =-13581.633 grad(E)=34.428 E(BOND)=3289.638 E(ANGL)=2426.988 | | E(DIHE)=1094.250 E(IMPR)=241.462 E(VDW )=750.563 E(ELEC)=-23590.196 | | E(HARM)=2116.661 E(CDIH)=19.382 E(NCS )=0.000 E(NOE )=69.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.390 E(kin)=122.627 temperature=5.583 | | Etotal =148.759 grad(E)=0.641 E(BOND)=92.784 E(ANGL)=86.592 | | E(DIHE)=2.700 E(IMPR)=9.429 E(VDW )=68.383 E(ELEC)=104.384 | | E(HARM)=60.088 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=8.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5623.410 E(kin)=8445.408 temperature=384.487 | | Etotal =-14068.818 grad(E)=33.547 E(BOND)=3150.981 E(ANGL)=2327.892 | | E(DIHE)=1088.818 E(IMPR)=230.020 E(VDW )=773.454 E(ELEC)=-23671.853 | | E(HARM)=1943.888 E(CDIH)=17.720 E(NCS )=0.000 E(NOE )=70.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1336.383 E(kin)=466.399 temperature=21.233 | | Etotal =1006.569 grad(E)=1.557 E(BOND)=225.823 E(ANGL)=176.597 | | E(DIHE)=6.373 E(IMPR)=18.401 E(VDW )=128.988 E(ELEC)=208.595 | | E(HARM)=572.098 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=8.760 | | 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 789086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4865.399 E(kin)=8736.151 temperature=397.723 | | Etotal =-13601.550 grad(E)=34.449 E(BOND)=3285.388 E(ANGL)=2378.519 | | E(DIHE)=1095.150 E(IMPR)=242.111 E(VDW )=760.065 E(ELEC)=-23459.726 | | E(HARM)=2014.060 E(CDIH)=16.744 E(NCS )=0.000 E(NOE )=66.141 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4940.453 E(kin)=8783.645 temperature=399.885 | | Etotal =-13724.098 grad(E)=34.243 E(BOND)=3250.759 E(ANGL)=2393.934 | | E(DIHE)=1090.602 E(IMPR)=240.491 E(VDW )=852.287 E(ELEC)=-23646.410 | | E(HARM)=2008.085 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=68.717 | | 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)=37.150 E(kin)=103.254 temperature=4.701 | | Etotal =108.971 grad(E)=0.540 E(BOND)=81.822 E(ANGL)=75.493 | | E(DIHE)=3.348 E(IMPR)=6.237 E(VDW )=56.528 E(ELEC)=87.394 | | E(HARM)=24.341 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5395.758 E(kin)=8558.154 temperature=389.619 | | Etotal =-13953.911 grad(E)=33.779 E(BOND)=3184.241 E(ANGL)=2349.906 | | E(DIHE)=1089.413 E(IMPR)=233.510 E(VDW )=799.732 E(ELEC)=-23663.372 | | E(HARM)=1965.287 E(CDIH)=17.625 E(NCS )=0.000 E(NOE )=69.746 | | 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)=1137.860 E(kin)=417.128 temperature=18.990 | | Etotal =840.131 grad(E)=1.349 E(BOND)=196.065 E(ANGL)=153.818 | | E(DIHE)=5.614 E(IMPR)=16.219 E(VDW )=116.354 E(ELEC)=178.038 | | E(HARM)=468.306 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=7.579 | | 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 788619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4924.654 E(kin)=9001.353 temperature=409.797 | | Etotal =-13926.007 grad(E)=33.226 E(BOND)=3136.235 E(ANGL)=2291.477 | | E(DIHE)=1100.171 E(IMPR)=231.032 E(VDW )=793.856 E(ELEC)=-23559.868 | | E(HARM)=1998.011 E(CDIH)=23.145 E(NCS )=0.000 E(NOE )=59.934 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4866.660 E(kin)=8802.203 temperature=400.730 | | Etotal =-13668.863 grad(E)=34.234 E(BOND)=3251.336 E(ANGL)=2390.660 | | E(DIHE)=1097.748 E(IMPR)=229.419 E(VDW )=731.773 E(ELEC)=-23531.379 | | E(HARM)=2065.157 E(CDIH)=19.207 E(NCS )=0.000 E(NOE )=77.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.529 E(kin)=80.873 temperature=3.682 | | Etotal =89.098 grad(E)=0.517 E(BOND)=73.577 E(ANGL)=72.898 | | E(DIHE)=5.991 E(IMPR)=4.564 E(VDW )=39.194 E(ELEC)=62.756 | | E(HARM)=45.930 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5263.483 E(kin)=8619.166 temperature=392.397 | | Etotal =-13882.649 grad(E)=33.893 E(BOND)=3201.015 E(ANGL)=2360.095 | | E(DIHE)=1091.497 E(IMPR)=232.487 E(VDW )=782.742 E(ELEC)=-23630.374 | | E(HARM)=1990.254 E(CDIH)=18.021 E(NCS )=0.000 E(NOE )=71.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1011.750 E(kin)=378.549 temperature=17.234 | | Etotal =739.313 grad(E)=1.213 E(BOND)=176.149 E(ANGL)=139.230 | | E(DIHE)=6.756 E(IMPR)=14.340 E(VDW )=106.788 E(ELEC)=167.405 | | E(HARM)=408.510 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=8.066 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98783 3.93600 -12.57369 velocity [A/ps] : 0.03913 0.02234 -0.00209 ang. mom. [amu A/ps] : -2259.88608 273992.57271 319432.48788 kin. ener. [Kcal/mol] : 0.89593 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: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2953 atoms have been selected out of 7369 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98783 3.93600 -12.57369 velocity [A/ps] : -0.01094 -0.01128 0.04826 ang. mom. [amu A/ps] : 165276.05421-342069.08864 72795.97999 kin. ener. [Kcal/mol] : 1.13423 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98783 3.93600 -12.57369 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)=-4841.043 E(kin)=11082.974 temperature=504.565 | | Etotal =-15924.017 grad(E)=32.716 E(BOND)=3136.235 E(ANGL)=2291.477 | | E(DIHE)=1100.171 E(IMPR)=231.032 E(VDW )=793.856 E(ELEC)=-23559.868 | | E(HARM)=0.000 E(CDIH)=23.145 E(NCS )=0.000 E(NOE )=59.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-62.790 E(kin)=10690.686 temperature=486.705 | | Etotal =-10753.476 grad(E)=39.155 E(BOND)=4185.108 E(ANGL)=3041.337 | | E(DIHE)=1113.807 E(IMPR)=265.855 E(VDW )=561.033 E(ELEC)=-22829.838 | | E(HARM)=2797.518 E(CDIH)=30.586 E(NCS )=0.000 E(NOE )=81.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.724 E(kin)=10193.368 temperature=464.064 | | Etotal =-12336.092 grad(E)=37.123 E(BOND)=3781.004 E(ANGL)=2796.062 | | E(DIHE)=1106.869 E(IMPR)=234.630 E(VDW )=726.780 E(ELEC)=-23213.276 | | E(HARM)=2122.299 E(CDIH)=26.278 E(NCS )=0.000 E(NOE )=83.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1625.370 E(kin)=383.998 temperature=17.482 | | Etotal =1468.282 grad(E)=1.578 E(BOND)=251.794 E(ANGL)=187.966 | | E(DIHE)=3.603 E(IMPR)=13.838 E(VDW )=136.398 E(ELEC)=290.170 | | E(HARM)=927.797 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=12.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-353.750 E(kin)=11021.810 temperature=501.780 | | Etotal =-11375.560 grad(E)=39.023 E(BOND)=4066.703 E(ANGL)=3050.979 | | E(DIHE)=1106.678 E(IMPR)=288.247 E(VDW )=785.979 E(ELEC)=-23272.063 | | E(HARM)=2486.493 E(CDIH)=18.898 E(NCS )=0.000 E(NOE )=92.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-96.362 E(kin)=11040.717 temperature=502.641 | | Etotal =-11137.078 grad(E)=39.001 E(BOND)=4103.119 E(ANGL)=3060.152 | | E(DIHE)=1107.540 E(IMPR)=280.065 E(VDW )=691.364 E(ELEC)=-23026.610 | | E(HARM)=2549.311 E(CDIH)=23.632 E(NCS )=0.000 E(NOE )=74.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.967 E(kin)=123.893 temperature=5.640 | | Etotal =199.160 grad(E)=0.441 E(BOND)=104.361 E(ANGL)=66.775 | | E(DIHE)=5.481 E(IMPR)=7.716 E(VDW )=81.618 E(ELEC)=130.845 | | E(HARM)=101.560 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=8.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1119.543 E(kin)=10617.042 temperature=483.353 | | Etotal =-11736.585 grad(E)=38.062 E(BOND)=3942.061 E(ANGL)=2928.107 | | E(DIHE)=1107.204 E(IMPR)=257.348 E(VDW )=709.072 E(ELEC)=-23119.943 | | E(HARM)=2335.805 E(CDIH)=24.955 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1541.428 E(kin)=510.786 temperature=23.254 | | Etotal =1207.132 grad(E)=1.491 E(BOND)=251.168 E(ANGL)=193.212 | | E(DIHE)=4.650 E(IMPR)=25.330 E(VDW )=113.783 E(ELEC)=243.661 | | E(HARM)=693.647 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=11.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-415.890 E(kin)=10954.126 temperature=498.699 | | Etotal =-11370.016 grad(E)=38.620 E(BOND)=4034.040 E(ANGL)=2936.345 | | E(DIHE)=1092.644 E(IMPR)=248.752 E(VDW )=753.072 E(ELEC)=-23024.824 | | E(HARM)=2480.534 E(CDIH)=25.400 E(NCS )=0.000 E(NOE )=84.020 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-440.036 E(kin)=10989.563 temperature=500.312 | | Etotal =-11429.598 grad(E)=38.676 E(BOND)=4028.772 E(ANGL)=2988.108 | | E(DIHE)=1097.002 E(IMPR)=266.579 E(VDW )=778.272 E(ELEC)=-23173.072 | | E(HARM)=2470.938 E(CDIH)=25.566 E(NCS )=0.000 E(NOE )=88.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.180 E(kin)=68.661 temperature=3.126 | | Etotal =71.688 grad(E)=0.283 E(BOND)=72.658 E(ANGL)=59.465 | | E(DIHE)=6.901 E(IMPR)=9.020 E(VDW )=32.252 E(ELEC)=89.834 | | E(HARM)=13.432 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=4.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-893.040 E(kin)=10741.216 temperature=489.006 | | Etotal =-11634.256 grad(E)=38.267 E(BOND)=3970.965 E(ANGL)=2948.107 | | E(DIHE)=1103.803 E(IMPR)=260.425 E(VDW )=732.138 E(ELEC)=-23137.653 | | E(HARM)=2380.850 E(CDIH)=25.158 E(NCS )=0.000 E(NOE )=81.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1298.902 E(kin)=454.251 temperature=20.680 | | Etotal =997.046 grad(E)=1.262 E(BOND)=213.278 E(ANGL)=163.908 | | E(DIHE)=7.309 E(IMPR)=21.766 E(VDW )=100.209 E(ELEC)=207.118 | | E(HARM)=569.984 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=10.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-484.887 E(kin)=11039.514 temperature=502.586 | | Etotal =-11524.401 grad(E)=38.313 E(BOND)=4000.773 E(ANGL)=2962.920 | | E(DIHE)=1106.642 E(IMPR)=242.889 E(VDW )=710.790 E(ELEC)=-23016.558 | | E(HARM)=2371.952 E(CDIH)=24.901 E(NCS )=0.000 E(NOE )=71.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-436.069 E(kin)=10996.285 temperature=500.618 | | Etotal =-11432.354 grad(E)=38.617 E(BOND)=4024.328 E(ANGL)=2995.790 | | E(DIHE)=1094.251 E(IMPR)=242.035 E(VDW )=701.056 E(ELEC)=-23092.608 | | E(HARM)=2493.419 E(CDIH)=24.748 E(NCS )=0.000 E(NOE )=84.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.413 E(kin)=46.725 temperature=2.127 | | Etotal =59.834 grad(E)=0.196 E(BOND)=92.433 E(ANGL)=55.087 | | E(DIHE)=9.780 E(IMPR)=9.447 E(VDW )=28.922 E(ELEC)=68.894 | | E(HARM)=44.279 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=5.953 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-778.798 E(kin)=10804.983 temperature=491.909 | | Etotal =-11583.781 grad(E)=38.354 E(BOND)=3984.306 E(ANGL)=2960.028 | | E(DIHE)=1101.415 E(IMPR)=255.827 E(VDW )=724.368 E(ELEC)=-23126.392 | | E(HARM)=2408.992 E(CDIH)=25.056 E(NCS )=0.000 E(NOE )=82.620 | | 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)=1142.298 E(kin)=409.271 temperature=18.633 | | Etotal =868.397 grad(E)=1.108 E(BOND)=191.795 E(ANGL)=146.063 | | E(DIHE)=9.005 E(IMPR)=21.001 E(VDW )=89.004 E(ELEC)=183.685 | | E(HARM)=496.516 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=9.783 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.00243 0.01447 0.00271 ang. mom. [amu A/ps] : 125915.42392-279210.00454-478191.43016 kin. ener. [Kcal/mol] : 0.09803 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: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7369 SELRPN: 0 atoms have been selected out of 7369 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.03093 0.00539 0.03422 ang. mom. [amu A/ps] : 301097.36991 221333.55721 326600.61818 kin. ener. [Kcal/mol] : 0.94969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 20893 exclusions, 7575 interactions(1-4) and 13318 GB exclusions NBONDS: found 788364 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)=-708.483 E(kin)=10974.587 temperature=499.630 | | Etotal =-11683.070 grad(E)=37.939 E(BOND)=4000.773 E(ANGL)=2962.920 | | E(DIHE)=3319.925 E(IMPR)=242.889 E(VDW )=710.790 E(ELEC)=-23016.558 | | E(HARM)=0.000 E(CDIH)=24.901 E(NCS )=0.000 E(NOE )=71.290 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-476.940 E(kin)=11023.107 temperature=501.839 | | Etotal =-11500.047 grad(E)=37.756 E(BOND)=3861.326 E(ANGL)=3202.085 | | E(DIHE)=2918.061 E(IMPR)=311.091 E(VDW )=504.783 E(ELEC)=-22445.702 | | E(HARM)=0.000 E(CDIH)=24.853 E(NCS )=0.000 E(NOE )=123.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-564.012 E(kin)=10954.281 temperature=498.706 | | Etotal =-11518.293 grad(E)=37.619 E(BOND)=3859.559 E(ANGL)=3133.366 | | E(DIHE)=3076.654 E(IMPR)=276.243 E(VDW )=771.320 E(ELEC)=-22760.490 | | E(HARM)=0.000 E(CDIH)=25.485 E(NCS )=0.000 E(NOE )=99.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.515 E(kin)=128.126 temperature=5.833 | | Etotal =166.023 grad(E)=0.294 E(BOND)=87.667 E(ANGL)=69.710 | | E(DIHE)=109.032 E(IMPR)=27.420 E(VDW )=167.858 E(ELEC)=227.850 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=16.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-795.003 E(kin)=10984.569 temperature=500.085 | | Etotal =-11779.572 grad(E)=38.117 E(BOND)=3854.062 E(ANGL)=3347.282 | | E(DIHE)=2782.507 E(IMPR)=320.190 E(VDW )=384.936 E(ELEC)=-22609.022 | | E(HARM)=0.000 E(CDIH)=22.720 E(NCS )=0.000 E(NOE )=117.753 | | 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)=-596.177 E(kin)=11024.497 temperature=501.903 | | Etotal =-11620.674 grad(E)=37.564 E(BOND)=3836.551 E(ANGL)=3270.743 | | E(DIHE)=2833.649 E(IMPR)=326.795 E(VDW )=428.734 E(ELEC)=-22475.875 | | E(HARM)=0.000 E(CDIH)=30.388 E(NCS )=0.000 E(NOE )=128.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.147 E(kin)=114.699 temperature=5.222 | | Etotal =159.126 grad(E)=0.360 E(BOND)=90.465 E(ANGL)=63.304 | | E(DIHE)=42.146 E(IMPR)=13.370 E(VDW )=30.244 E(ELEC)=59.297 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=7.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-580.094 E(kin)=10989.389 temperature=500.304 | | Etotal =-11569.484 grad(E)=37.592 E(BOND)=3848.055 E(ANGL)=3202.054 | | E(DIHE)=2955.152 E(IMPR)=301.519 E(VDW )=600.027 E(ELEC)=-22618.182 | | E(HARM)=0.000 E(CDIH)=27.936 E(NCS )=0.000 E(NOE )=113.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.433 E(kin)=126.565 temperature=5.762 | | Etotal =170.478 grad(E)=0.330 E(BOND)=89.817 E(ANGL)=95.664 | | E(DIHE)=146.952 E(IMPR)=33.229 E(VDW )=209.492 E(ELEC)=219.014 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=19.493 | | 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 792439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1232.824 E(kin)=11052.464 temperature=503.176 | | Etotal =-12285.288 grad(E)=37.294 E(BOND)=3657.630 E(ANGL)=3347.448 | | E(DIHE)=2783.588 E(IMPR)=300.445 E(VDW )=483.352 E(ELEC)=-23010.333 | | E(HARM)=0.000 E(CDIH)=24.942 E(NCS )=0.000 E(NOE )=127.641 | | 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)=-1094.894 E(kin)=11037.437 temperature=502.492 | | Etotal =-12132.331 grad(E)=37.095 E(BOND)=3749.673 E(ANGL)=3232.405 | | E(DIHE)=2781.993 E(IMPR)=304.901 E(VDW )=410.502 E(ELEC)=-22773.800 | | E(HARM)=0.000 E(CDIH)=27.728 E(NCS )=0.000 E(NOE )=134.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.416 E(kin)=96.142 temperature=4.377 | | Etotal =121.292 grad(E)=0.434 E(BOND)=73.017 E(ANGL)=57.663 | | E(DIHE)=11.552 E(IMPR)=19.622 E(VDW )=44.325 E(ELEC)=109.706 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=17.125 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-751.694 E(kin)=11005.405 temperature=501.033 | | Etotal =-11757.100 grad(E)=37.426 E(BOND)=3815.261 E(ANGL)=3212.171 | | E(DIHE)=2897.432 E(IMPR)=302.646 E(VDW )=536.852 E(ELEC)=-22670.055 | | E(HARM)=0.000 E(CDIH)=27.867 E(NCS )=0.000 E(NOE )=120.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=268.746 E(kin)=119.471 temperature=5.439 | | Etotal =307.699 grad(E)=0.436 E(BOND)=96.468 E(ANGL)=86.105 | | E(DIHE)=145.273 E(IMPR)=29.445 E(VDW )=194.666 E(ELEC)=203.400 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=21.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1467.394 E(kin)=11084.102 temperature=504.616 | | Etotal =-12551.497 grad(E)=36.558 E(BOND)=3677.322 E(ANGL)=3237.987 | | E(DIHE)=2704.843 E(IMPR)=306.582 E(VDW )=502.031 E(ELEC)=-23117.578 | | E(HARM)=0.000 E(CDIH)=24.150 E(NCS )=0.000 E(NOE )=113.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1346.851 E(kin)=11010.489 temperature=501.265 | | Etotal =-12357.341 grad(E)=36.906 E(BOND)=3717.636 E(ANGL)=3270.262 | | E(DIHE)=2748.434 E(IMPR)=311.846 E(VDW )=472.995 E(ELEC)=-23023.032 | | E(HARM)=0.000 E(CDIH)=26.406 E(NCS )=0.000 E(NOE )=118.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.630 E(kin)=74.695 temperature=3.401 | | Etotal =92.488 grad(E)=0.336 E(BOND)=59.959 E(ANGL)=61.639 | | E(DIHE)=29.594 E(IMPR)=10.336 E(VDW )=33.027 E(ELEC)=48.412 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=8.686 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-900.484 E(kin)=11006.676 temperature=501.091 | | Etotal =-11907.160 grad(E)=37.296 E(BOND)=3790.855 E(ANGL)=3226.694 | | E(DIHE)=2860.183 E(IMPR)=304.946 E(VDW )=520.888 E(ELEC)=-22758.299 | | E(HARM)=0.000 E(CDIH)=27.502 E(NCS )=0.000 E(NOE )=120.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=347.935 E(kin)=110.021 temperature=5.009 | | Etotal =375.102 grad(E)=0.471 E(BOND)=98.312 E(ANGL)=84.517 | | E(DIHE)=142.161 E(IMPR)=26.322 E(VDW )=171.635 E(ELEC)=234.469 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=18.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1525.108 E(kin)=11043.343 temperature=502.760 | | Etotal =-12568.452 grad(E)=36.624 E(BOND)=3660.795 E(ANGL)=3278.936 | | E(DIHE)=2719.105 E(IMPR)=314.077 E(VDW )=562.404 E(ELEC)=-23241.210 | | E(HARM)=0.000 E(CDIH)=30.433 E(NCS )=0.000 E(NOE )=107.008 | | 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)=-1526.861 E(kin)=10989.625 temperature=500.315 | | Etotal =-12516.486 grad(E)=36.781 E(BOND)=3699.056 E(ANGL)=3262.936 | | E(DIHE)=2719.870 E(IMPR)=320.196 E(VDW )=483.154 E(ELEC)=-23156.984 | | E(HARM)=0.000 E(CDIH)=27.686 E(NCS )=0.000 E(NOE )=127.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.618 E(kin)=77.469 temperature=3.527 | | Etotal =80.481 grad(E)=0.408 E(BOND)=43.684 E(ANGL)=78.576 | | E(DIHE)=13.170 E(IMPR)=8.163 E(VDW )=45.808 E(ELEC)=52.092 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=9.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1025.759 E(kin)=11003.266 temperature=500.936 | | Etotal =-12029.025 grad(E)=37.193 E(BOND)=3772.495 E(ANGL)=3233.942 | | E(DIHE)=2832.120 E(IMPR)=307.996 E(VDW )=513.341 E(ELEC)=-22838.036 | | E(HARM)=0.000 E(CDIH)=27.538 E(NCS )=0.000 E(NOE )=121.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=399.719 E(kin)=104.549 temperature=4.760 | | Etotal =416.247 grad(E)=0.503 E(BOND)=97.274 E(ANGL)=84.614 | | E(DIHE)=139.113 E(IMPR)=24.593 E(VDW )=155.609 E(ELEC)=264.490 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=17.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2000.318 E(kin)=11049.695 temperature=503.050 | | Etotal =-13050.012 grad(E)=36.065 E(BOND)=3628.548 E(ANGL)=3155.011 | | E(DIHE)=2697.576 E(IMPR)=303.922 E(VDW )=510.602 E(ELEC)=-23477.204 | | E(HARM)=0.000 E(CDIH)=26.303 E(NCS )=0.000 E(NOE )=105.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1715.799 E(kin)=11039.353 temperature=502.579 | | Etotal =-12755.152 grad(E)=36.622 E(BOND)=3660.929 E(ANGL)=3267.764 | | E(DIHE)=2708.766 E(IMPR)=309.641 E(VDW )=516.429 E(ELEC)=-23367.903 | | E(HARM)=0.000 E(CDIH)=29.947 E(NCS )=0.000 E(NOE )=119.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.951 E(kin)=63.191 temperature=2.877 | | Etotal =185.018 grad(E)=0.301 E(BOND)=68.431 E(ANGL)=60.609 | | E(DIHE)=16.843 E(IMPR)=12.251 E(VDW )=42.770 E(ELEC)=57.372 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=7.687 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1140.766 E(kin)=11009.281 temperature=501.210 | | Etotal =-12150.046 grad(E)=37.098 E(BOND)=3753.901 E(ANGL)=3239.579 | | E(DIHE)=2811.561 E(IMPR)=308.270 E(VDW )=513.856 E(ELEC)=-22926.347 | | E(HARM)=0.000 E(CDIH)=27.940 E(NCS )=0.000 E(NOE )=121.194 | | 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 300 steps ----------------------- | E(kin)+E(total)=451.157 E(kin)=99.775 temperature=4.542 | | Etotal =472.568 grad(E)=0.521 E(BOND)=101.953 E(ANGL)=82.081 | | E(DIHE)=135.232 E(IMPR)=23.008 E(VDW )=143.125 E(ELEC)=312.792 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=16.408 | | 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 829543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 838022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2169.928 E(kin)=11036.676 temperature=502.457 | | Etotal =-13206.604 grad(E)=35.579 E(BOND)=3550.254 E(ANGL)=3163.524 | | E(DIHE)=2701.382 E(IMPR)=309.844 E(VDW )=576.451 E(ELEC)=-23676.431 | | E(HARM)=0.000 E(CDIH)=28.522 E(NCS )=0.000 E(NOE )=139.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2070.683 E(kin)=11002.032 temperature=500.880 | | Etotal =-13072.715 grad(E)=36.303 E(BOND)=3614.107 E(ANGL)=3188.977 | | E(DIHE)=2694.377 E(IMPR)=315.894 E(VDW )=613.086 E(ELEC)=-23645.082 | | E(HARM)=0.000 E(CDIH)=28.215 E(NCS )=0.000 E(NOE )=117.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.009 E(kin)=61.108 temperature=2.782 | | Etotal =74.781 grad(E)=0.343 E(BOND)=49.467 E(ANGL)=49.450 | | E(DIHE)=13.394 E(IMPR)=9.664 E(VDW )=32.303 E(ELEC)=39.607 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=14.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1273.611 E(kin)=11008.245 temperature=501.163 | | Etotal =-12281.856 grad(E)=36.984 E(BOND)=3733.930 E(ANGL)=3232.350 | | E(DIHE)=2794.820 E(IMPR)=309.359 E(VDW )=528.031 E(ELEC)=-23029.024 | | E(HARM)=0.000 E(CDIH)=27.979 E(NCS )=0.000 E(NOE )=120.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=529.722 E(kin)=95.252 temperature=4.336 | | Etotal =544.481 grad(E)=0.571 E(BOND)=107.944 E(ANGL)=80.236 | | E(DIHE)=131.842 E(IMPR)=21.776 E(VDW )=137.525 E(ELEC)=383.850 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=16.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 840902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 851980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2199.984 E(kin)=10993.806 temperature=500.505 | | Etotal =-13193.790 grad(E)=36.245 E(BOND)=3680.250 E(ANGL)=3208.193 | | E(DIHE)=2679.139 E(IMPR)=306.736 E(VDW )=571.928 E(ELEC)=-23795.457 | | E(HARM)=0.000 E(CDIH)=37.127 E(NCS )=0.000 E(NOE )=118.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.035 E(kin)=10988.730 temperature=500.274 | | Etotal =-13177.765 grad(E)=36.172 E(BOND)=3598.637 E(ANGL)=3249.009 | | E(DIHE)=2687.399 E(IMPR)=323.346 E(VDW )=596.733 E(ELEC)=-23781.641 | | E(HARM)=0.000 E(CDIH)=36.236 E(NCS )=0.000 E(NOE )=112.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.882 E(kin)=46.021 temperature=2.095 | | Etotal =50.962 grad(E)=0.257 E(BOND)=48.749 E(ANGL)=32.865 | | E(DIHE)=12.011 E(IMPR)=10.976 E(VDW )=41.628 E(ELEC)=59.197 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=9.036 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1388.039 E(kin)=11005.806 temperature=501.052 | | Etotal =-12393.845 grad(E)=36.883 E(BOND)=3717.019 E(ANGL)=3234.433 | | E(DIHE)=2781.393 E(IMPR)=311.108 E(VDW )=536.619 E(ELEC)=-23123.101 | | E(HARM)=0.000 E(CDIH)=29.011 E(NCS )=0.000 E(NOE )=119.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=580.733 E(kin)=90.803 temperature=4.134 | | Etotal =589.505 grad(E)=0.605 E(BOND)=111.779 E(ANGL)=76.147 | | E(DIHE)=128.412 E(IMPR)=21.246 E(VDW )=131.460 E(ELEC)=437.395 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=15.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 854547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 863708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2465.516 E(kin)=11075.712 temperature=504.234 | | Etotal =-13541.229 grad(E)=35.898 E(BOND)=3570.879 E(ANGL)=3154.950 | | E(DIHE)=2656.656 E(IMPR)=295.873 E(VDW )=666.136 E(ELEC)=-24015.365 | | E(HARM)=0.000 E(CDIH)=28.154 E(NCS )=0.000 E(NOE )=101.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.507 E(kin)=11018.115 temperature=501.612 | | Etotal =-13337.622 grad(E)=36.019 E(BOND)=3568.978 E(ANGL)=3226.510 | | E(DIHE)=2672.899 E(IMPR)=307.534 E(VDW )=667.050 E(ELEC)=-23908.711 | | E(HARM)=0.000 E(CDIH)=32.056 E(NCS )=0.000 E(NOE )=96.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.960 E(kin)=63.148 temperature=2.875 | | Etotal =87.031 grad(E)=0.170 E(BOND)=49.644 E(ANGL)=60.660 | | E(DIHE)=11.500 E(IMPR)=9.185 E(VDW )=48.303 E(ELEC)=52.018 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=7.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1491.535 E(kin)=11007.173 temperature=501.114 | | Etotal =-12498.709 grad(E)=36.787 E(BOND)=3700.570 E(ANGL)=3233.552 | | E(DIHE)=2769.338 E(IMPR)=310.711 E(VDW )=551.111 E(ELEC)=-23210.391 | | E(HARM)=0.000 E(CDIH)=29.350 E(NCS )=0.000 E(NOE )=117.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=621.114 E(kin)=88.244 temperature=4.017 | | Etotal =630.648 grad(E)=0.634 E(BOND)=116.382 E(ANGL)=74.627 | | E(DIHE)=125.836 E(IMPR)=20.295 E(VDW )=131.534 E(ELEC)=480.952 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=16.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 866699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2537.593 E(kin)=10965.655 temperature=499.224 | | Etotal =-13503.248 grad(E)=35.992 E(BOND)=3657.949 E(ANGL)=3189.552 | | E(DIHE)=2684.078 E(IMPR)=304.137 E(VDW )=581.955 E(ELEC)=-24072.132 | | E(HARM)=0.000 E(CDIH)=23.442 E(NCS )=0.000 E(NOE )=127.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2500.308 E(kin)=10988.969 temperature=500.285 | | Etotal =-13489.276 grad(E)=35.891 E(BOND)=3543.548 E(ANGL)=3180.230 | | E(DIHE)=2678.790 E(IMPR)=315.596 E(VDW )=631.761 E(ELEC)=-23982.147 | | E(HARM)=0.000 E(CDIH)=33.323 E(NCS )=0.000 E(NOE )=109.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.270 E(kin)=62.117 temperature=2.828 | | Etotal =66.939 grad(E)=0.195 E(BOND)=51.997 E(ANGL)=43.327 | | E(DIHE)=15.788 E(IMPR)=9.668 E(VDW )=35.272 E(ELEC)=57.139 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=9.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1592.413 E(kin)=11005.353 temperature=501.031 | | Etotal =-12597.766 grad(E)=36.697 E(BOND)=3684.867 E(ANGL)=3228.220 | | E(DIHE)=2760.283 E(IMPR)=311.199 E(VDW )=559.176 E(ELEC)=-23287.567 | | E(HARM)=0.000 E(CDIH)=29.747 E(NCS )=0.000 E(NOE )=116.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=662.496 E(kin)=86.163 temperature=3.923 | | Etotal =668.359 grad(E)=0.662 E(BOND)=121.160 E(ANGL)=73.864 | | E(DIHE)=122.532 E(IMPR)=19.550 E(VDW )=127.596 E(ELEC)=511.971 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=16.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 881002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2672.638 E(kin)=11036.463 temperature=502.447 | | Etotal =-13709.101 grad(E)=35.366 E(BOND)=3474.625 E(ANGL)=3161.289 | | E(DIHE)=2718.873 E(IMPR)=322.450 E(VDW )=601.574 E(ELEC)=-24103.929 | | E(HARM)=0.000 E(CDIH)=19.100 E(NCS )=0.000 E(NOE )=96.918 | | 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)=-2602.317 E(kin)=10998.143 temperature=500.703 | | Etotal =-13600.460 grad(E)=35.815 E(BOND)=3547.127 E(ANGL)=3167.019 | | E(DIHE)=2709.153 E(IMPR)=321.679 E(VDW )=599.498 E(ELEC)=-24071.677 | | E(HARM)=0.000 E(CDIH)=22.990 E(NCS )=0.000 E(NOE )=103.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.415 E(kin)=70.516 temperature=3.210 | | Etotal =78.060 grad(E)=0.268 E(BOND)=55.402 E(ANGL)=35.211 | | E(DIHE)=11.802 E(IMPR)=7.996 E(VDW )=31.821 E(ELEC)=48.772 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=11.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1684.222 E(kin)=11004.697 temperature=501.001 | | Etotal =-12688.920 grad(E)=36.617 E(BOND)=3672.346 E(ANGL)=3222.657 | | E(DIHE)=2755.635 E(IMPR)=312.152 E(VDW )=562.842 E(ELEC)=-23358.849 | | E(HARM)=0.000 E(CDIH)=29.133 E(NCS )=0.000 E(NOE )=115.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=695.303 E(kin)=84.885 temperature=3.864 | | Etotal =699.813 grad(E)=0.685 E(BOND)=123.256 E(ANGL)=73.363 | | E(DIHE)=117.804 E(IMPR)=19.035 E(VDW )=122.585 E(ELEC)=537.880 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=16.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 891263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2635.680 E(kin)=10812.785 temperature=492.264 | | Etotal =-13448.465 grad(E)=36.199 E(BOND)=3556.134 E(ANGL)=3174.999 | | E(DIHE)=2712.116 E(IMPR)=336.485 E(VDW )=649.627 E(ELEC)=-24017.328 | | E(HARM)=0.000 E(CDIH)=28.512 E(NCS )=0.000 E(NOE )=110.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2662.615 E(kin)=10974.709 temperature=499.636 | | Etotal =-13637.324 grad(E)=35.857 E(BOND)=3537.506 E(ANGL)=3193.473 | | E(DIHE)=2693.299 E(IMPR)=330.385 E(VDW )=548.434 E(ELEC)=-24069.153 | | E(HARM)=0.000 E(CDIH)=25.419 E(NCS )=0.000 E(NOE )=103.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.295 E(kin)=63.644 temperature=2.897 | | Etotal =65.761 grad(E)=0.212 E(BOND)=64.805 E(ANGL)=47.607 | | E(DIHE)=9.525 E(IMPR)=5.509 E(VDW )=39.533 E(ELEC)=38.016 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=8.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1765.755 E(kin)=11002.198 temperature=500.887 | | Etotal =-12767.953 grad(E)=36.554 E(BOND)=3661.109 E(ANGL)=3220.225 | | E(DIHE)=2750.440 E(IMPR)=313.671 E(VDW )=561.641 E(ELEC)=-23418.041 | | E(HARM)=0.000 E(CDIH)=28.823 E(NCS )=0.000 E(NOE )=114.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=718.542 E(kin)=83.733 temperature=3.812 | | Etotal =719.720 grad(E)=0.691 E(BOND)=125.160 E(ANGL)=72.025 | | E(DIHE)=114.131 E(IMPR)=18.975 E(VDW )=117.987 E(ELEC)=551.240 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=16.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 903147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2478.874 E(kin)=11018.348 temperature=501.623 | | Etotal =-13497.222 grad(E)=36.037 E(BOND)=3456.099 E(ANGL)=3288.479 | | E(DIHE)=2722.956 E(IMPR)=361.052 E(VDW )=445.584 E(ELEC)=-23917.605 | | E(HARM)=0.000 E(CDIH)=25.192 E(NCS )=0.000 E(NOE )=121.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2505.666 E(kin)=10969.418 temperature=499.395 | | Etotal =-13475.084 grad(E)=35.999 E(BOND)=3555.928 E(ANGL)=3205.047 | | E(DIHE)=2711.684 E(IMPR)=350.964 E(VDW )=512.566 E(ELEC)=-23948.902 | | E(HARM)=0.000 E(CDIH)=26.304 E(NCS )=0.000 E(NOE )=111.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.097 E(kin)=70.679 temperature=3.218 | | Etotal =67.899 grad(E)=0.265 E(BOND)=49.054 E(ANGL)=51.918 | | E(DIHE)=10.201 E(IMPR)=6.825 E(VDW )=64.780 E(ELEC)=59.114 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=8.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1822.671 E(kin)=10999.677 temperature=500.773 | | Etotal =-12822.348 grad(E)=36.511 E(BOND)=3653.018 E(ANGL)=3219.057 | | E(DIHE)=2747.459 E(IMPR)=316.540 E(VDW )=557.866 E(ELEC)=-23458.877 | | E(HARM)=0.000 E(CDIH)=28.629 E(NCS )=0.000 E(NOE )=113.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=718.033 E(kin)=83.262 temperature=3.791 | | Etotal =716.946 grad(E)=0.685 E(BOND)=124.220 E(ANGL)=70.797 | | E(DIHE)=110.175 E(IMPR)=20.849 E(VDW )=115.516 E(ELEC)=548.426 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=15.760 | | 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 913017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2646.014 E(kin)=10927.405 temperature=497.482 | | Etotal =-13573.419 grad(E)=36.089 E(BOND)=3555.147 E(ANGL)=3261.321 | | E(DIHE)=2680.493 E(IMPR)=340.515 E(VDW )=404.941 E(ELEC)=-23968.878 | | E(HARM)=0.000 E(CDIH)=38.012 E(NCS )=0.000 E(NOE )=115.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2570.365 E(kin)=11001.862 temperature=500.872 | | Etotal =-13572.227 grad(E)=35.949 E(BOND)=3544.193 E(ANGL)=3225.651 | | E(DIHE)=2700.388 E(IMPR)=341.164 E(VDW )=365.087 E(ELEC)=-23887.938 | | E(HARM)=0.000 E(CDIH)=28.214 E(NCS )=0.000 E(NOE )=111.014 | | 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)=52.086 E(kin)=62.003 temperature=2.823 | | Etotal =79.448 grad(E)=0.346 E(BOND)=46.812 E(ANGL)=39.492 | | E(DIHE)=16.334 E(IMPR)=11.282 E(VDW )=37.208 E(ELEC)=39.679 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=6.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1876.078 E(kin)=10999.833 temperature=500.780 | | Etotal =-12875.911 grad(E)=36.471 E(BOND)=3645.245 E(ANGL)=3219.528 | | E(DIHE)=2744.097 E(IMPR)=318.299 E(VDW )=544.096 E(ELEC)=-23489.524 | | E(HARM)=0.000 E(CDIH)=28.600 E(NCS )=0.000 E(NOE )=113.749 | | 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 700 steps ----------------------- | E(kin)+E(total)=718.344 E(kin)=81.928 temperature=3.730 | | Etotal =717.665 grad(E)=0.682 E(BOND)=123.574 E(ANGL)=69.054 | | E(DIHE)=106.946 E(IMPR)=21.283 E(VDW )=122.289 E(ELEC)=540.009 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=15.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 923798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2801.132 E(kin)=10974.192 temperature=499.612 | | Etotal =-13775.323 grad(E)=36.031 E(BOND)=3507.810 E(ANGL)=3212.783 | | E(DIHE)=2664.351 E(IMPR)=317.461 E(VDW )=457.508 E(ELEC)=-24066.535 | | E(HARM)=0.000 E(CDIH)=32.249 E(NCS )=0.000 E(NOE )=99.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2720.275 E(kin)=11003.823 temperature=500.961 | | Etotal =-13724.098 grad(E)=35.826 E(BOND)=3522.108 E(ANGL)=3200.871 | | E(DIHE)=2686.561 E(IMPR)=320.492 E(VDW )=371.884 E(ELEC)=-23958.193 | | E(HARM)=0.000 E(CDIH)=26.683 E(NCS )=0.000 E(NOE )=105.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.236 E(kin)=57.336 temperature=2.610 | | Etotal =76.316 grad(E)=0.309 E(BOND)=41.502 E(ANGL)=37.392 | | E(DIHE)=6.495 E(IMPR)=11.504 E(VDW )=67.420 E(ELEC)=74.067 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=10.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1932.358 E(kin)=11000.099 temperature=500.792 | | Etotal =-12932.457 grad(E)=36.428 E(BOND)=3637.036 E(ANGL)=3218.284 | | E(DIHE)=2740.261 E(IMPR)=318.445 E(VDW )=532.616 E(ELEC)=-23520.769 | | E(HARM)=0.000 E(CDIH)=28.472 E(NCS )=0.000 E(NOE )=113.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=725.339 E(kin)=80.529 temperature=3.666 | | Etotal =725.162 grad(E)=0.683 E(BOND)=123.736 E(ANGL)=67.568 | | E(DIHE)=104.325 E(IMPR)=20.782 E(VDW )=126.909 E(ELEC)=534.979 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=15.181 | | 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 933033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2872.195 E(kin)=11072.549 temperature=504.090 | | Etotal =-13944.745 grad(E)=35.366 E(BOND)=3473.638 E(ANGL)=3210.503 | | E(DIHE)=2656.914 E(IMPR)=341.365 E(VDW )=500.832 E(ELEC)=-24274.898 | | E(HARM)=0.000 E(CDIH)=35.109 E(NCS )=0.000 E(NOE )=111.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2871.579 E(kin)=10990.604 temperature=500.359 | | Etotal =-13862.184 grad(E)=35.741 E(BOND)=3508.828 E(ANGL)=3185.541 | | E(DIHE)=2665.725 E(IMPR)=321.402 E(VDW )=418.304 E(ELEC)=-24097.542 | | E(HARM)=0.000 E(CDIH)=27.163 E(NCS )=0.000 E(NOE )=108.395 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.102 E(kin)=63.771 temperature=2.903 | | Etotal =69.416 grad(E)=0.331 E(BOND)=54.291 E(ANGL)=39.624 | | E(DIHE)=10.918 E(IMPR)=9.339 E(VDW )=42.259 E(ELEC)=60.587 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=6.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1991.059 E(kin)=10999.505 temperature=500.765 | | Etotal =-12990.565 grad(E)=36.385 E(BOND)=3629.023 E(ANGL)=3216.238 | | E(DIHE)=2735.603 E(IMPR)=318.630 E(VDW )=525.471 E(ELEC)=-23556.817 | | E(HARM)=0.000 E(CDIH)=28.390 E(NCS )=0.000 E(NOE )=112.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=738.235 E(kin)=79.618 temperature=3.625 | | Etotal =737.525 grad(E)=0.686 E(BOND)=124.503 E(ANGL)=66.641 | | E(DIHE)=102.647 E(IMPR)=20.269 E(VDW )=126.399 E(ELEC)=536.690 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=14.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3042.063 E(kin)=10913.814 temperature=496.864 | | Etotal =-13955.876 grad(E)=35.887 E(BOND)=3581.371 E(ANGL)=3149.503 | | E(DIHE)=2674.959 E(IMPR)=316.159 E(VDW )=507.365 E(ELEC)=-24287.997 | | E(HARM)=0.000 E(CDIH)=16.812 E(NCS )=0.000 E(NOE )=85.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2984.341 E(kin)=11002.825 temperature=500.916 | | Etotal =-13987.167 grad(E)=35.667 E(BOND)=3504.664 E(ANGL)=3149.997 | | E(DIHE)=2668.313 E(IMPR)=321.798 E(VDW )=498.657 E(ELEC)=-24257.666 | | E(HARM)=0.000 E(CDIH)=25.329 E(NCS )=0.000 E(NOE )=101.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.219 E(kin)=43.646 temperature=1.987 | | Etotal =44.297 grad(E)=0.158 E(BOND)=43.347 E(ANGL)=25.638 | | E(DIHE)=8.766 E(IMPR)=8.903 E(VDW )=46.294 E(ELEC)=28.800 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=8.201 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-2049.487 E(kin)=10999.701 temperature=500.774 | | Etotal =-13049.188 grad(E)=36.343 E(BOND)=3621.708 E(ANGL)=3212.341 | | E(DIHE)=2731.644 E(IMPR)=318.816 E(VDW )=523.894 E(ELEC)=-23598.043 | | E(HARM)=0.000 E(CDIH)=28.210 E(NCS )=0.000 E(NOE )=112.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=753.422 E(kin)=77.967 temperature=3.550 | | Etotal =753.027 grad(E)=0.688 E(BOND)=124.724 E(ANGL)=66.794 | | E(DIHE)=100.856 E(IMPR)=19.796 E(VDW )=123.299 E(ELEC)=546.201 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=14.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 949826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2974.530 E(kin)=11028.945 temperature=502.105 | | Etotal =-14003.475 grad(E)=35.837 E(BOND)=3497.908 E(ANGL)=3248.655 | | E(DIHE)=2611.477 E(IMPR)=326.849 E(VDW )=477.982 E(ELEC)=-24314.861 | | E(HARM)=0.000 E(CDIH)=36.612 E(NCS )=0.000 E(NOE )=111.903 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3001.171 E(kin)=10977.122 temperature=499.746 | | Etotal =-13978.293 grad(E)=35.671 E(BOND)=3508.453 E(ANGL)=3189.926 | | E(DIHE)=2649.161 E(IMPR)=322.574 E(VDW )=490.138 E(ELEC)=-24269.911 | | E(HARM)=0.000 E(CDIH)=30.119 E(NCS )=0.000 E(NOE )=101.248 | | 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)=31.240 E(kin)=52.158 temperature=2.375 | | Etotal =53.730 grad(E)=0.128 E(BOND)=34.483 E(ANGL)=35.150 | | E(DIHE)=17.722 E(IMPR)=9.181 E(VDW )=19.018 E(ELEC)=39.436 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=7.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2102.359 E(kin)=10998.446 temperature=500.717 | | Etotal =-13100.805 grad(E)=36.305 E(BOND)=3615.416 E(ANGL)=3211.096 | | E(DIHE)=2727.062 E(IMPR)=319.025 E(VDW )=522.018 E(ELEC)=-23635.369 | | E(HARM)=0.000 E(CDIH)=28.316 E(NCS )=0.000 E(NOE )=111.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=763.992 E(kin)=76.935 temperature=3.503 | | Etotal =762.234 grad(E)=0.687 E(BOND)=124.221 E(ANGL)=65.640 | | E(DIHE)=99.906 E(IMPR)=19.379 E(VDW )=120.158 E(ELEC)=552.750 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=14.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3002.796 E(kin)=10861.189 temperature=494.468 | | Etotal =-13863.985 grad(E)=36.008 E(BOND)=3548.638 E(ANGL)=3212.264 | | E(DIHE)=2649.475 E(IMPR)=317.967 E(VDW )=483.647 E(ELEC)=-24211.007 | | E(HARM)=0.000 E(CDIH)=24.262 E(NCS )=0.000 E(NOE )=110.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3060.944 E(kin)=10982.386 temperature=499.985 | | Etotal =-14043.330 grad(E)=35.651 E(BOND)=3496.696 E(ANGL)=3173.103 | | E(DIHE)=2633.856 E(IMPR)=323.114 E(VDW )=451.765 E(ELEC)=-24261.588 | | E(HARM)=0.000 E(CDIH)=27.366 E(NCS )=0.000 E(NOE )=112.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.146 E(kin)=55.963 temperature=2.548 | | Etotal =65.482 grad(E)=0.228 E(BOND)=39.155 E(ANGL)=59.469 | | E(DIHE)=15.972 E(IMPR)=9.307 E(VDW )=30.498 E(ELEC)=56.688 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=9.244 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2152.811 E(kin)=10997.601 temperature=500.678 | | Etotal =-13150.412 grad(E)=36.271 E(BOND)=3609.167 E(ANGL)=3209.096 | | E(DIHE)=2722.156 E(IMPR)=319.240 E(VDW )=518.321 E(ELEC)=-23668.328 | | E(HARM)=0.000 E(CDIH)=28.266 E(NCS )=0.000 E(NOE )=111.669 | | E(COUP)=0.000 E(CARB)=0.000 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)=773.859 E(kin)=76.060 temperature=3.463 | | Etotal =771.324 grad(E)=0.686 E(BOND)=124.105 E(ANGL)=65.878 | | E(DIHE)=99.511 E(IMPR)=19.005 E(VDW )=118.208 E(ELEC)=556.034 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=14.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3162.768 E(kin)=11112.269 temperature=505.898 | | Etotal =-14275.038 grad(E)=35.360 E(BOND)=3422.693 E(ANGL)=3102.592 | | E(DIHE)=2646.377 E(IMPR)=288.886 E(VDW )=247.907 E(ELEC)=-24107.437 | | E(HARM)=0.000 E(CDIH)=17.364 E(NCS )=0.000 E(NOE )=106.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3067.579 E(kin)=11007.452 temperature=501.127 | | Etotal =-14075.032 grad(E)=35.654 E(BOND)=3494.276 E(ANGL)=3176.001 | | E(DIHE)=2634.630 E(IMPR)=314.376 E(VDW )=298.156 E(ELEC)=-24133.249 | | E(HARM)=0.000 E(CDIH)=29.039 E(NCS )=0.000 E(NOE )=111.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.509 E(kin)=56.280 temperature=2.562 | | Etotal =90.852 grad(E)=0.186 E(BOND)=50.011 E(ANGL)=43.478 | | E(DIHE)=11.209 E(IMPR)=7.888 E(VDW )=78.239 E(ELEC)=52.982 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=13.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2198.549 E(kin)=10998.094 temperature=500.700 | | Etotal =-13196.643 grad(E)=36.240 E(BOND)=3603.423 E(ANGL)=3207.442 | | E(DIHE)=2717.780 E(IMPR)=318.997 E(VDW )=507.313 E(ELEC)=-23691.574 | | E(HARM)=0.000 E(CDIH)=28.305 E(NCS )=0.000 E(NOE )=111.673 | | 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 1000 steps ----------------------- | E(kin)+E(total)=780.328 E(kin)=75.226 temperature=3.425 | | Etotal =778.599 grad(E)=0.684 E(BOND)=124.033 E(ANGL)=65.341 | | E(DIHE)=98.881 E(IMPR)=18.637 E(VDW )=126.028 E(ELEC)=551.474 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=14.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3074.611 E(kin)=11017.783 temperature=501.597 | | Etotal =-14092.395 grad(E)=35.649 E(BOND)=3520.897 E(ANGL)=3172.123 | | E(DIHE)=2668.653 E(IMPR)=317.982 E(VDW )=319.684 E(ELEC)=-24229.822 | | E(HARM)=0.000 E(CDIH)=30.224 E(NCS )=0.000 E(NOE )=107.865 | | 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)=-3132.890 E(kin)=10970.601 temperature=499.449 | | Etotal =-14103.491 grad(E)=35.630 E(BOND)=3484.621 E(ANGL)=3123.589 | | E(DIHE)=2645.157 E(IMPR)=300.351 E(VDW )=297.373 E(ELEC)=-24100.389 | | E(HARM)=0.000 E(CDIH)=25.706 E(NCS )=0.000 E(NOE )=120.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.724 E(kin)=55.356 temperature=2.520 | | Etotal =81.297 grad(E)=0.167 E(BOND)=43.561 E(ANGL)=44.319 | | E(DIHE)=13.663 E(IMPR)=6.021 E(VDW )=58.430 E(ELEC)=55.396 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=10.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2243.041 E(kin)=10996.785 temperature=500.641 | | Etotal =-13239.826 grad(E)=36.211 E(BOND)=3597.765 E(ANGL)=3203.449 | | E(DIHE)=2714.322 E(IMPR)=318.109 E(VDW )=497.315 E(ELEC)=-23711.042 | | E(HARM)=0.000 E(CDIH)=28.181 E(NCS )=0.000 E(NOE )=112.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=787.218 E(kin)=74.630 temperature=3.398 | | Etotal =784.193 grad(E)=0.681 E(BOND)=124.024 E(ANGL)=66.922 | | E(DIHE)=97.775 E(IMPR)=18.663 E(VDW )=131.484 E(ELEC)=545.313 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=14.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3130.153 E(kin)=10999.535 temperature=500.766 | | Etotal =-14129.688 grad(E)=35.633 E(BOND)=3480.076 E(ANGL)=3026.425 | | E(DIHE)=2642.219 E(IMPR)=298.120 E(VDW )=260.603 E(ELEC)=-24005.010 | | E(HARM)=0.000 E(CDIH)=33.373 E(NCS )=0.000 E(NOE )=134.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3114.695 E(kin)=10988.780 temperature=500.276 | | Etotal =-14103.474 grad(E)=35.701 E(BOND)=3502.630 E(ANGL)=3142.328 | | E(DIHE)=2652.848 E(IMPR)=313.226 E(VDW )=341.215 E(ELEC)=-24194.346 | | E(HARM)=0.000 E(CDIH)=27.537 E(NCS )=0.000 E(NOE )=111.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.592 E(kin)=35.578 temperature=1.620 | | Etotal =35.119 grad(E)=0.153 E(BOND)=40.724 E(ANGL)=50.788 | | E(DIHE)=12.460 E(IMPR)=8.045 E(VDW )=40.070 E(ELEC)=88.151 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=9.095 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2282.662 E(kin)=10996.421 temperature=500.624 | | Etotal =-13279.083 grad(E)=36.188 E(BOND)=3593.441 E(ANGL)=3200.670 | | E(DIHE)=2711.528 E(IMPR)=317.887 E(VDW )=490.220 E(ELEC)=-23733.010 | | E(HARM)=0.000 E(CDIH)=28.152 E(NCS )=0.000 E(NOE )=112.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=790.263 E(kin)=73.326 temperature=3.338 | | Etotal =787.036 grad(E)=0.674 E(BOND)=123.089 E(ANGL)=67.486 | | E(DIHE)=96.418 E(IMPR)=18.343 E(VDW )=132.788 E(ELEC)=542.529 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=14.181 | | 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 962722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3068.032 E(kin)=11027.793 temperature=502.053 | | Etotal =-14095.825 grad(E)=35.416 E(BOND)=3422.138 E(ANGL)=3151.663 | | E(DIHE)=2596.002 E(IMPR)=319.965 E(VDW )=318.663 E(ELEC)=-24041.323 | | E(HARM)=0.000 E(CDIH)=26.310 E(NCS )=0.000 E(NOE )=110.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3096.762 E(kin)=10974.647 temperature=499.633 | | Etotal =-14071.410 grad(E)=35.666 E(BOND)=3487.111 E(ANGL)=3141.135 | | E(DIHE)=2606.660 E(IMPR)=309.954 E(VDW )=298.475 E(ELEC)=-24067.427 | | E(HARM)=0.000 E(CDIH)=26.579 E(NCS )=0.000 E(NOE )=126.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.401 E(kin)=42.261 temperature=1.924 | | Etotal =45.236 grad(E)=0.142 E(BOND)=42.305 E(ANGL)=41.342 | | E(DIHE)=18.915 E(IMPR)=12.576 E(VDW )=31.977 E(ELEC)=50.763 | | E(HARM)=0.000 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=10.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2318.058 E(kin)=10995.474 temperature=500.581 | | Etotal =-13313.532 grad(E)=36.165 E(BOND)=3588.818 E(ANGL)=3198.082 | | E(DIHE)=2706.968 E(IMPR)=317.542 E(VDW )=481.883 E(ELEC)=-23747.550 | | E(HARM)=0.000 E(CDIH)=28.083 E(NCS )=0.000 E(NOE )=112.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=790.539 E(kin)=72.390 temperature=3.296 | | Etotal =786.569 grad(E)=0.669 E(BOND)=122.638 E(ANGL)=67.661 | | E(DIHE)=96.774 E(IMPR)=18.202 E(VDW )=135.792 E(ELEC)=535.074 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=14.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3079.605 E(kin)=11033.842 temperature=502.328 | | Etotal =-14113.447 grad(E)=35.053 E(BOND)=3353.994 E(ANGL)=3133.921 | | E(DIHE)=2625.181 E(IMPR)=331.408 E(VDW )=252.993 E(ELEC)=-23940.267 | | E(HARM)=0.000 E(CDIH)=18.424 E(NCS )=0.000 E(NOE )=110.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3083.883 E(kin)=10984.136 temperature=500.065 | | Etotal =-14068.018 grad(E)=35.572 E(BOND)=3476.257 E(ANGL)=3143.424 | | E(DIHE)=2609.802 E(IMPR)=318.174 E(VDW )=283.148 E(ELEC)=-24030.761 | | E(HARM)=0.000 E(CDIH)=27.351 E(NCS )=0.000 E(NOE )=104.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.556 E(kin)=47.236 temperature=2.150 | | Etotal =49.486 grad(E)=0.225 E(BOND)=41.984 E(ANGL)=42.946 | | E(DIHE)=8.548 E(IMPR)=6.409 E(VDW )=32.611 E(ELEC)=36.539 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=7.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2349.967 E(kin)=10995.002 temperature=500.560 | | Etotal =-13344.969 grad(E)=36.140 E(BOND)=3584.128 E(ANGL)=3195.804 | | E(DIHE)=2702.919 E(IMPR)=317.568 E(VDW )=473.603 E(ELEC)=-23759.350 | | E(HARM)=0.000 E(CDIH)=28.053 E(NCS )=0.000 E(NOE )=112.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=788.892 E(kin)=71.555 temperature=3.258 | | Etotal =784.694 grad(E)=0.667 E(BOND)=122.445 E(ANGL)=67.701 | | E(DIHE)=96.721 E(IMPR)=17.867 E(VDW )=138.897 E(ELEC)=526.909 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=14.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2995.956 E(kin)=10884.850 temperature=495.545 | | Etotal =-13880.805 grad(E)=35.879 E(BOND)=3533.300 E(ANGL)=3205.241 | | E(DIHE)=2617.135 E(IMPR)=303.505 E(VDW )=178.322 E(ELEC)=-23861.408 | | E(HARM)=0.000 E(CDIH)=24.605 E(NCS )=0.000 E(NOE )=118.496 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2998.671 E(kin)=10971.954 temperature=499.510 | | Etotal =-13970.625 grad(E)=35.619 E(BOND)=3486.035 E(ANGL)=3143.659 | | E(DIHE)=2624.714 E(IMPR)=320.556 E(VDW )=216.273 E(ELEC)=-23899.950 | | E(HARM)=0.000 E(CDIH)=26.658 E(NCS )=0.000 E(NOE )=111.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.141 E(kin)=53.276 temperature=2.425 | | Etotal =53.410 grad(E)=0.199 E(BOND)=39.348 E(ANGL)=49.876 | | E(DIHE)=15.503 E(IMPR)=8.965 E(VDW )=39.745 E(ELEC)=32.982 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=8.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2375.915 E(kin)=10994.080 temperature=500.518 | | Etotal =-13369.995 grad(E)=36.120 E(BOND)=3580.204 E(ANGL)=3193.719 | | E(DIHE)=2699.791 E(IMPR)=317.688 E(VDW )=463.309 E(ELEC)=-23764.974 | | E(HARM)=0.000 E(CDIH)=27.997 E(NCS )=0.000 E(NOE )=112.271 | | 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 1250 steps ----------------------- | E(kin)+E(total)=783.366 E(kin)=71.058 temperature=3.235 | | Etotal =778.627 grad(E)=0.662 E(BOND)=121.756 E(ANGL)=67.853 | | E(DIHE)=96.048 E(IMPR)=17.608 E(VDW )=145.351 E(ELEC)=517.040 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=14.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3004.876 E(kin)=10969.162 temperature=499.383 | | Etotal =-13974.039 grad(E)=35.712 E(BOND)=3506.981 E(ANGL)=3226.827 | | E(DIHE)=2611.146 E(IMPR)=315.691 E(VDW )=280.911 E(ELEC)=-24075.901 | | E(HARM)=0.000 E(CDIH)=29.615 E(NCS )=0.000 E(NOE )=130.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2965.887 E(kin)=10984.402 temperature=500.077 | | Etotal =-13950.289 grad(E)=35.700 E(BOND)=3499.247 E(ANGL)=3197.752 | | E(DIHE)=2619.909 E(IMPR)=317.611 E(VDW )=194.760 E(ELEC)=-23918.666 | | E(HARM)=0.000 E(CDIH)=27.729 E(NCS )=0.000 E(NOE )=111.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.423 E(kin)=47.336 temperature=2.155 | | Etotal =51.283 grad(E)=0.214 E(BOND)=48.703 E(ANGL)=32.526 | | E(DIHE)=13.971 E(IMPR)=6.852 E(VDW )=45.662 E(ELEC)=79.648 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=12.866 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2398.606 E(kin)=10993.707 temperature=500.501 | | Etotal =-13392.314 grad(E)=36.104 E(BOND)=3577.091 E(ANGL)=3193.874 | | E(DIHE)=2696.719 E(IMPR)=317.685 E(VDW )=452.981 E(ELEC)=-23770.886 | | E(HARM)=0.000 E(CDIH)=27.987 E(NCS )=0.000 E(NOE )=112.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=776.499 E(kin)=70.318 temperature=3.201 | | Etotal =771.685 grad(E)=0.656 E(BOND)=120.781 E(ANGL)=66.845 | | E(DIHE)=95.467 E(IMPR)=17.318 E(VDW )=151.860 E(ELEC)=508.100 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=13.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3149.429 E(kin)=10910.129 temperature=496.696 | | Etotal =-14059.557 grad(E)=35.616 E(BOND)=3493.144 E(ANGL)=3169.196 | | E(DIHE)=2625.564 E(IMPR)=314.864 E(VDW )=306.683 E(ELEC)=-24118.547 | | E(HARM)=0.000 E(CDIH)=36.439 E(NCS )=0.000 E(NOE )=113.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3064.035 E(kin)=10999.510 temperature=500.765 | | Etotal =-14063.545 grad(E)=35.582 E(BOND)=3488.212 E(ANGL)=3176.004 | | E(DIHE)=2623.826 E(IMPR)=318.960 E(VDW )=296.747 E(ELEC)=-24109.707 | | E(HARM)=0.000 E(CDIH)=27.001 E(NCS )=0.000 E(NOE )=115.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.911 E(kin)=49.487 temperature=2.253 | | Etotal =73.151 grad(E)=0.246 E(BOND)=43.088 E(ANGL)=56.787 | | E(DIHE)=6.711 E(IMPR)=11.428 E(VDW )=23.877 E(ELEC)=25.301 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=20.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2423.252 E(kin)=10993.922 temperature=500.511 | | Etotal =-13417.174 grad(E)=36.084 E(BOND)=3573.799 E(ANGL)=3193.212 | | E(DIHE)=2694.019 E(IMPR)=317.732 E(VDW )=447.194 E(ELEC)=-23783.434 | | E(HARM)=0.000 E(CDIH)=27.950 E(NCS )=0.000 E(NOE )=112.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=772.350 E(kin)=69.667 temperature=3.172 | | Etotal =767.925 grad(E)=0.653 E(BOND)=119.992 E(ANGL)=66.585 | | E(DIHE)=94.697 E(IMPR)=17.138 E(VDW )=151.984 E(ELEC)=502.715 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=14.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 958685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2968.483 E(kin)=10955.873 temperature=498.778 | | Etotal =-13924.357 grad(E)=35.545 E(BOND)=3536.853 E(ANGL)=3146.582 | | E(DIHE)=2628.582 E(IMPR)=313.923 E(VDW )=197.438 E(ELEC)=-23861.742 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=95.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3064.893 E(kin)=10960.890 temperature=499.007 | | Etotal =-14025.783 grad(E)=35.598 E(BOND)=3489.152 E(ANGL)=3179.300 | | E(DIHE)=2632.164 E(IMPR)=326.159 E(VDW )=213.447 E(ELEC)=-24005.824 | | E(HARM)=0.000 E(CDIH)=30.703 E(NCS )=0.000 E(NOE )=109.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.212 E(kin)=39.452 temperature=1.796 | | Etotal =70.714 grad(E)=0.196 E(BOND)=31.932 E(ANGL)=39.163 | | E(DIHE)=10.959 E(IMPR)=6.773 E(VDW )=52.972 E(ELEC)=108.896 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=14.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2446.168 E(kin)=10992.743 temperature=500.457 | | Etotal =-13438.910 grad(E)=36.067 E(BOND)=3570.776 E(ANGL)=3192.715 | | E(DIHE)=2691.810 E(IMPR)=318.033 E(VDW )=438.846 E(ELEC)=-23791.377 | | E(HARM)=0.000 E(CDIH)=28.049 E(NCS )=0.000 E(NOE )=112.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=767.791 E(kin)=69.089 temperature=3.145 | | Etotal =762.616 grad(E)=0.648 E(BOND)=119.026 E(ANGL)=65.853 | | E(DIHE)=93.720 E(IMPR)=16.950 E(VDW )=155.743 E(ELEC)=495.806 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=14.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2927.916 E(kin)=11081.419 temperature=504.494 | | Etotal =-14009.335 grad(E)=35.375 E(BOND)=3516.457 E(ANGL)=3108.124 | | E(DIHE)=2601.587 E(IMPR)=317.009 E(VDW )=131.408 E(ELEC)=-23833.544 | | E(HARM)=0.000 E(CDIH)=32.095 E(NCS )=0.000 E(NOE )=117.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2952.123 E(kin)=10980.152 temperature=499.884 | | Etotal =-13932.275 grad(E)=35.724 E(BOND)=3512.672 E(ANGL)=3205.955 | | E(DIHE)=2625.593 E(IMPR)=320.986 E(VDW )=99.039 E(ELEC)=-23832.740 | | E(HARM)=0.000 E(CDIH)=25.889 E(NCS )=0.000 E(NOE )=110.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.113 E(kin)=60.709 temperature=2.764 | | Etotal =72.889 grad(E)=0.230 E(BOND)=34.607 E(ANGL)=45.430 | | E(DIHE)=14.716 E(IMPR)=5.260 E(VDW )=38.772 E(ELEC)=28.574 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=8.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2463.614 E(kin)=10992.308 temperature=500.437 | | Etotal =-13455.923 grad(E)=36.055 E(BOND)=3568.772 E(ANGL)=3193.172 | | E(DIHE)=2689.527 E(IMPR)=318.135 E(VDW )=427.129 E(ELEC)=-23792.803 | | E(HARM)=0.000 E(CDIH)=27.974 E(NCS )=0.000 E(NOE )=112.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=760.113 E(kin)=68.855 temperature=3.135 | | Etotal =754.861 grad(E)=0.642 E(BOND)=117.611 E(ANGL)=65.300 | | E(DIHE)=92.919 E(IMPR)=16.692 E(VDW )=165.275 E(ELEC)=487.270 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=14.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2931.983 E(kin)=11017.229 temperature=501.572 | | Etotal =-13949.212 grad(E)=35.589 E(BOND)=3501.348 E(ANGL)=3161.448 | | E(DIHE)=2610.816 E(IMPR)=346.111 E(VDW )=145.207 E(ELEC)=-23849.520 | | E(HARM)=0.000 E(CDIH)=28.589 E(NCS )=0.000 E(NOE )=106.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2924.980 E(kin)=10981.776 temperature=499.958 | | Etotal =-13906.756 grad(E)=35.784 E(BOND)=3523.857 E(ANGL)=3175.208 | | E(DIHE)=2608.125 E(IMPR)=321.141 E(VDW )=179.626 E(ELEC)=-23854.656 | | E(HARM)=0.000 E(CDIH)=27.763 E(NCS )=0.000 E(NOE )=112.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.963 E(kin)=53.034 temperature=2.414 | | Etotal =57.217 grad(E)=0.242 E(BOND)=45.724 E(ANGL)=48.258 | | E(DIHE)=13.614 E(IMPR)=12.899 E(VDW )=24.309 E(ELEC)=66.246 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=11.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2478.993 E(kin)=10991.957 temperature=500.421 | | Etotal =-13470.951 grad(E)=36.046 E(BOND)=3567.275 E(ANGL)=3192.573 | | E(DIHE)=2686.813 E(IMPR)=318.235 E(VDW )=418.878 E(ELEC)=-23794.865 | | E(HARM)=0.000 E(CDIH)=27.967 E(NCS )=0.000 E(NOE )=112.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=751.928 E(kin)=68.413 temperature=3.115 | | Etotal =746.646 grad(E)=0.634 E(BOND)=116.215 E(ANGL)=64.885 | | E(DIHE)=92.552 E(IMPR)=16.589 E(VDW )=168.519 E(ELEC)=479.361 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=14.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3064.668 E(kin)=11089.521 temperature=504.863 | | Etotal =-14154.189 grad(E)=35.414 E(BOND)=3500.424 E(ANGL)=3099.630 | | E(DIHE)=2608.522 E(IMPR)=302.795 E(VDW )=211.671 E(ELEC)=-24057.824 | | E(HARM)=0.000 E(CDIH)=36.719 E(NCS )=0.000 E(NOE )=143.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2969.435 E(kin)=11001.536 temperature=500.857 | | Etotal =-13970.971 grad(E)=35.741 E(BOND)=3515.110 E(ANGL)=3189.332 | | E(DIHE)=2609.380 E(IMPR)=311.454 E(VDW )=176.913 E(ELEC)=-23924.450 | | E(HARM)=0.000 E(CDIH)=26.085 E(NCS )=0.000 E(NOE )=125.204 | | 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)=49.065 E(kin)=46.893 temperature=2.135 | | Etotal =76.775 grad(E)=0.287 E(BOND)=37.290 E(ANGL)=33.987 | | E(DIHE)=8.187 E(IMPR)=12.207 E(VDW )=37.458 E(ELEC)=93.517 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=17.423 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2494.814 E(kin)=10992.266 temperature=500.435 | | Etotal =-13487.080 grad(E)=36.036 E(BOND)=3565.592 E(ANGL)=3192.468 | | E(DIHE)=2684.315 E(IMPR)=318.016 E(VDW )=411.073 E(ELEC)=-23799.045 | | E(HARM)=0.000 E(CDIH)=27.906 E(NCS )=0.000 E(NOE )=112.593 | | 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 1550 steps ----------------------- | E(kin)+E(total)=744.811 E(kin)=67.847 temperature=3.089 | | Etotal =739.927 grad(E)=0.628 E(BOND)=114.892 E(ANGL)=64.123 | | E(DIHE)=92.081 E(IMPR)=16.509 E(VDW )=171.335 E(ELEC)=472.420 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=14.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3071.362 E(kin)=10982.966 temperature=500.012 | | Etotal =-14054.328 grad(E)=35.381 E(BOND)=3527.126 E(ANGL)=3219.999 | | E(DIHE)=2602.503 E(IMPR)=325.341 E(VDW )=232.307 E(ELEC)=-24081.733 | | E(HARM)=0.000 E(CDIH)=30.552 E(NCS )=0.000 E(NOE )=89.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3076.497 E(kin)=10980.257 temperature=499.888 | | Etotal =-14056.754 grad(E)=35.626 E(BOND)=3488.834 E(ANGL)=3236.062 | | E(DIHE)=2596.498 E(IMPR)=312.579 E(VDW )=181.601 E(ELEC)=-24019.450 | | E(HARM)=0.000 E(CDIH)=25.716 E(NCS )=0.000 E(NOE )=121.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.661 E(kin)=41.535 temperature=1.891 | | Etotal =45.167 grad(E)=0.237 E(BOND)=39.036 E(ANGL)=46.267 | | E(DIHE)=7.746 E(IMPR)=12.058 E(VDW )=33.917 E(ELEC)=52.964 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=15.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2512.992 E(kin)=10991.891 temperature=500.418 | | Etotal =-13504.883 grad(E)=36.023 E(BOND)=3563.193 E(ANGL)=3193.831 | | E(DIHE)=2681.571 E(IMPR)=317.847 E(VDW )=403.902 E(ELEC)=-23805.933 | | E(HARM)=0.000 E(CDIH)=27.838 E(NCS )=0.000 E(NOE )=112.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=740.040 E(kin)=67.213 temperature=3.060 | | Etotal =735.031 grad(E)=0.624 E(BOND)=114.077 E(ANGL)=64.092 | | E(DIHE)=91.920 E(IMPR)=16.415 E(VDW )=173.402 E(ELEC)=466.652 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=14.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3214.231 E(kin)=10943.045 temperature=498.194 | | Etotal =-14157.276 grad(E)=35.550 E(BOND)=3450.462 E(ANGL)=3213.365 | | E(DIHE)=2610.449 E(IMPR)=311.096 E(VDW )=292.037 E(ELEC)=-24212.355 | | E(HARM)=0.000 E(CDIH)=41.436 E(NCS )=0.000 E(NOE )=136.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3122.890 E(kin)=11000.458 temperature=500.808 | | Etotal =-14123.348 grad(E)=35.636 E(BOND)=3503.359 E(ANGL)=3204.894 | | E(DIHE)=2601.284 E(IMPR)=315.671 E(VDW )=263.019 E(ELEC)=-24152.159 | | E(HARM)=0.000 E(CDIH)=30.987 E(NCS )=0.000 E(NOE )=109.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.161 E(kin)=57.219 temperature=2.605 | | Etotal =81.468 grad(E)=0.306 E(BOND)=49.875 E(ANGL)=42.652 | | E(DIHE)=9.479 E(IMPR)=5.555 E(VDW )=18.774 E(ELEC)=50.910 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=13.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2531.473 E(kin)=10992.151 temperature=500.430 | | Etotal =-13523.624 grad(E)=36.012 E(BOND)=3561.380 E(ANGL)=3194.166 | | E(DIHE)=2679.138 E(IMPR)=317.781 E(VDW )=399.633 E(ELEC)=-23816.425 | | E(HARM)=0.000 E(CDIH)=27.933 E(NCS )=0.000 E(NOE )=112.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=736.269 E(kin)=66.948 temperature=3.048 | | Etotal =731.669 grad(E)=0.620 E(BOND)=113.136 E(ANGL)=63.576 | | E(DIHE)=91.571 E(IMPR)=16.198 E(VDW )=172.485 E(ELEC)=463.429 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=14.480 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 960260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3039.598 E(kin)=11004.033 temperature=500.971 | | Etotal =-14043.631 grad(E)=36.108 E(BOND)=3518.193 E(ANGL)=3146.311 | | E(DIHE)=2606.196 E(IMPR)=331.039 E(VDW )=236.565 E(ELEC)=-24000.042 | | E(HARM)=0.000 E(CDIH)=24.145 E(NCS )=0.000 E(NOE )=93.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3092.732 E(kin)=10965.270 temperature=499.206 | | Etotal =-14058.002 grad(E)=35.682 E(BOND)=3510.305 E(ANGL)=3172.894 | | E(DIHE)=2611.533 E(IMPR)=314.954 E(VDW )=305.615 E(ELEC)=-24111.767 | | E(HARM)=0.000 E(CDIH)=31.154 E(NCS )=0.000 E(NOE )=107.310 | | 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)=57.854 E(kin)=58.187 temperature=2.649 | | Etotal =71.076 grad(E)=0.276 E(BOND)=45.827 E(ANGL)=47.695 | | E(DIHE)=8.544 E(IMPR)=11.627 E(VDW )=41.685 E(ELEC)=69.152 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=14.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2547.981 E(kin)=10991.360 temperature=500.394 | | Etotal =-13539.341 grad(E)=36.002 E(BOND)=3559.878 E(ANGL)=3193.540 | | E(DIHE)=2677.150 E(IMPR)=317.698 E(VDW )=396.868 E(ELEC)=-23825.111 | | E(HARM)=0.000 E(CDIH)=28.028 E(NCS )=0.000 E(NOE )=112.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=731.601 E(kin)=66.861 temperature=3.044 | | Etotal =726.564 grad(E)=0.615 E(BOND)=112.069 E(ANGL)=63.269 | | E(DIHE)=90.947 E(IMPR)=16.089 E(VDW )=170.820 E(ELEC)=459.435 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=14.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2939.596 E(kin)=10971.487 temperature=499.489 | | Etotal =-13911.083 grad(E)=35.866 E(BOND)=3558.538 E(ANGL)=3181.259 | | E(DIHE)=2631.655 E(IMPR)=306.204 E(VDW )=50.029 E(ELEC)=-23798.243 | | E(HARM)=0.000 E(CDIH)=28.049 E(NCS )=0.000 E(NOE )=131.428 | | 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)=-3034.987 E(kin)=10968.322 temperature=499.345 | | Etotal =-14003.309 grad(E)=35.785 E(BOND)=3509.548 E(ANGL)=3202.152 | | E(DIHE)=2613.727 E(IMPR)=313.674 E(VDW )=114.783 E(ELEC)=-23900.532 | | E(HARM)=0.000 E(CDIH)=28.702 E(NCS )=0.000 E(NOE )=114.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.909 E(kin)=52.031 temperature=2.369 | | Etotal =66.946 grad(E)=0.180 E(BOND)=39.873 E(ANGL)=37.454 | | E(DIHE)=10.747 E(IMPR)=6.605 E(VDW )=40.311 E(ELEC)=50.737 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=13.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2561.895 E(kin)=10990.702 temperature=500.364 | | Etotal =-13552.597 grad(E)=35.996 E(BOND)=3558.440 E(ANGL)=3193.786 | | E(DIHE)=2675.338 E(IMPR)=317.583 E(VDW )=388.808 E(ELEC)=-23827.266 | | E(HARM)=0.000 E(CDIH)=28.047 E(NCS )=0.000 E(NOE )=112.666 | | 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 1750 steps ----------------------- | E(kin)+E(total)=725.648 E(kin)=66.594 temperature=3.032 | | Etotal =720.358 grad(E)=0.608 E(BOND)=110.979 E(ANGL)=62.695 | | E(DIHE)=90.277 E(IMPR)=15.911 E(VDW )=174.931 E(ELEC)=453.080 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=14.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3036.876 E(kin)=11087.297 temperature=504.762 | | Etotal =-14124.173 grad(E)=35.409 E(BOND)=3520.800 E(ANGL)=3103.260 | | E(DIHE)=2635.252 E(IMPR)=319.108 E(VDW )=193.770 E(ELEC)=-24028.709 | | E(HARM)=0.000 E(CDIH)=21.160 E(NCS )=0.000 E(NOE )=111.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2994.858 E(kin)=10995.696 temperature=500.591 | | Etotal =-13990.554 grad(E)=35.843 E(BOND)=3517.815 E(ANGL)=3205.315 | | E(DIHE)=2626.146 E(IMPR)=312.664 E(VDW )=165.853 E(ELEC)=-23954.334 | | E(HARM)=0.000 E(CDIH)=28.137 E(NCS )=0.000 E(NOE )=107.849 | | 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)=37.678 E(kin)=54.630 temperature=2.487 | | Etotal =64.910 grad(E)=0.284 E(BOND)=49.936 E(ANGL)=41.864 | | E(DIHE)=11.935 E(IMPR)=6.239 E(VDW )=64.247 E(ELEC)=81.447 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=10.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2573.922 E(kin)=10990.841 temperature=500.370 | | Etotal =-13564.763 grad(E)=35.991 E(BOND)=3557.312 E(ANGL)=3194.107 | | E(DIHE)=2673.971 E(IMPR)=317.446 E(VDW )=382.615 E(ELEC)=-23830.796 | | E(HARM)=0.000 E(CDIH)=28.050 E(NCS )=0.000 E(NOE )=112.533 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=719.055 E(kin)=66.296 temperature=3.018 | | Etotal =714.001 grad(E)=0.602 E(BOND)=109.946 E(ANGL)=62.240 | | E(DIHE)=89.403 E(IMPR)=15.744 E(VDW )=176.657 E(ELEC)=447.436 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=14.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 964789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3086.514 E(kin)=11028.996 temperature=502.107 | | Etotal =-14115.511 grad(E)=35.904 E(BOND)=3523.388 E(ANGL)=3213.937 | | E(DIHE)=2611.719 E(IMPR)=294.401 E(VDW )=165.141 E(ELEC)=-24055.095 | | E(HARM)=0.000 E(CDIH)=28.850 E(NCS )=0.000 E(NOE )=102.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3048.734 E(kin)=10990.050 temperature=500.334 | | Etotal =-14038.784 grad(E)=35.780 E(BOND)=3505.816 E(ANGL)=3211.500 | | E(DIHE)=2625.130 E(IMPR)=315.205 E(VDW )=203.418 E(ELEC)=-24035.517 | | E(HARM)=0.000 E(CDIH)=27.204 E(NCS )=0.000 E(NOE )=108.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.774 E(kin)=51.553 temperature=2.347 | | Etotal =61.131 grad(E)=0.126 E(BOND)=36.277 E(ANGL)=47.819 | | E(DIHE)=8.080 E(IMPR)=8.660 E(VDW )=51.416 E(ELEC)=26.599 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2586.755 E(kin)=10990.819 temperature=500.369 | | Etotal =-13577.574 grad(E)=35.986 E(BOND)=3555.920 E(ANGL)=3194.577 | | E(DIHE)=2672.651 E(IMPR)=317.385 E(VDW )=377.772 E(ELEC)=-23836.329 | | E(HARM)=0.000 E(CDIH)=28.027 E(NCS )=0.000 E(NOE )=112.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=713.464 E(kin)=65.941 temperature=3.002 | | Etotal =708.540 grad(E)=0.596 E(BOND)=108.935 E(ANGL)=61.958 | | E(DIHE)=88.551 E(IMPR)=15.599 E(VDW )=176.862 E(ELEC)=442.617 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=14.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3111.926 E(kin)=10990.747 temperature=500.366 | | Etotal =-14102.673 grad(E)=35.742 E(BOND)=3430.985 E(ANGL)=3199.466 | | E(DIHE)=2577.797 E(IMPR)=322.357 E(VDW )=284.101 E(ELEC)=-24073.900 | | E(HARM)=0.000 E(CDIH)=34.652 E(NCS )=0.000 E(NOE )=121.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3131.760 E(kin)=10985.138 temperature=500.111 | | Etotal =-14116.898 grad(E)=35.734 E(BOND)=3494.360 E(ANGL)=3183.909 | | E(DIHE)=2603.808 E(IMPR)=301.689 E(VDW )=221.322 E(ELEC)=-24059.772 | | E(HARM)=0.000 E(CDIH)=28.139 E(NCS )=0.000 E(NOE )=109.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.194 E(kin)=69.495 temperature=3.164 | | Etotal =70.778 grad(E)=0.214 E(BOND)=38.485 E(ANGL)=33.458 | | E(DIHE)=13.189 E(IMPR)=7.603 E(VDW )=39.872 E(ELEC)=54.940 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=12.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2601.097 E(kin)=10990.670 temperature=500.362 | | Etotal =-13591.767 grad(E)=35.979 E(BOND)=3554.300 E(ANGL)=3194.296 | | E(DIHE)=2670.840 E(IMPR)=316.972 E(VDW )=373.655 E(ELEC)=-23842.209 | | E(HARM)=0.000 E(CDIH)=28.030 E(NCS )=0.000 E(NOE )=112.349 | | E(COUP)=0.000 E(CARB)=0.000 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)=709.421 E(kin)=66.043 temperature=3.007 | | Etotal =704.559 grad(E)=0.590 E(BOND)=108.123 E(ANGL)=61.402 | | E(DIHE)=88.097 E(IMPR)=15.645 E(VDW )=176.426 E(ELEC)=438.307 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=14.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 966914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3174.009 E(kin)=11028.827 temperature=502.100 | | Etotal =-14202.836 grad(E)=35.399 E(BOND)=3474.298 E(ANGL)=3218.194 | | E(DIHE)=2557.057 E(IMPR)=311.787 E(VDW )=203.244 E(ELEC)=-24126.401 | | E(HARM)=0.000 E(CDIH)=20.391 E(NCS )=0.000 E(NOE )=138.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3146.406 E(kin)=10990.302 temperature=500.346 | | Etotal =-14136.708 grad(E)=35.722 E(BOND)=3503.900 E(ANGL)=3194.710 | | E(DIHE)=2583.735 E(IMPR)=310.033 E(VDW )=232.266 E(ELEC)=-24111.112 | | E(HARM)=0.000 E(CDIH)=27.235 E(NCS )=0.000 E(NOE )=122.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.396 E(kin)=44.682 temperature=2.034 | | Etotal =52.100 grad(E)=0.222 E(BOND)=39.886 E(ANGL)=40.201 | | E(DIHE)=13.089 E(IMPR)=4.929 E(VDW )=41.866 E(ELEC)=39.124 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=8.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2615.079 E(kin)=10990.660 temperature=500.362 | | Etotal =-13605.740 grad(E)=35.973 E(BOND)=3553.008 E(ANGL)=3194.307 | | E(DIHE)=2668.606 E(IMPR)=316.794 E(VDW )=370.029 E(ELEC)=-23849.104 | | E(HARM)=0.000 E(CDIH)=28.010 E(NCS )=0.000 E(NOE )=112.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=705.565 E(kin)=65.583 temperature=2.986 | | Etotal =700.830 grad(E)=0.585 E(BOND)=107.215 E(ANGL)=60.950 | | E(DIHE)=88.068 E(IMPR)=15.502 E(VDW )=175.705 E(ELEC)=434.779 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=14.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3374.568 E(kin)=11070.250 temperature=503.985 | | Etotal =-14444.818 grad(E)=35.225 E(BOND)=3445.538 E(ANGL)=3104.507 | | E(DIHE)=2599.499 E(IMPR)=320.894 E(VDW )=209.621 E(ELEC)=-24257.091 | | E(HARM)=0.000 E(CDIH)=25.692 E(NCS )=0.000 E(NOE )=106.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3255.368 E(kin)=11008.434 temperature=501.171 | | Etotal =-14263.802 grad(E)=35.718 E(BOND)=3498.027 E(ANGL)=3179.870 | | E(DIHE)=2574.622 E(IMPR)=315.856 E(VDW )=241.610 E(ELEC)=-24220.105 | | E(HARM)=0.000 E(CDIH)=28.740 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.936 E(kin)=57.335 temperature=2.610 | | Etotal =94.666 grad(E)=0.341 E(BOND)=44.182 E(ANGL)=46.659 | | E(DIHE)=12.711 E(IMPR)=8.950 E(VDW )=20.171 E(ELEC)=62.661 | | E(HARM)=0.000 E(CDIH)=9.094 E(NCS )=0.000 E(NOE )=9.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2631.087 E(kin)=10991.105 temperature=500.382 | | Etotal =-13622.191 grad(E)=35.966 E(BOND)=3551.633 E(ANGL)=3193.946 | | E(DIHE)=2666.257 E(IMPR)=316.771 E(VDW )=366.819 E(ELEC)=-23858.379 | | E(HARM)=0.000 E(CDIH)=28.028 E(NCS )=0.000 E(NOE )=112.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=703.902 E(kin)=65.448 temperature=2.980 | | Etotal =699.760 grad(E)=0.581 E(BOND)=106.443 E(ANGL)=60.676 | | E(DIHE)=88.212 E(IMPR)=15.373 E(VDW )=174.679 E(ELEC)=433.313 | | E(HARM)=0.000 E(CDIH)=6.316 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7369 SELRPN: 0 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.01411 -0.04271 -0.00380 ang. mom. [amu A/ps] : 89442.97577 -90182.25674 143911.35758 kin. ener. [Kcal/mol] : 0.89709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 20893 exclusions, 7575 interactions(1-4) and 13318 GB exclusions NBONDS: found 967119 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)=-1501.491 E(kin)=11070.530 temperature=503.998 | | Etotal =-12572.021 grad(E)=34.667 E(BOND)=3371.626 E(ANGL)=3189.860 | | E(DIHE)=4332.499 E(IMPR)=449.252 E(VDW )=209.621 E(ELEC)=-24257.091 | | E(HARM)=0.000 E(CDIH)=25.692 E(NCS )=0.000 E(NOE )=106.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1500.240 E(kin)=10923.735 temperature=497.315 | | Etotal =-12423.976 grad(E)=35.390 E(BOND)=3542.841 E(ANGL)=3214.320 | | E(DIHE)=4107.189 E(IMPR)=363.743 E(VDW )=172.383 E(ELEC)=-23981.179 | | E(HARM)=0.000 E(CDIH)=29.376 E(NCS )=0.000 E(NOE )=127.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1504.308 E(kin)=10981.443 temperature=499.942 | | Etotal =-12485.751 grad(E)=35.655 E(BOND)=3539.912 E(ANGL)=3257.546 | | E(DIHE)=4159.996 E(IMPR)=386.661 E(VDW )=177.891 E(ELEC)=-24151.699 | | E(HARM)=0.000 E(CDIH)=27.051 E(NCS )=0.000 E(NOE )=116.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.768 E(kin)=87.146 temperature=3.967 | | Etotal =99.333 grad(E)=0.419 E(BOND)=65.194 E(ANGL)=52.476 | | E(DIHE)=68.159 E(IMPR)=26.829 E(VDW )=18.913 E(ELEC)=87.594 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=13.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1423.558 E(kin)=11022.133 temperature=501.795 | | Etotal =-12445.691 grad(E)=35.871 E(BOND)=3505.375 E(ANGL)=3267.708 | | E(DIHE)=4115.372 E(IMPR)=354.033 E(VDW )=251.417 E(ELEC)=-24101.643 | | E(HARM)=0.000 E(CDIH)=37.668 E(NCS )=0.000 E(NOE )=124.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1336.757 E(kin)=10977.103 temperature=499.745 | | Etotal =-12313.861 grad(E)=35.827 E(BOND)=3563.640 E(ANGL)=3283.188 | | E(DIHE)=4128.278 E(IMPR)=370.503 E(VDW )=217.156 E(ELEC)=-24027.699 | | E(HARM)=0.000 E(CDIH)=28.106 E(NCS )=0.000 E(NOE )=122.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.643 E(kin)=94.958 temperature=4.323 | | Etotal =106.058 grad(E)=0.514 E(BOND)=63.313 E(ANGL)=70.815 | | E(DIHE)=10.205 E(IMPR)=10.750 E(VDW )=21.770 E(ELEC)=47.376 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=10.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1420.532 E(kin)=10979.273 temperature=499.844 | | Etotal =-12399.806 grad(E)=35.741 E(BOND)=3551.776 E(ANGL)=3270.367 | | E(DIHE)=4144.137 E(IMPR)=378.582 E(VDW )=197.523 E(ELEC)=-24089.699 | | E(HARM)=0.000 E(CDIH)=27.579 E(NCS )=0.000 E(NOE )=119.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.476 E(kin)=91.161 temperature=4.150 | | Etotal =133.956 grad(E)=0.477 E(BOND)=65.346 E(ANGL)=63.629 | | E(DIHE)=51.249 E(IMPR)=21.976 E(VDW )=28.306 E(ELEC)=93.822 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=12.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 969706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1527.693 E(kin)=11006.930 temperature=501.103 | | Etotal =-12534.623 grad(E)=35.650 E(BOND)=3441.479 E(ANGL)=3242.503 | | E(DIHE)=4132.891 E(IMPR)=335.705 E(VDW )=292.484 E(ELEC)=-24120.228 | | E(HARM)=0.000 E(CDIH)=24.704 E(NCS )=0.000 E(NOE )=115.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1507.392 E(kin)=10995.534 temperature=500.584 | | Etotal =-12502.926 grad(E)=35.751 E(BOND)=3551.258 E(ANGL)=3222.110 | | E(DIHE)=4108.860 E(IMPR)=350.650 E(VDW )=233.109 E(ELEC)=-24121.119 | | E(HARM)=0.000 E(CDIH)=27.541 E(NCS )=0.000 E(NOE )=124.666 | | 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)=33.656 E(kin)=56.770 temperature=2.584 | | Etotal =60.727 grad(E)=0.328 E(BOND)=47.405 E(ANGL)=49.807 | | E(DIHE)=14.502 E(IMPR)=7.782 E(VDW )=20.371 E(ELEC)=35.614 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=6.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1449.486 E(kin)=10984.693 temperature=500.090 | | Etotal =-12434.179 grad(E)=35.744 E(BOND)=3551.603 E(ANGL)=3254.282 | | E(DIHE)=4132.378 E(IMPR)=369.271 E(VDW )=209.385 E(ELEC)=-24100.172 | | E(HARM)=0.000 E(CDIH)=27.566 E(NCS )=0.000 E(NOE )=121.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.726 E(kin)=81.690 temperature=3.719 | | Etotal =124.720 grad(E)=0.433 E(BOND)=59.966 E(ANGL)=63.588 | | E(DIHE)=45.800 E(IMPR)=22.705 E(VDW )=30.885 E(ELEC)=80.688 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=10.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1439.654 E(kin)=10946.139 temperature=498.335 | | Etotal =-12385.793 grad(E)=35.660 E(BOND)=3497.835 E(ANGL)=3303.391 | | E(DIHE)=4084.529 E(IMPR)=331.315 E(VDW )=249.195 E(ELEC)=-24020.880 | | E(HARM)=0.000 E(CDIH)=23.696 E(NCS )=0.000 E(NOE )=145.126 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1524.219 E(kin)=10970.360 temperature=499.438 | | Etotal =-12494.579 grad(E)=35.661 E(BOND)=3549.295 E(ANGL)=3215.289 | | E(DIHE)=4092.867 E(IMPR)=345.766 E(VDW )=244.797 E(ELEC)=-24088.757 | | E(HARM)=0.000 E(CDIH)=26.862 E(NCS )=0.000 E(NOE )=119.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.626 E(kin)=52.270 temperature=2.380 | | Etotal =75.418 grad(E)=0.287 E(BOND)=49.434 E(ANGL)=45.636 | | E(DIHE)=17.675 E(IMPR)=8.255 E(VDW )=33.040 E(ELEC)=80.621 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=14.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1468.169 E(kin)=10981.110 temperature=499.927 | | Etotal =-12449.279 grad(E)=35.723 E(BOND)=3551.026 E(ANGL)=3244.533 | | E(DIHE)=4122.500 E(IMPR)=363.395 E(VDW )=218.238 E(ELEC)=-24097.319 | | E(HARM)=0.000 E(CDIH)=27.390 E(NCS )=0.000 E(NOE )=120.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.826 E(kin)=75.674 temperature=3.445 | | Etotal =117.355 grad(E)=0.403 E(BOND)=57.522 E(ANGL)=61.955 | | E(DIHE)=44.091 E(IMPR)=22.523 E(VDW )=34.978 E(ELEC)=80.823 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=12.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.03754 0.05923 0.04080 ang. mom. [amu A/ps] : 111892.53027 9766.58869 136069.76409 kin. ener. [Kcal/mol] : 2.89814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-1735.129 E(kin)=10501.283 temperature=478.083 | | Etotal =-12236.412 grad(E)=35.116 E(BOND)=3424.924 E(ANGL)=3393.157 | | E(DIHE)=4084.529 E(IMPR)=463.842 E(VDW )=249.195 E(ELEC)=-24020.880 | | E(HARM)=0.000 E(CDIH)=23.696 E(NCS )=0.000 E(NOE )=145.126 | | 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 971479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2390.301 E(kin)=10483.474 temperature=477.272 | | Etotal =-12873.775 grad(E)=34.734 E(BOND)=3416.988 E(ANGL)=3118.601 | | E(DIHE)=4091.955 E(IMPR)=387.764 E(VDW )=211.282 E(ELEC)=-24250.137 | | E(HARM)=0.000 E(CDIH)=29.466 E(NCS )=0.000 E(NOE )=120.307 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2144.221 E(kin)=10513.883 temperature=478.656 | | Etotal =-12658.103 grad(E)=35.199 E(BOND)=3467.994 E(ANGL)=3162.666 | | E(DIHE)=4090.853 E(IMPR)=407.386 E(VDW )=227.130 E(ELEC)=-24157.219 | | E(HARM)=0.000 E(CDIH)=25.224 E(NCS )=0.000 E(NOE )=117.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.847 E(kin)=74.366 temperature=3.386 | | Etotal =201.252 grad(E)=0.382 E(BOND)=52.051 E(ANGL)=78.932 | | E(DIHE)=11.353 E(IMPR)=29.549 E(VDW )=52.126 E(ELEC)=49.265 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=9.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2557.815 E(kin)=10427.247 temperature=474.712 | | Etotal =-12985.062 grad(E)=34.848 E(BOND)=3398.519 E(ANGL)=3108.443 | | E(DIHE)=4127.982 E(IMPR)=440.661 E(VDW )=409.667 E(ELEC)=-24597.473 | | E(HARM)=0.000 E(CDIH)=29.160 E(NCS )=0.000 E(NOE )=97.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2524.110 E(kin)=10453.294 temperature=475.898 | | Etotal =-12977.404 grad(E)=35.017 E(BOND)=3441.491 E(ANGL)=3095.966 | | E(DIHE)=4117.341 E(IMPR)=402.033 E(VDW )=312.308 E(ELEC)=-24486.161 | | E(HARM)=0.000 E(CDIH)=28.148 E(NCS )=0.000 E(NOE )=111.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.842 E(kin)=50.696 temperature=2.308 | | Etotal =77.823 grad(E)=0.187 E(BOND)=31.901 E(ANGL)=53.546 | | E(DIHE)=16.547 E(IMPR)=19.257 E(VDW )=43.037 E(ELEC)=111.100 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=8.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2334.165 E(kin)=10483.588 temperature=477.277 | | Etotal =-12817.754 grad(E)=35.108 E(BOND)=3454.742 E(ANGL)=3129.316 | | E(DIHE)=4104.097 E(IMPR)=404.709 E(VDW )=269.719 E(ELEC)=-24321.690 | | E(HARM)=0.000 E(CDIH)=26.686 E(NCS )=0.000 E(NOE )=114.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.343 E(kin)=70.484 temperature=3.209 | | Etotal =220.834 grad(E)=0.315 E(BOND)=45.157 E(ANGL)=75.239 | | E(DIHE)=19.410 E(IMPR)=25.083 E(VDW )=64.019 E(ELEC)=185.569 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=9.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2639.509 E(kin)=10410.173 temperature=473.935 | | Etotal =-13049.682 grad(E)=35.011 E(BOND)=3417.585 E(ANGL)=3120.275 | | E(DIHE)=4115.073 E(IMPR)=391.616 E(VDW )=294.769 E(ELEC)=-24514.537 | | E(HARM)=0.000 E(CDIH)=16.347 E(NCS )=0.000 E(NOE )=109.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2552.287 E(kin)=10444.537 temperature=475.499 | | Etotal =-12996.824 grad(E)=35.012 E(BOND)=3438.086 E(ANGL)=3141.591 | | E(DIHE)=4137.152 E(IMPR)=402.904 E(VDW )=296.897 E(ELEC)=-24549.492 | | E(HARM)=0.000 E(CDIH)=23.526 E(NCS )=0.000 E(NOE )=112.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.802 E(kin)=54.852 temperature=2.497 | | Etotal =83.516 grad(E)=0.240 E(BOND)=36.298 E(ANGL)=47.197 | | E(DIHE)=17.759 E(IMPR)=15.437 E(VDW )=57.262 E(ELEC)=26.471 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=10.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2406.873 E(kin)=10470.571 temperature=476.684 | | Etotal =-12877.444 grad(E)=35.076 E(BOND)=3449.190 E(ANGL)=3133.408 | | E(DIHE)=4115.116 E(IMPR)=404.108 E(VDW )=278.779 E(ELEC)=-24397.624 | | E(HARM)=0.000 E(CDIH)=25.632 E(NCS )=0.000 E(NOE )=113.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.206 E(kin)=68.219 temperature=3.106 | | Etotal =204.847 grad(E)=0.295 E(BOND)=43.131 E(ANGL)=67.453 | | E(DIHE)=24.477 E(IMPR)=22.352 E(VDW )=63.162 E(ELEC)=186.340 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=10.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2605.046 E(kin)=10597.958 temperature=482.484 | | Etotal =-13203.004 grad(E)=34.643 E(BOND)=3335.889 E(ANGL)=3022.011 | | E(DIHE)=4135.529 E(IMPR)=399.515 E(VDW )=296.569 E(ELEC)=-24522.884 | | E(HARM)=0.000 E(CDIH)=28.141 E(NCS )=0.000 E(NOE )=102.226 | | 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)=-2520.888 E(kin)=10433.211 temperature=474.984 | | Etotal =-12954.099 grad(E)=34.999 E(BOND)=3440.592 E(ANGL)=3145.324 | | E(DIHE)=4131.315 E(IMPR)=397.326 E(VDW )=274.098 E(ELEC)=-24478.093 | | E(HARM)=0.000 E(CDIH)=26.309 E(NCS )=0.000 E(NOE )=109.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.415 E(kin)=65.188 temperature=2.968 | | Etotal =76.490 grad(E)=0.153 E(BOND)=44.577 E(ANGL)=49.162 | | E(DIHE)=8.737 E(IMPR)=3.856 E(VDW )=19.532 E(ELEC)=37.241 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=10.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2435.376 E(kin)=10461.231 temperature=476.259 | | Etotal =-12896.608 grad(E)=35.057 E(BOND)=3447.041 E(ANGL)=3136.387 | | E(DIHE)=4119.165 E(IMPR)=402.412 E(VDW )=277.608 E(ELEC)=-24417.741 | | E(HARM)=0.000 E(CDIH)=25.801 E(NCS )=0.000 E(NOE )=112.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.389 E(kin)=69.386 temperature=3.159 | | Etotal =184.489 grad(E)=0.269 E(BOND)=43.656 E(ANGL)=63.587 | | E(DIHE)=22.751 E(IMPR)=19.673 E(VDW )=55.602 E(ELEC)=166.141 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=10.270 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.04363 -0.00315 -0.02171 ang. mom. [amu A/ps] : 178415.03026-185289.29309-158367.39177 kin. ener. [Kcal/mol] : 1.05013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-3126.012 E(kin)=9905.679 temperature=450.967 | | Etotal =-13031.691 grad(E)=34.168 E(BOND)=3265.543 E(ANGL)=3103.865 | | E(DIHE)=4135.529 E(IMPR)=559.321 E(VDW )=296.569 E(ELEC)=-24522.884 | | E(HARM)=0.000 E(CDIH)=28.141 E(NCS )=0.000 E(NOE )=102.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3672.089 E(kin)=9818.609 temperature=447.003 | | Etotal =-13490.698 grad(E)=34.057 E(BOND)=3282.494 E(ANGL)=2969.972 | | E(DIHE)=4094.739 E(IMPR)=436.209 E(VDW )=196.718 E(ELEC)=-24613.385 | | E(HARM)=0.000 E(CDIH)=22.347 E(NCS )=0.000 E(NOE )=120.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3453.132 E(kin)=9951.145 temperature=453.037 | | Etotal =-13404.277 grad(E)=33.899 E(BOND)=3254.651 E(ANGL)=2992.553 | | E(DIHE)=4115.976 E(IMPR)=475.429 E(VDW )=239.428 E(ELEC)=-24620.435 | | E(HARM)=0.000 E(CDIH)=23.148 E(NCS )=0.000 E(NOE )=114.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.635 E(kin)=60.755 temperature=2.766 | | Etotal =173.501 grad(E)=0.285 E(BOND)=63.400 E(ANGL)=49.579 | | E(DIHE)=12.871 E(IMPR)=27.209 E(VDW )=37.288 E(ELEC)=64.552 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=6.529 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 971304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3915.823 E(kin)=9904.577 temperature=450.917 | | Etotal =-13820.400 grad(E)=33.453 E(BOND)=3185.810 E(ANGL)=2893.883 | | E(DIHE)=4070.062 E(IMPR)=439.958 E(VDW )=301.266 E(ELEC)=-24865.326 | | E(HARM)=0.000 E(CDIH)=31.846 E(NCS )=0.000 E(NOE )=122.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3722.586 E(kin)=9914.056 temperature=451.348 | | Etotal =-13636.642 grad(E)=33.683 E(BOND)=3227.858 E(ANGL)=2954.655 | | E(DIHE)=4086.454 E(IMPR)=441.985 E(VDW )=254.214 E(ELEC)=-24739.532 | | E(HARM)=0.000 E(CDIH)=25.092 E(NCS )=0.000 E(NOE )=112.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.792 E(kin)=58.101 temperature=2.645 | | Etotal =117.615 grad(E)=0.233 E(BOND)=45.997 E(ANGL)=54.206 | | E(DIHE)=11.346 E(IMPR)=8.561 E(VDW )=24.625 E(ELEC)=66.055 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=8.346 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3587.859 E(kin)=9932.601 temperature=452.193 | | Etotal =-13520.459 grad(E)=33.791 E(BOND)=3241.254 E(ANGL)=2973.604 | | E(DIHE)=4101.215 E(IMPR)=458.707 E(VDW )=246.821 E(ELEC)=-24679.984 | | E(HARM)=0.000 E(CDIH)=24.120 E(NCS )=0.000 E(NOE )=113.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.155 E(kin)=62.268 temperature=2.835 | | Etotal =188.325 grad(E)=0.282 E(BOND)=56.984 E(ANGL)=55.292 | | E(DIHE)=19.107 E(IMPR)=26.200 E(VDW )=32.451 E(ELEC)=88.381 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=7.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3902.893 E(kin)=9818.450 temperature=446.996 | | Etotal =-13721.342 grad(E)=33.747 E(BOND)=3249.919 E(ANGL)=2960.330 | | E(DIHE)=4087.301 E(IMPR)=408.940 E(VDW )=343.788 E(ELEC)=-24921.243 | | E(HARM)=0.000 E(CDIH)=24.609 E(NCS )=0.000 E(NOE )=125.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3907.232 E(kin)=9882.893 temperature=449.930 | | Etotal =-13790.125 grad(E)=33.590 E(BOND)=3210.468 E(ANGL)=2937.317 | | E(DIHE)=4084.797 E(IMPR)=442.780 E(VDW )=309.674 E(ELEC)=-24912.412 | | E(HARM)=0.000 E(CDIH)=24.664 E(NCS )=0.000 E(NOE )=112.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.545 E(kin)=54.616 temperature=2.486 | | Etotal =56.332 grad(E)=0.143 E(BOND)=52.990 E(ANGL)=41.869 | | E(DIHE)=11.627 E(IMPR)=13.190 E(VDW )=18.164 E(ELEC)=37.594 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3694.316 E(kin)=9916.032 temperature=451.438 | | Etotal =-13610.348 grad(E)=33.724 E(BOND)=3230.992 E(ANGL)=2961.508 | | E(DIHE)=4095.742 E(IMPR)=453.398 E(VDW )=267.772 E(ELEC)=-24757.460 | | E(HARM)=0.000 E(CDIH)=24.301 E(NCS )=0.000 E(NOE )=113.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.577 E(kin)=64.252 temperature=2.925 | | Etotal =202.143 grad(E)=0.262 E(BOND)=57.544 E(ANGL)=53.992 | | E(DIHE)=18.664 E(IMPR)=23.916 E(VDW )=41.108 E(ELEC)=132.980 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=7.298 | | 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 972375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3810.355 E(kin)=9755.875 temperature=444.147 | | Etotal =-13566.231 grad(E)=33.602 E(BOND)=3211.976 E(ANGL)=3014.172 | | E(DIHE)=4078.105 E(IMPR)=464.750 E(VDW )=365.525 E(ELEC)=-24833.073 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=112.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3885.451 E(kin)=9869.821 temperature=449.335 | | Etotal =-13755.272 grad(E)=33.545 E(BOND)=3211.757 E(ANGL)=2956.004 | | E(DIHE)=4071.838 E(IMPR)=440.971 E(VDW )=366.361 E(ELEC)=-24942.374 | | E(HARM)=0.000 E(CDIH)=23.994 E(NCS )=0.000 E(NOE )=116.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.980 E(kin)=58.530 temperature=2.665 | | Etotal =69.135 grad(E)=0.188 E(BOND)=46.810 E(ANGL)=30.053 | | E(DIHE)=12.604 E(IMPR)=17.942 E(VDW )=22.932 E(ELEC)=48.834 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=8.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3742.100 E(kin)=9904.479 temperature=450.912 | | Etotal =-13646.579 grad(E)=33.679 E(BOND)=3226.183 E(ANGL)=2960.132 | | E(DIHE)=4089.766 E(IMPR)=450.291 E(VDW )=292.419 E(ELEC)=-24803.688 | | E(HARM)=0.000 E(CDIH)=24.224 E(NCS )=0.000 E(NOE )=114.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.351 E(kin)=65.978 temperature=3.004 | | Etotal =189.154 grad(E)=0.258 E(BOND)=55.684 E(ANGL)=49.171 | | E(DIHE)=20.202 E(IMPR)=23.204 E(VDW )=56.757 E(ELEC)=142.373 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=7.642 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.01322 -0.01413 0.04202 ang. mom. [amu A/ps] : -20773.51515 -14700.59137 205213.48574 kin. ener. [Kcal/mol] : 0.94239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-4101.232 E(kin)=9259.280 temperature=421.539 | | Etotal =-13360.512 grad(E)=33.252 E(BOND)=3147.336 E(ANGL)=3098.631 | | E(DIHE)=4078.105 E(IMPR)=650.650 E(VDW )=365.525 E(ELEC)=-24833.073 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=112.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4924.836 E(kin)=9349.805 temperature=425.660 | | Etotal =-14274.641 grad(E)=32.344 E(BOND)=3150.579 E(ANGL)=2765.807 | | E(DIHE)=4062.749 E(IMPR)=477.092 E(VDW )=258.911 E(ELEC)=-25138.894 | | E(HARM)=0.000 E(CDIH)=19.448 E(NCS )=0.000 E(NOE )=129.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4607.280 E(kin)=9438.518 temperature=429.699 | | Etotal =-14045.798 grad(E)=32.598 E(BOND)=3110.520 E(ANGL)=2832.122 | | E(DIHE)=4069.591 E(IMPR)=525.967 E(VDW )=270.230 E(ELEC)=-24993.009 | | E(HARM)=0.000 E(CDIH)=23.205 E(NCS )=0.000 E(NOE )=115.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=268.691 E(kin)=75.842 temperature=3.453 | | Etotal =233.782 grad(E)=0.378 E(BOND)=60.699 E(ANGL)=73.934 | | E(DIHE)=13.924 E(IMPR)=46.488 E(VDW )=24.410 E(ELEC)=97.825 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4961.614 E(kin)=9359.883 temperature=426.119 | | Etotal =-14321.497 grad(E)=32.233 E(BOND)=3096.909 E(ANGL)=2769.021 | | E(DIHE)=4067.701 E(IMPR)=470.646 E(VDW )=400.200 E(ELEC)=-25279.815 | | E(HARM)=0.000 E(CDIH)=25.522 E(NCS )=0.000 E(NOE )=128.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4957.161 E(kin)=9338.870 temperature=425.162 | | Etotal =-14296.030 grad(E)=32.323 E(BOND)=3076.010 E(ANGL)=2775.458 | | E(DIHE)=4063.957 E(IMPR)=487.720 E(VDW )=309.963 E(ELEC)=-25148.120 | | E(HARM)=0.000 E(CDIH)=22.703 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)=34.550 E(kin)=57.086 temperature=2.599 | | Etotal =61.614 grad(E)=0.190 E(BOND)=45.152 E(ANGL)=36.788 | | E(DIHE)=12.495 E(IMPR)=13.420 E(VDW )=52.500 E(ELEC)=73.394 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=7.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4782.220 E(kin)=9388.694 temperature=427.431 | | Etotal =-14170.914 grad(E)=32.460 E(BOND)=3093.265 E(ANGL)=2803.790 | | E(DIHE)=4066.774 E(IMPR)=506.843 E(VDW )=290.097 E(ELEC)=-25070.565 | | E(HARM)=0.000 E(CDIH)=22.954 E(NCS )=0.000 E(NOE )=115.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=259.419 E(kin)=83.593 temperature=3.806 | | Etotal =211.847 grad(E)=0.329 E(BOND)=56.208 E(ANGL)=64.904 | | E(DIHE)=13.526 E(IMPR)=39.196 E(VDW )=45.505 E(ELEC)=116.159 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=8.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5074.760 E(kin)=9461.023 temperature=430.724 | | Etotal =-14535.783 grad(E)=31.872 E(BOND)=2983.182 E(ANGL)=2725.891 | | E(DIHE)=4109.355 E(IMPR)=465.716 E(VDW )=534.046 E(ELEC)=-25495.593 | | E(HARM)=0.000 E(CDIH)=20.985 E(NCS )=0.000 E(NOE )=120.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4982.229 E(kin)=9351.453 temperature=425.735 | | Etotal =-14333.682 grad(E)=32.250 E(BOND)=3062.050 E(ANGL)=2743.431 | | E(DIHE)=4091.706 E(IMPR)=470.244 E(VDW )=418.838 E(ELEC)=-25255.067 | | E(HARM)=0.000 E(CDIH)=22.257 E(NCS )=0.000 E(NOE )=112.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.533 E(kin)=47.676 temperature=2.171 | | Etotal =66.680 grad(E)=0.188 E(BOND)=41.463 E(ANGL)=42.709 | | E(DIHE)=16.814 E(IMPR)=11.387 E(VDW )=53.690 E(ELEC)=89.973 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=10.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4848.890 E(kin)=9376.280 temperature=426.866 | | Etotal =-14225.170 grad(E)=32.390 E(BOND)=3082.860 E(ANGL)=2783.670 | | E(DIHE)=4075.085 E(IMPR)=494.644 E(VDW )=333.010 E(ELEC)=-25132.066 | | E(HARM)=0.000 E(CDIH)=22.721 E(NCS )=0.000 E(NOE )=114.904 | | 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)=232.612 E(kin)=75.660 temperature=3.445 | | Etotal =193.104 grad(E)=0.306 E(BOND)=53.813 E(ANGL)=65.007 | | E(DIHE)=18.824 E(IMPR)=36.947 E(VDW )=77.618 E(ELEC)=138.775 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=9.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5143.691 E(kin)=9293.214 temperature=423.084 | | Etotal =-14436.905 grad(E)=32.276 E(BOND)=3089.280 E(ANGL)=2761.429 | | E(DIHE)=4098.899 E(IMPR)=481.995 E(VDW )=484.022 E(ELEC)=-25492.402 | | E(HARM)=0.000 E(CDIH)=25.197 E(NCS )=0.000 E(NOE )=114.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5126.944 E(kin)=9340.705 temperature=425.246 | | Etotal =-14467.649 grad(E)=32.163 E(BOND)=3059.236 E(ANGL)=2756.238 | | E(DIHE)=4094.849 E(IMPR)=475.951 E(VDW )=555.696 E(ELEC)=-25537.461 | | E(HARM)=0.000 E(CDIH)=21.423 E(NCS )=0.000 E(NOE )=106.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.921 E(kin)=38.811 temperature=1.767 | | Etotal =37.533 grad(E)=0.118 E(BOND)=42.384 E(ANGL)=29.539 | | E(DIHE)=9.826 E(IMPR)=13.653 E(VDW )=25.084 E(ELEC)=30.353 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=8.455 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4918.403 E(kin)=9367.387 temperature=426.461 | | Etotal =-14285.790 grad(E)=32.334 E(BOND)=3076.954 E(ANGL)=2776.812 | | E(DIHE)=4080.026 E(IMPR)=489.971 E(VDW )=388.682 E(ELEC)=-25233.414 | | E(HARM)=0.000 E(CDIH)=22.397 E(NCS )=0.000 E(NOE )=112.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=234.821 E(kin)=70.051 temperature=3.189 | | Etotal =198.351 grad(E)=0.289 E(BOND)=52.207 E(ANGL)=59.403 | | E(DIHE)=19.056 E(IMPR)=33.704 E(VDW )=118.210 E(ELEC)=213.281 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=9.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.04446 0.01750 -0.01119 ang. mom. [amu A/ps] : -46190.22381-185934.67110 47370.65291 kin. ener. [Kcal/mol] : 1.06054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-5423.297 E(kin)=8805.150 temperature=400.864 | | Etotal =-14228.446 grad(E)=32.023 E(BOND)=3027.248 E(ANGL)=2839.122 | | E(DIHE)=4098.899 E(IMPR)=674.792 E(VDW )=484.022 E(ELEC)=-25492.402 | | E(HARM)=0.000 E(CDIH)=25.197 E(NCS )=0.000 E(NOE )=114.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6034.254 E(kin)=8821.065 temperature=401.589 | | Etotal =-14855.318 grad(E)=31.248 E(BOND)=2879.467 E(ANGL)=2612.157 | | E(DIHE)=4159.410 E(IMPR)=505.010 E(VDW )=489.108 E(ELEC)=-25608.585 | | E(HARM)=0.000 E(CDIH)=19.656 E(NCS )=0.000 E(NOE )=88.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5806.030 E(kin)=8860.843 temperature=403.400 | | Etotal =-14666.874 grad(E)=31.643 E(BOND)=2969.227 E(ANGL)=2656.897 | | E(DIHE)=4111.176 E(IMPR)=525.509 E(VDW )=422.684 E(ELEC)=-25473.010 | | E(HARM)=0.000 E(CDIH)=21.232 E(NCS )=0.000 E(NOE )=99.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.084 E(kin)=61.278 temperature=2.790 | | Etotal =151.367 grad(E)=0.223 E(BOND)=54.058 E(ANGL)=50.497 | | E(DIHE)=19.697 E(IMPR)=36.987 E(VDW )=31.475 E(ELEC)=64.628 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=7.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 980993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6143.613 E(kin)=8841.551 temperature=402.521 | | Etotal =-14985.164 grad(E)=31.263 E(BOND)=2931.411 E(ANGL)=2579.933 | | E(DIHE)=4094.955 E(IMPR)=470.451 E(VDW )=400.645 E(ELEC)=-25601.592 | | E(HARM)=0.000 E(CDIH)=23.289 E(NCS )=0.000 E(NOE )=115.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6038.331 E(kin)=8800.993 temperature=400.675 | | Etotal =-14839.324 grad(E)=31.427 E(BOND)=2941.958 E(ANGL)=2613.550 | | E(DIHE)=4124.585 E(IMPR)=482.214 E(VDW )=411.585 E(ELEC)=-25542.877 | | E(HARM)=0.000 E(CDIH)=20.423 E(NCS )=0.000 E(NOE )=109.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.425 E(kin)=51.722 temperature=2.355 | | Etotal =73.922 grad(E)=0.142 E(BOND)=43.004 E(ANGL)=29.183 | | E(DIHE)=16.318 E(IMPR)=16.017 E(VDW )=29.678 E(ELEC)=38.926 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=8.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5922.181 E(kin)=8830.918 temperature=402.037 | | Etotal =-14753.099 grad(E)=31.535 E(BOND)=2955.592 E(ANGL)=2635.224 | | E(DIHE)=4117.881 E(IMPR)=503.862 E(VDW )=417.134 E(ELEC)=-25507.944 | | E(HARM)=0.000 E(CDIH)=20.828 E(NCS )=0.000 E(NOE )=104.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.224 E(kin)=64.114 temperature=2.919 | | Etotal =147.048 grad(E)=0.216 E(BOND)=50.712 E(ANGL)=46.589 | | E(DIHE)=19.289 E(IMPR)=35.790 E(VDW )=31.089 E(ELEC)=63.768 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=9.576 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6265.625 E(kin)=8870.402 temperature=403.835 | | Etotal =-15136.027 grad(E)=31.089 E(BOND)=2917.497 E(ANGL)=2597.030 | | E(DIHE)=4095.088 E(IMPR)=506.931 E(VDW )=361.699 E(ELEC)=-25764.857 | | E(HARM)=0.000 E(CDIH)=24.778 E(NCS )=0.000 E(NOE )=125.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6182.978 E(kin)=8800.685 temperature=400.661 | | Etotal =-14983.664 grad(E)=31.325 E(BOND)=2935.788 E(ANGL)=2624.084 | | E(DIHE)=4108.247 E(IMPR)=476.378 E(VDW )=413.350 E(ELEC)=-25685.287 | | E(HARM)=0.000 E(CDIH)=19.623 E(NCS )=0.000 E(NOE )=124.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.874 E(kin)=56.616 temperature=2.578 | | Etotal =76.135 grad(E)=0.187 E(BOND)=40.962 E(ANGL)=40.530 | | E(DIHE)=7.761 E(IMPR)=16.604 E(VDW )=27.514 E(ELEC)=63.992 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=5.652 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6009.113 E(kin)=8820.841 temperature=401.579 | | Etotal =-14829.954 grad(E)=31.465 E(BOND)=2948.991 E(ANGL)=2631.510 | | E(DIHE)=4114.669 E(IMPR)=494.700 E(VDW )=415.873 E(ELEC)=-25567.058 | | E(HARM)=0.000 E(CDIH)=20.426 E(NCS )=0.000 E(NOE )=110.934 | | 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)=190.650 E(kin)=63.340 temperature=2.884 | | Etotal =167.812 grad(E)=0.229 E(BOND)=48.590 E(ANGL)=44.968 | | E(DIHE)=16.993 E(IMPR)=33.372 E(VDW )=29.998 E(ELEC)=105.190 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=12.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 979347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6282.950 E(kin)=8774.222 temperature=399.456 | | Etotal =-15057.172 grad(E)=31.239 E(BOND)=2970.441 E(ANGL)=2583.654 | | E(DIHE)=4082.632 E(IMPR)=481.466 E(VDW )=335.545 E(ELEC)=-25652.022 | | E(HARM)=0.000 E(CDIH)=22.155 E(NCS )=0.000 E(NOE )=118.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6280.038 E(kin)=8786.885 temperature=400.033 | | Etotal =-15066.924 grad(E)=31.183 E(BOND)=2924.219 E(ANGL)=2620.477 | | E(DIHE)=4082.160 E(IMPR)=483.801 E(VDW )=365.090 E(ELEC)=-25680.050 | | E(HARM)=0.000 E(CDIH)=19.183 E(NCS )=0.000 E(NOE )=118.197 | | 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)=15.020 E(kin)=43.049 temperature=1.960 | | Etotal =42.900 grad(E)=0.143 E(BOND)=45.894 E(ANGL)=27.349 | | E(DIHE)=9.918 E(IMPR)=5.243 E(VDW )=26.582 E(ELEC)=43.337 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=7.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6076.844 E(kin)=8812.352 temperature=401.192 | | Etotal =-14889.196 grad(E)=31.395 E(BOND)=2942.798 E(ANGL)=2628.752 | | E(DIHE)=4106.542 E(IMPR)=491.976 E(VDW )=403.177 E(ELEC)=-25595.306 | | E(HARM)=0.000 E(CDIH)=20.115 E(NCS )=0.000 E(NOE )=112.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.681 E(kin)=60.733 temperature=2.765 | | Etotal =179.192 grad(E)=0.244 E(BOND)=49.115 E(ANGL)=41.550 | | E(DIHE)=20.960 E(IMPR)=29.401 E(VDW )=36.539 E(ELEC)=105.651 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=11.897 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.02175 -0.02737 -0.00766 ang. mom. [amu A/ps] : 67695.36719 423531.57894-151460.14379 kin. ener. [Kcal/mol] : 0.56389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-6621.400 E(kin)=8224.013 temperature=374.407 | | Etotal =-14845.413 grad(E)=31.061 E(BOND)=2911.638 E(ANGL)=2661.629 | | E(DIHE)=4082.632 E(IMPR)=674.052 E(VDW )=335.545 E(ELEC)=-25652.022 | | E(HARM)=0.000 E(CDIH)=22.155 E(NCS )=0.000 E(NOE )=118.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7242.240 E(kin)=8252.512 temperature=375.705 | | Etotal =-15494.752 grad(E)=30.565 E(BOND)=2835.107 E(ANGL)=2452.535 | | E(DIHE)=4105.281 E(IMPR)=513.945 E(VDW )=334.628 E(ELEC)=-25863.284 | | E(HARM)=0.000 E(CDIH)=19.850 E(NCS )=0.000 E(NOE )=107.186 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6990.848 E(kin)=8314.422 temperature=378.523 | | Etotal =-15305.270 grad(E)=30.512 E(BOND)=2855.248 E(ANGL)=2495.728 | | E(DIHE)=4096.515 E(IMPR)=539.742 E(VDW )=364.682 E(ELEC)=-25778.984 | | E(HARM)=0.000 E(CDIH)=16.333 E(NCS )=0.000 E(NOE )=105.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=197.538 E(kin)=50.762 temperature=2.311 | | Etotal =177.558 grad(E)=0.292 E(BOND)=42.522 E(ANGL)=54.700 | | E(DIHE)=9.652 E(IMPR)=39.104 E(VDW )=29.630 E(ELEC)=61.057 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=3.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7298.095 E(kin)=8232.062 temperature=374.774 | | Etotal =-15530.156 grad(E)=30.417 E(BOND)=2890.942 E(ANGL)=2402.484 | | E(DIHE)=4097.002 E(IMPR)=450.223 E(VDW )=410.847 E(ELEC)=-25892.086 | | E(HARM)=0.000 E(CDIH)=19.334 E(NCS )=0.000 E(NOE )=91.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7299.060 E(kin)=8243.148 temperature=375.279 | | Etotal =-15542.208 grad(E)=30.204 E(BOND)=2818.245 E(ANGL)=2440.620 | | E(DIHE)=4106.525 E(IMPR)=479.334 E(VDW )=400.323 E(ELEC)=-25913.953 | | E(HARM)=0.000 E(CDIH)=15.990 E(NCS )=0.000 E(NOE )=110.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.422 E(kin)=31.527 temperature=1.435 | | Etotal =32.755 grad(E)=0.163 E(BOND)=40.234 E(ANGL)=35.316 | | E(DIHE)=8.702 E(IMPR)=15.841 E(VDW )=33.173 E(ELEC)=65.284 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=9.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7144.954 E(kin)=8278.785 temperature=376.901 | | Etotal =-15423.739 grad(E)=30.358 E(BOND)=2836.746 E(ANGL)=2468.174 | | E(DIHE)=4101.520 E(IMPR)=509.538 E(VDW )=382.502 E(ELEC)=-25846.468 | | E(HARM)=0.000 E(CDIH)=16.162 E(NCS )=0.000 E(NOE )=108.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.442 E(kin)=55.275 temperature=2.516 | | Etotal =174.169 grad(E)=0.282 E(BOND)=45.340 E(ANGL)=53.655 | | E(DIHE)=10.464 E(IMPR)=42.454 E(VDW )=36.149 E(ELEC)=92.462 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=7.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 982295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7360.079 E(kin)=8278.514 temperature=376.889 | | Etotal =-15638.593 grad(E)=29.973 E(BOND)=2780.965 E(ANGL)=2358.081 | | E(DIHE)=4123.170 E(IMPR)=473.868 E(VDW )=531.118 E(ELEC)=-26032.696 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=112.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7328.880 E(kin)=8245.282 temperature=375.376 | | Etotal =-15574.162 grad(E)=30.128 E(BOND)=2808.822 E(ANGL)=2422.650 | | E(DIHE)=4105.598 E(IMPR)=489.634 E(VDW )=490.736 E(ELEC)=-26013.583 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=106.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.203 E(kin)=29.731 temperature=1.354 | | Etotal =33.438 grad(E)=0.143 E(BOND)=30.323 E(ANGL)=31.655 | | E(DIHE)=9.395 E(IMPR)=14.356 E(VDW )=28.427 E(ELEC)=50.115 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=14.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7206.263 E(kin)=8267.617 temperature=376.392 | | Etotal =-15473.880 grad(E)=30.281 E(BOND)=2827.438 E(ANGL)=2453.000 | | E(DIHE)=4102.879 E(IMPR)=502.903 E(VDW )=418.580 E(ELEC)=-25902.173 | | E(HARM)=0.000 E(CDIH)=16.085 E(NCS )=0.000 E(NOE )=107.408 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.181 E(kin)=50.803 temperature=2.313 | | Etotal =160.076 grad(E)=0.268 E(BOND)=43.014 E(ANGL)=52.094 | | E(DIHE)=10.301 E(IMPR)=36.855 E(VDW )=61.186 E(ELEC)=112.884 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=10.481 | | 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 983426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7537.115 E(kin)=8384.346 temperature=381.707 | | Etotal =-15921.462 grad(E)=29.712 E(BOND)=2765.144 E(ANGL)=2400.054 | | E(DIHE)=4095.185 E(IMPR)=525.212 E(VDW )=448.027 E(ELEC)=-26258.735 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=89.629 | | 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)=-7367.760 E(kin)=8262.159 temperature=376.144 | | Etotal =-15629.919 grad(E)=30.051 E(BOND)=2804.281 E(ANGL)=2419.812 | | E(DIHE)=4117.201 E(IMPR)=502.037 E(VDW )=495.465 E(ELEC)=-26086.128 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=103.149 | | 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)=47.451 E(kin)=54.965 temperature=2.502 | | Etotal =97.226 grad(E)=0.154 E(BOND)=29.423 E(ANGL)=34.895 | | E(DIHE)=12.644 E(IMPR)=14.895 E(VDW )=23.402 E(ELEC)=73.973 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=12.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7246.637 E(kin)=8266.253 temperature=376.330 | | Etotal =-15512.890 grad(E)=30.224 E(BOND)=2821.649 E(ANGL)=2444.703 | | E(DIHE)=4106.460 E(IMPR)=502.687 E(VDW )=437.802 E(ELEC)=-25948.162 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=106.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.289 E(kin)=51.929 temperature=2.364 | | Etotal =161.699 grad(E)=0.264 E(BOND)=41.287 E(ANGL)=50.460 | | E(DIHE)=12.570 E(IMPR)=32.777 E(VDW )=63.664 E(ELEC)=131.415 | | E(HARM)=0.000 E(CDIH)=3.923 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.01459 0.01506 0.00544 ang. mom. [amu A/ps] : 318632.34545 102445.56739 -33390.29599 kin. ener. [Kcal/mol] : 0.20657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-8088.397 E(kin)=7609.187 temperature=346.417 | | Etotal =-15697.584 grad(E)=29.649 E(BOND)=2710.180 E(ANGL)=2468.812 | | E(DIHE)=4095.185 E(IMPR)=735.297 E(VDW )=448.027 E(ELEC)=-26258.735 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=89.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 985082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8535.703 E(kin)=7600.450 temperature=346.019 | | Etotal =-16136.154 grad(E)=29.723 E(BOND)=2650.542 E(ANGL)=2363.940 | | E(DIHE)=4143.892 E(IMPR)=471.066 E(VDW )=508.271 E(ELEC)=-26395.324 | | E(HARM)=0.000 E(CDIH)=15.877 E(NCS )=0.000 E(NOE )=105.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8356.811 E(kin)=7743.073 temperature=352.512 | | Etotal =-16099.884 grad(E)=29.499 E(BOND)=2690.508 E(ANGL)=2321.565 | | E(DIHE)=4129.520 E(IMPR)=516.036 E(VDW )=537.693 E(ELEC)=-26410.343 | | E(HARM)=0.000 E(CDIH)=16.088 E(NCS )=0.000 E(NOE )=99.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.902 E(kin)=71.654 temperature=3.262 | | Etotal =164.954 grad(E)=0.392 E(BOND)=42.307 E(ANGL)=55.802 | | E(DIHE)=16.291 E(IMPR)=57.138 E(VDW )=35.375 E(ELEC)=107.707 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=9.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8559.840 E(kin)=7686.195 temperature=349.923 | | Etotal =-16246.035 grad(E)=29.719 E(BOND)=2611.418 E(ANGL)=2345.024 | | E(DIHE)=4119.769 E(IMPR)=503.535 E(VDW )=461.510 E(ELEC)=-26399.861 | | E(HARM)=0.000 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=99.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8565.149 E(kin)=7694.448 temperature=350.298 | | Etotal =-16259.597 grad(E)=29.291 E(BOND)=2652.713 E(ANGL)=2297.488 | | E(DIHE)=4130.992 E(IMPR)=468.592 E(VDW )=465.111 E(ELEC)=-26396.211 | | E(HARM)=0.000 E(CDIH)=16.034 E(NCS )=0.000 E(NOE )=105.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.173 E(kin)=50.519 temperature=2.300 | | Etotal =58.926 grad(E)=0.346 E(BOND)=40.247 E(ANGL)=39.825 | | E(DIHE)=14.213 E(IMPR)=11.894 E(VDW )=17.547 E(ELEC)=32.518 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=2.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8460.980 E(kin)=7718.760 temperature=351.405 | | Etotal =-16179.740 grad(E)=29.395 E(BOND)=2671.610 E(ANGL)=2309.526 | | E(DIHE)=4130.256 E(IMPR)=492.314 E(VDW )=501.402 E(ELEC)=-26403.277 | | E(HARM)=0.000 E(CDIH)=16.061 E(NCS )=0.000 E(NOE )=102.367 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.857 E(kin)=66.591 temperature=3.032 | | Etotal =147.371 grad(E)=0.384 E(BOND)=45.409 E(ANGL)=49.949 | | E(DIHE)=15.305 E(IMPR)=47.601 E(VDW )=45.790 E(ELEC)=79.869 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=7.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8678.411 E(kin)=7676.595 temperature=349.486 | | Etotal =-16355.006 grad(E)=29.517 E(BOND)=2638.073 E(ANGL)=2341.622 | | E(DIHE)=4111.889 E(IMPR)=491.583 E(VDW )=493.697 E(ELEC)=-26539.581 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=92.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8682.993 E(kin)=7702.398 temperature=350.660 | | Etotal =-16385.391 grad(E)=29.187 E(BOND)=2649.351 E(ANGL)=2301.452 | | E(DIHE)=4110.401 E(IMPR)=478.613 E(VDW )=525.805 E(ELEC)=-26564.070 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=96.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.533 E(kin)=48.569 temperature=2.211 | | Etotal =49.287 grad(E)=0.283 E(BOND)=21.537 E(ANGL)=39.973 | | E(DIHE)=9.987 E(IMPR)=13.543 E(VDW )=50.037 E(ELEC)=69.009 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=11.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8534.984 E(kin)=7713.306 temperature=351.157 | | Etotal =-16248.291 grad(E)=29.326 E(BOND)=2664.191 E(ANGL)=2306.835 | | E(DIHE)=4123.638 E(IMPR)=487.747 E(VDW )=509.536 E(ELEC)=-26456.874 | | E(HARM)=0.000 E(CDIH)=16.305 E(NCS )=0.000 E(NOE )=100.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.991 E(kin)=61.661 temperature=2.807 | | Etotal =157.120 grad(E)=0.367 E(BOND)=40.489 E(ANGL)=47.014 | | E(DIHE)=16.644 E(IMPR)=40.167 E(VDW )=48.628 E(ELEC)=107.636 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=9.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 987189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8751.057 E(kin)=7702.756 temperature=350.677 | | Etotal =-16453.813 grad(E)=29.158 E(BOND)=2626.544 E(ANGL)=2321.302 | | E(DIHE)=4068.212 E(IMPR)=478.465 E(VDW )=608.249 E(ELEC)=-26687.422 | | E(HARM)=0.000 E(CDIH)=12.436 E(NCS )=0.000 E(NOE )=118.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8736.133 E(kin)=7696.793 temperature=350.405 | | Etotal =-16432.926 grad(E)=29.123 E(BOND)=2644.945 E(ANGL)=2313.068 | | E(DIHE)=4085.645 E(IMPR)=485.182 E(VDW )=599.074 E(ELEC)=-26682.251 | | E(HARM)=0.000 E(CDIH)=15.398 E(NCS )=0.000 E(NOE )=106.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.043 E(kin)=40.399 temperature=1.839 | | Etotal =48.771 grad(E)=0.253 E(BOND)=30.862 E(ANGL)=32.160 | | E(DIHE)=22.325 E(IMPR)=14.061 E(VDW )=55.755 E(ELEC)=84.355 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=9.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8585.271 E(kin)=7709.178 temperature=350.969 | | Etotal =-16294.449 grad(E)=29.275 E(BOND)=2659.379 E(ANGL)=2308.393 | | E(DIHE)=4114.139 E(IMPR)=487.106 E(VDW )=531.921 E(ELEC)=-26513.219 | | E(HARM)=0.000 E(CDIH)=16.078 E(NCS )=0.000 E(NOE )=101.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.498 E(kin)=57.539 temperature=2.620 | | Etotal =159.692 grad(E)=0.353 E(BOND)=39.206 E(ANGL)=43.859 | | E(DIHE)=24.556 E(IMPR)=35.506 E(VDW )=63.670 E(ELEC)=141.393 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=9.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.00534 0.03450 0.00806 ang. mom. [amu A/ps] : 304855.79281 125326.08469 -4749.68860 kin. ener. [Kcal/mol] : 0.56532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-9051.585 E(kin)=7191.565 temperature=327.404 | | Etotal =-16243.151 grad(E)=29.196 E(BOND)=2574.992 E(ANGL)=2392.130 | | E(DIHE)=4068.212 E(IMPR)=669.851 E(VDW )=608.249 E(ELEC)=-26687.422 | | E(HARM)=0.000 E(CDIH)=12.436 E(NCS )=0.000 E(NOE )=118.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9849.904 E(kin)=7153.766 temperature=325.683 | | Etotal =-17003.671 grad(E)=28.033 E(BOND)=2488.576 E(ANGL)=2140.851 | | E(DIHE)=4102.213 E(IMPR)=474.860 E(VDW )=466.021 E(ELEC)=-26793.297 | | E(HARM)=0.000 E(CDIH)=17.464 E(NCS )=0.000 E(NOE )=99.641 | | 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)=-9556.236 E(kin)=7235.627 temperature=329.410 | | Etotal =-16791.863 grad(E)=28.365 E(BOND)=2533.735 E(ANGL)=2200.201 | | E(DIHE)=4091.832 E(IMPR)=504.606 E(VDW )=530.271 E(ELEC)=-26778.700 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=111.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.421 E(kin)=60.957 temperature=2.775 | | Etotal =184.623 grad(E)=0.278 E(BOND)=48.174 E(ANGL)=46.515 | | E(DIHE)=10.846 E(IMPR)=40.588 E(VDW )=64.147 E(ELEC)=28.302 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9921.445 E(kin)=7122.959 temperature=324.281 | | Etotal =-17044.404 grad(E)=28.048 E(BOND)=2543.992 E(ANGL)=2153.094 | | E(DIHE)=4107.255 E(IMPR)=477.713 E(VDW )=664.681 E(ELEC)=-27098.652 | | E(HARM)=0.000 E(CDIH)=11.932 E(NCS )=0.000 E(NOE )=95.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9861.406 E(kin)=7146.068 temperature=325.333 | | Etotal =-17007.473 grad(E)=28.065 E(BOND)=2490.499 E(ANGL)=2171.927 | | E(DIHE)=4095.509 E(IMPR)=489.331 E(VDW )=566.502 E(ELEC)=-26936.842 | | E(HARM)=0.000 E(CDIH)=16.911 E(NCS )=0.000 E(NOE )=98.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.265 E(kin)=34.336 temperature=1.563 | | Etotal =46.849 grad(E)=0.115 E(BOND)=33.701 E(ANGL)=36.039 | | E(DIHE)=10.481 E(IMPR)=20.392 E(VDW )=53.783 E(ELEC)=98.966 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=6.519 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9708.821 E(kin)=7190.847 temperature=327.371 | | Etotal =-16899.668 grad(E)=28.215 E(BOND)=2512.117 E(ANGL)=2186.064 | | E(DIHE)=4093.671 E(IMPR)=496.968 E(VDW )=548.387 E(ELEC)=-26857.771 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=105.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.668 E(kin)=66.728 temperature=3.038 | | Etotal =172.518 grad(E)=0.260 E(BOND)=46.857 E(ANGL)=43.944 | | E(DIHE)=10.822 E(IMPR)=33.014 E(VDW )=61.902 E(ELEC)=107.470 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=8.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9930.745 E(kin)=7206.707 temperature=328.093 | | Etotal =-17137.453 grad(E)=27.889 E(BOND)=2494.538 E(ANGL)=2108.369 | | E(DIHE)=4093.626 E(IMPR)=451.307 E(VDW )=496.429 E(ELEC)=-26911.781 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=117.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9919.102 E(kin)=7142.738 temperature=325.181 | | Etotal =-17061.839 grad(E)=27.994 E(BOND)=2487.626 E(ANGL)=2146.415 | | E(DIHE)=4104.964 E(IMPR)=457.293 E(VDW )=615.138 E(ELEC)=-26993.672 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=103.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.130 E(kin)=38.977 temperature=1.774 | | Etotal =46.893 grad(E)=0.132 E(BOND)=29.490 E(ANGL)=21.680 | | E(DIHE)=9.902 E(IMPR)=14.690 E(VDW )=54.965 E(ELEC)=57.047 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=8.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9778.914 E(kin)=7174.811 temperature=326.641 | | Etotal =-16953.725 grad(E)=28.142 E(BOND)=2503.953 E(ANGL)=2172.847 | | E(DIHE)=4097.435 E(IMPR)=483.743 E(VDW )=570.637 E(ELEC)=-26903.072 | | E(HARM)=0.000 E(CDIH)=16.128 E(NCS )=0.000 E(NOE )=104.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.520 E(kin)=63.160 temperature=2.875 | | Etotal =162.539 grad(E)=0.249 E(BOND)=43.439 E(ANGL)=42.349 | | E(DIHE)=11.794 E(IMPR)=33.888 E(VDW )=67.467 E(ELEC)=113.530 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=8.525 | | 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 992861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10046.743 E(kin)=7198.662 temperature=327.727 | | Etotal =-17245.406 grad(E)=27.867 E(BOND)=2534.769 E(ANGL)=2143.205 | | E(DIHE)=4082.403 E(IMPR)=475.884 E(VDW )=614.358 E(ELEC)=-27197.885 | | E(HARM)=0.000 E(CDIH)=15.357 E(NCS )=0.000 E(NOE )=86.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10024.430 E(kin)=7152.676 temperature=325.634 | | Etotal =-17177.106 grad(E)=27.841 E(BOND)=2471.628 E(ANGL)=2142.445 | | E(DIHE)=4087.924 E(IMPR)=480.910 E(VDW )=575.465 E(ELEC)=-27049.769 | | E(HARM)=0.000 E(CDIH)=14.540 E(NCS )=0.000 E(NOE )=99.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.663 E(kin)=42.294 temperature=1.925 | | Etotal =46.535 grad(E)=0.189 E(BOND)=33.669 E(ANGL)=25.779 | | E(DIHE)=7.343 E(IMPR)=13.930 E(VDW )=82.805 E(ELEC)=102.634 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=10.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9840.293 E(kin)=7169.277 temperature=326.389 | | Etotal =-17009.570 grad(E)=28.066 E(BOND)=2495.872 E(ANGL)=2165.247 | | E(DIHE)=4095.057 E(IMPR)=483.035 E(VDW )=571.844 E(ELEC)=-26939.746 | | E(HARM)=0.000 E(CDIH)=15.731 E(NCS )=0.000 E(NOE )=103.389 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.353 E(kin)=59.421 temperature=2.705 | | Etotal =172.370 grad(E)=0.269 E(BOND)=43.526 E(ANGL)=41.043 | | E(DIHE)=11.609 E(IMPR)=30.188 E(VDW )=71.640 E(ELEC)=127.809 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=9.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.00421 -0.01607 -0.00665 ang. mom. [amu A/ps] : 49151.55562 228436.97712 -56613.40297 kin. ener. [Kcal/mol] : 0.14100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-10544.516 E(kin)=6493.880 temperature=295.641 | | Etotal =-17038.396 grad(E)=28.038 E(BOND)=2484.808 E(ANGL)=2213.418 | | E(DIHE)=4082.403 E(IMPR)=662.641 E(VDW )=614.358 E(ELEC)=-27197.885 | | E(HARM)=0.000 E(CDIH)=15.357 E(NCS )=0.000 E(NOE )=86.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 996459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11126.231 E(kin)=6589.095 temperature=299.976 | | Etotal =-17715.327 grad(E)=27.463 E(BOND)=2407.364 E(ANGL)=2049.281 | | E(DIHE)=4110.405 E(IMPR)=450.471 E(VDW )=634.368 E(ELEC)=-27492.239 | | E(HARM)=0.000 E(CDIH)=14.166 E(NCS )=0.000 E(NOE )=110.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10875.832 E(kin)=6662.718 temperature=303.328 | | Etotal =-17538.550 grad(E)=27.450 E(BOND)=2392.673 E(ANGL)=2065.431 | | E(DIHE)=4105.900 E(IMPR)=495.287 E(VDW )=552.341 E(ELEC)=-27268.943 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=103.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.566 E(kin)=51.224 temperature=2.332 | | Etotal =193.479 grad(E)=0.231 E(BOND)=35.918 E(ANGL)=52.924 | | E(DIHE)=14.401 E(IMPR)=41.495 E(VDW )=41.064 E(ELEC)=130.316 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=9.075 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 998017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11260.053 E(kin)=6634.872 temperature=302.060 | | Etotal =-17894.925 grad(E)=27.204 E(BOND)=2387.702 E(ANGL)=1996.074 | | E(DIHE)=4107.413 E(IMPR)=463.940 E(VDW )=757.638 E(ELEC)=-27737.821 | | E(HARM)=0.000 E(CDIH)=13.771 E(NCS )=0.000 E(NOE )=116.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11183.431 E(kin)=6607.576 temperature=300.817 | | Etotal =-17791.008 grad(E)=27.143 E(BOND)=2373.140 E(ANGL)=2014.346 | | E(DIHE)=4107.165 E(IMPR)=445.530 E(VDW )=712.166 E(ELEC)=-27560.464 | | E(HARM)=0.000 E(CDIH)=12.410 E(NCS )=0.000 E(NOE )=104.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.128 E(kin)=40.725 temperature=1.854 | | Etotal =55.897 grad(E)=0.150 E(BOND)=38.036 E(ANGL)=33.846 | | E(DIHE)=5.589 E(IMPR)=12.511 E(VDW )=38.486 E(ELEC)=81.011 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=6.979 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11029.632 E(kin)=6635.147 temperature=302.072 | | Etotal =-17664.779 grad(E)=27.297 E(BOND)=2382.907 E(ANGL)=2039.888 | | E(DIHE)=4106.532 E(IMPR)=470.409 E(VDW )=632.253 E(ELEC)=-27414.704 | | E(HARM)=0.000 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=104.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=214.445 E(kin)=53.864 temperature=2.452 | | Etotal =190.297 grad(E)=0.248 E(BOND)=38.260 E(ANGL)=51.241 | | E(DIHE)=10.941 E(IMPR)=39.473 E(VDW )=89.273 E(ELEC)=181.710 | | E(HARM)=0.000 E(CDIH)=3.687 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 | ------------------------------------------------------------------------------- NBONDS: found 1000710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11344.059 E(kin)=6605.595 temperature=300.727 | | Etotal =-17949.654 grad(E)=27.135 E(BOND)=2411.449 E(ANGL)=2010.519 | | E(DIHE)=4098.361 E(IMPR)=441.269 E(VDW )=797.980 E(ELEC)=-27823.632 | | E(HARM)=0.000 E(CDIH)=15.001 E(NCS )=0.000 E(NOE )=99.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11324.405 E(kin)=6599.061 temperature=300.430 | | Etotal =-17923.467 grad(E)=27.022 E(BOND)=2364.780 E(ANGL)=2010.694 | | E(DIHE)=4101.390 E(IMPR)=455.764 E(VDW )=801.438 E(ELEC)=-27775.854 | | E(HARM)=0.000 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=101.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.903 E(kin)=32.570 temperature=1.483 | | Etotal =39.022 grad(E)=0.150 E(BOND)=35.768 E(ANGL)=23.939 | | E(DIHE)=5.049 E(IMPR)=13.536 E(VDW )=18.919 E(ELEC)=42.527 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11127.890 E(kin)=6623.118 temperature=301.525 | | Etotal =-17751.008 grad(E)=27.205 E(BOND)=2376.864 E(ANGL)=2030.157 | | E(DIHE)=4104.818 E(IMPR)=465.527 E(VDW )=688.648 E(ELEC)=-27535.087 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=103.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.155 E(kin)=50.766 temperature=2.311 | | Etotal =198.798 grad(E)=0.256 E(BOND)=38.410 E(ANGL)=46.161 | | E(DIHE)=9.705 E(IMPR)=33.875 E(VDW )=108.597 E(ELEC)=227.155 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=7.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1004612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11564.748 E(kin)=6633.599 temperature=302.002 | | Etotal =-18198.347 grad(E)=26.608 E(BOND)=2334.531 E(ANGL)=1923.568 | | E(DIHE)=4119.787 E(IMPR)=424.762 E(VDW )=948.025 E(ELEC)=-28058.100 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=92.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11489.564 E(kin)=6616.396 temperature=301.219 | | Etotal =-18105.960 grad(E)=26.866 E(BOND)=2356.633 E(ANGL)=1980.210 | | E(DIHE)=4100.789 E(IMPR)=443.842 E(VDW )=911.147 E(ELEC)=-28014.302 | | E(HARM)=0.000 E(CDIH)=13.201 E(NCS )=0.000 E(NOE )=102.520 | | 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)=68.794 E(kin)=44.776 temperature=2.038 | | Etotal =68.251 grad(E)=0.153 E(BOND)=32.872 E(ANGL)=27.701 | | E(DIHE)=9.262 E(IMPR)=12.933 E(VDW )=50.464 E(ELEC)=107.707 | | E(HARM)=0.000 E(CDIH)=2.963 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 200 steps ----------------------------- | E(kin)+E(total)=-11218.308 E(kin)=6621.438 temperature=301.448 | | Etotal =-17839.746 grad(E)=27.120 E(BOND)=2371.806 E(ANGL)=2017.670 | | E(DIHE)=4103.811 E(IMPR)=460.106 E(VDW )=744.273 E(ELEC)=-27654.891 | | E(HARM)=0.000 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=103.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=251.781 E(kin)=49.423 temperature=2.250 | | Etotal =233.299 grad(E)=0.276 E(BOND)=38.123 E(ANGL)=47.516 | | E(DIHE)=9.753 E(IMPR)=31.474 E(VDW )=136.981 E(ELEC)=290.962 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.00460 -0.01892 0.00448 ang. mom. [amu A/ps] : -89949.95551 13750.43891-194981.99505 kin. ener. [Kcal/mol] : 0.17576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-12053.246 E(kin)=5978.476 temperature=272.177 | | Etotal =-18031.721 grad(E)=26.900 E(BOND)=2291.806 E(ANGL)=1987.627 | | E(DIHE)=4119.787 E(IMPR)=570.054 E(VDW )=948.025 E(ELEC)=-28058.100 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=92.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12558.860 E(kin)=6024.737 temperature=274.283 | | Etotal =-18583.597 grad(E)=26.366 E(BOND)=2294.906 E(ANGL)=1867.089 | | E(DIHE)=4115.920 E(IMPR)=448.094 E(VDW )=889.708 E(ELEC)=-28310.405 | | E(HARM)=0.000 E(CDIH)=15.381 E(NCS )=0.000 E(NOE )=95.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12379.977 E(kin)=6103.344 temperature=277.862 | | Etotal =-18483.321 grad(E)=26.326 E(BOND)=2275.082 E(ANGL)=1879.956 | | E(DIHE)=4105.157 E(IMPR)=455.715 E(VDW )=936.299 E(ELEC)=-28249.681 | | E(HARM)=0.000 E(CDIH)=12.383 E(NCS )=0.000 E(NOE )=101.768 | | 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)=165.853 E(kin)=54.242 temperature=2.469 | | Etotal =137.947 grad(E)=0.272 E(BOND)=37.477 E(ANGL)=28.389 | | E(DIHE)=9.102 E(IMPR)=25.739 E(VDW )=18.194 E(ELEC)=84.864 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12588.918 E(kin)=6035.826 temperature=274.788 | | Etotal =-18624.744 grad(E)=26.136 E(BOND)=2299.544 E(ANGL)=1878.092 | | E(DIHE)=4101.025 E(IMPR)=441.837 E(VDW )=936.408 E(ELEC)=-28391.495 | | E(HARM)=0.000 E(CDIH)=8.079 E(NCS )=0.000 E(NOE )=101.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12595.793 E(kin)=6044.097 temperature=275.164 | | Etotal =-18639.890 grad(E)=26.090 E(BOND)=2250.681 E(ANGL)=1873.808 | | E(DIHE)=4105.758 E(IMPR)=431.526 E(VDW )=854.870 E(ELEC)=-28268.997 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=99.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.484 E(kin)=36.410 temperature=1.658 | | Etotal =39.067 grad(E)=0.159 E(BOND)=33.545 E(ANGL)=29.233 | | E(DIHE)=10.567 E(IMPR)=14.906 E(VDW )=35.351 E(ELEC)=42.646 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=4.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12487.885 E(kin)=6073.720 temperature=276.513 | | Etotal =-18561.606 grad(E)=26.208 E(BOND)=2262.881 E(ANGL)=1876.882 | | E(DIHE)=4105.457 E(IMPR)=443.621 E(VDW )=895.584 E(ELEC)=-28259.339 | | E(HARM)=0.000 E(CDIH)=12.659 E(NCS )=0.000 E(NOE )=100.648 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.229 E(kin)=54.877 temperature=2.498 | | Etotal =128.087 grad(E)=0.252 E(BOND)=37.600 E(ANGL)=28.978 | | E(DIHE)=9.867 E(IMPR)=24.262 E(VDW )=49.477 E(ELEC)=67.850 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=5.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12745.954 E(kin)=6084.291 temperature=276.994 | | Etotal =-18830.244 grad(E)=25.933 E(BOND)=2254.787 E(ANGL)=1814.883 | | E(DIHE)=4107.350 E(IMPR)=447.894 E(VDW )=895.433 E(ELEC)=-28467.365 | | E(HARM)=0.000 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=104.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12676.979 E(kin)=6061.411 temperature=275.952 | | Etotal =-18738.389 grad(E)=25.991 E(BOND)=2240.362 E(ANGL)=1843.807 | | E(DIHE)=4094.261 E(IMPR)=432.540 E(VDW )=888.729 E(ELEC)=-28350.302 | | E(HARM)=0.000 E(CDIH)=12.904 E(NCS )=0.000 E(NOE )=99.310 | | 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)=36.318 E(kin)=28.573 temperature=1.301 | | Etotal =41.137 grad(E)=0.106 E(BOND)=34.229 E(ANGL)=32.613 | | E(DIHE)=7.780 E(IMPR)=11.587 E(VDW )=38.249 E(ELEC)=58.499 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=7.881 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12550.916 E(kin)=6069.617 temperature=276.326 | | Etotal =-18620.534 grad(E)=26.136 E(BOND)=2255.375 E(ANGL)=1865.857 | | E(DIHE)=4101.725 E(IMPR)=439.927 E(VDW )=893.299 E(ELEC)=-28289.660 | | E(HARM)=0.000 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=100.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.691 E(kin)=48.099 temperature=2.190 | | Etotal =135.818 grad(E)=0.238 E(BOND)=38.023 E(ANGL)=34.021 | | E(DIHE)=10.627 E(IMPR)=21.551 E(VDW )=46.153 E(ELEC)=77.772 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=6.338 | | 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 1009741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12698.553 E(kin)=6076.714 temperature=276.649 | | Etotal =-18775.267 grad(E)=25.786 E(BOND)=2247.729 E(ANGL)=1881.557 | | E(DIHE)=4111.616 E(IMPR)=440.748 E(VDW )=931.020 E(ELEC)=-28486.420 | | E(HARM)=0.000 E(CDIH)=10.206 E(NCS )=0.000 E(NOE )=88.278 | | 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)=-12703.504 E(kin)=6033.622 temperature=274.687 | | Etotal =-18737.126 grad(E)=25.971 E(BOND)=2246.041 E(ANGL)=1868.359 | | E(DIHE)=4104.289 E(IMPR)=435.553 E(VDW )=894.541 E(ELEC)=-28394.797 | | E(HARM)=0.000 E(CDIH)=11.950 E(NCS )=0.000 E(NOE )=96.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.598 E(kin)=30.971 temperature=1.410 | | Etotal =39.826 grad(E)=0.126 E(BOND)=27.952 E(ANGL)=26.068 | | E(DIHE)=5.769 E(IMPR)=11.071 E(VDW )=32.424 E(ELEC)=57.523 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=4.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12589.063 E(kin)=6060.619 temperature=275.916 | | Etotal =-18649.682 grad(E)=26.095 E(BOND)=2253.041 E(ANGL)=1866.482 | | E(DIHE)=4102.366 E(IMPR)=438.834 E(VDW )=893.610 E(ELEC)=-28315.944 | | E(HARM)=0.000 E(CDIH)=12.543 E(NCS )=0.000 E(NOE )=99.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.242 E(kin)=47.094 temperature=2.144 | | Etotal =129.539 grad(E)=0.227 E(BOND)=36.000 E(ANGL)=32.236 | | E(DIHE)=9.708 E(IMPR)=19.560 E(VDW )=43.136 E(ELEC)=86.234 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.00243 -0.02127 0.00062 ang. mom. [amu A/ps] : -88029.64790 -99700.08457-272569.37454 kin. ener. [Kcal/mol] : 0.20196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-13047.979 E(kin)=5557.325 temperature=253.003 | | Etotal =-18605.305 grad(E)=26.292 E(BOND)=2207.054 E(ANGL)=1950.583 | | E(DIHE)=4111.616 E(IMPR)=582.359 E(VDW )=931.020 E(ELEC)=-28486.420 | | E(HARM)=0.000 E(CDIH)=10.206 E(NCS )=0.000 E(NOE )=88.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13848.597 E(kin)=5523.951 temperature=251.484 | | Etotal =-19372.548 grad(E)=25.157 E(BOND)=2158.261 E(ANGL)=1715.634 | | E(DIHE)=4110.107 E(IMPR)=413.019 E(VDW )=912.496 E(ELEC)=-28806.298 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=115.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13531.978 E(kin)=5588.932 temperature=254.442 | | Etotal =-19120.911 grad(E)=25.440 E(BOND)=2165.983 E(ANGL)=1776.431 | | E(DIHE)=4109.841 E(IMPR)=434.447 E(VDW )=885.585 E(ELEC)=-28603.741 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=98.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.218 E(kin)=46.715 temperature=2.127 | | Etotal =199.789 grad(E)=0.312 E(BOND)=30.804 E(ANGL)=53.641 | | E(DIHE)=7.809 E(IMPR)=32.006 E(VDW )=30.094 E(ELEC)=114.289 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=8.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13967.403 E(kin)=5507.609 temperature=250.740 | | Etotal =-19475.012 grad(E)=24.970 E(BOND)=2132.565 E(ANGL)=1717.654 | | E(DIHE)=4122.194 E(IMPR)=402.528 E(VDW )=1071.662 E(ELEC)=-29038.560 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=101.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13912.944 E(kin)=5504.715 temperature=250.608 | | Etotal =-19417.659 grad(E)=25.034 E(BOND)=2127.763 E(ANGL)=1735.802 | | E(DIHE)=4113.247 E(IMPR)=400.902 E(VDW )=977.619 E(ELEC)=-28885.415 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=99.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.677 E(kin)=29.980 temperature=1.365 | | Etotal =36.515 grad(E)=0.119 E(BOND)=36.609 E(ANGL)=25.138 | | E(DIHE)=4.776 E(IMPR)=10.990 E(VDW )=44.796 E(ELEC)=72.290 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=6.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13722.461 E(kin)=5546.823 temperature=252.525 | | Etotal =-19269.285 grad(E)=25.237 E(BOND)=2146.873 E(ANGL)=1756.117 | | E(DIHE)=4111.544 E(IMPR)=417.674 E(VDW )=931.602 E(ELEC)=-28744.578 | | E(HARM)=0.000 E(CDIH)=12.401 E(NCS )=0.000 E(NOE )=99.083 | | 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 100 steps ----------------------- | E(kin)+E(total)=253.016 E(kin)=57.565 temperature=2.621 | | Etotal =206.493 grad(E)=0.311 E(BOND)=38.855 E(ANGL)=46.554 | | E(DIHE)=6.693 E(IMPR)=29.222 E(VDW )=59.781 E(ELEC)=170.232 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=7.694 | | 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 1016316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13945.115 E(kin)=5522.693 temperature=251.427 | | Etotal =-19467.808 grad(E)=25.069 E(BOND)=2137.064 E(ANGL)=1701.931 | | E(DIHE)=4108.667 E(IMPR)=414.199 E(VDW )=1051.736 E(ELEC)=-28994.426 | | E(HARM)=0.000 E(CDIH)=15.274 E(NCS )=0.000 E(NOE )=97.748 | | 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)=-13952.157 E(kin)=5489.288 temperature=249.906 | | Etotal =-19441.445 grad(E)=25.014 E(BOND)=2119.969 E(ANGL)=1719.881 | | E(DIHE)=4113.993 E(IMPR)=399.648 E(VDW )=1062.877 E(ELEC)=-28966.235 | | E(HARM)=0.000 E(CDIH)=11.755 E(NCS )=0.000 E(NOE )=96.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.189 E(kin)=26.844 temperature=1.222 | | Etotal =28.017 grad(E)=0.157 E(BOND)=25.827 E(ANGL)=20.485 | | E(DIHE)=8.997 E(IMPR)=11.504 E(VDW )=18.461 E(ELEC)=32.926 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13799.027 E(kin)=5527.645 temperature=251.652 | | Etotal =-19326.672 grad(E)=25.163 E(BOND)=2137.905 E(ANGL)=1744.038 | | E(DIHE)=4112.360 E(IMPR)=411.665 E(VDW )=975.360 E(ELEC)=-28818.464 | | E(HARM)=0.000 E(CDIH)=12.185 E(NCS )=0.000 E(NOE )=98.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.368 E(kin)=56.435 temperature=2.569 | | Etotal =187.815 grad(E)=0.289 E(BOND)=37.279 E(ANGL)=43.319 | | E(DIHE)=7.628 E(IMPR)=26.184 E(VDW )=79.534 E(ELEC)=174.925 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=6.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1018726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14058.396 E(kin)=5514.390 temperature=251.049 | | Etotal =-19572.786 grad(E)=24.871 E(BOND)=2101.476 E(ANGL)=1730.768 | | E(DIHE)=4096.975 E(IMPR)=403.642 E(VDW )=991.417 E(ELEC)=-29003.224 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=92.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14030.032 E(kin)=5505.344 temperature=250.637 | | Etotal =-19535.375 grad(E)=24.940 E(BOND)=2115.092 E(ANGL)=1723.395 | | E(DIHE)=4105.035 E(IMPR)=408.111 E(VDW )=1028.340 E(ELEC)=-29026.394 | | E(HARM)=0.000 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=97.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.362 E(kin)=32.625 temperature=1.485 | | Etotal =35.471 grad(E)=0.139 E(BOND)=28.314 E(ANGL)=23.339 | | E(DIHE)=10.272 E(IMPR)=12.956 E(VDW )=24.850 E(ELEC)=30.891 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=8.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13856.778 E(kin)=5522.070 temperature=251.398 | | Etotal =-19378.848 grad(E)=25.107 E(BOND)=2132.202 E(ANGL)=1738.877 | | E(DIHE)=4110.529 E(IMPR)=410.777 E(VDW )=988.605 E(ELEC)=-28870.446 | | E(HARM)=0.000 E(CDIH)=12.542 E(NCS )=0.000 E(NOE )=98.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.082 E(kin)=52.422 temperature=2.387 | | Etotal =186.915 grad(E)=0.277 E(BOND)=36.610 E(ANGL)=40.292 | | E(DIHE)=8.948 E(IMPR)=23.633 E(VDW )=73.654 E(ELEC)=176.902 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=7.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.00445 -0.01876 0.02137 ang. mom. [amu A/ps] : -52445.14739 144111.91716 56888.68425 kin. ener. [Kcal/mol] : 0.36468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-14535.370 E(kin)=4879.142 temperature=222.128 | | Etotal =-19414.512 grad(E)=25.675 E(BOND)=2062.759 E(ANGL)=1793.868 | | E(DIHE)=4096.975 E(IMPR)=537.532 E(VDW )=991.417 E(ELEC)=-29003.224 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=92.487 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1021616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15081.996 E(kin)=5010.243 temperature=228.097 | | Etotal =-20092.239 grad(E)=24.195 E(BOND)=2014.147 E(ANGL)=1573.746 | | E(DIHE)=4093.620 E(IMPR)=385.573 E(VDW )=998.678 E(ELEC)=-29253.838 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=82.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14851.365 E(kin)=5010.113 temperature=228.091 | | Etotal =-19861.478 grad(E)=24.752 E(BOND)=2035.458 E(ANGL)=1647.752 | | E(DIHE)=4104.165 E(IMPR)=406.715 E(VDW )=998.713 E(ELEC)=-29156.827 | | E(HARM)=0.000 E(CDIH)=13.300 E(NCS )=0.000 E(NOE )=89.246 | | 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)=184.862 E(kin)=43.341 temperature=1.973 | | Etotal =169.458 grad(E)=0.269 E(BOND)=31.792 E(ANGL)=48.489 | | E(DIHE)=7.252 E(IMPR)=21.148 E(VDW )=28.094 E(ELEC)=77.142 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=4.901 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1023089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15254.315 E(kin)=4930.369 temperature=224.461 | | Etotal =-20184.684 grad(E)=24.163 E(BOND)=2010.231 E(ANGL)=1598.817 | | E(DIHE)=4098.094 E(IMPR)=387.084 E(VDW )=1088.566 E(ELEC)=-29478.066 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=101.208 | | 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)=-15190.591 E(kin)=4961.678 temperature=225.886 | | Etotal =-20152.270 grad(E)=24.334 E(BOND)=2001.768 E(ANGL)=1580.232 | | E(DIHE)=4100.466 E(IMPR)=386.925 E(VDW )=1085.519 E(ELEC)=-29414.689 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=94.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.558 E(kin)=24.158 temperature=1.100 | | Etotal =37.617 grad(E)=0.173 E(BOND)=19.574 E(ANGL)=21.401 | | E(DIHE)=4.365 E(IMPR)=12.940 E(VDW )=44.520 E(ELEC)=70.859 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=7.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15020.978 E(kin)=4985.896 temperature=226.988 | | Etotal =-20006.874 grad(E)=24.543 E(BOND)=2018.613 E(ANGL)=1613.992 | | E(DIHE)=4102.315 E(IMPR)=396.820 E(VDW )=1042.116 E(ELEC)=-29285.758 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=92.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.343 E(kin)=42.632 temperature=1.941 | | Etotal =190.277 grad(E)=0.308 E(BOND)=31.316 E(ANGL)=50.441 | | E(DIHE)=6.265 E(IMPR)=20.131 E(VDW )=57.179 E(ELEC)=148.691 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=7.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1024173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15324.790 E(kin)=4949.404 temperature=225.327 | | Etotal =-20274.194 grad(E)=24.297 E(BOND)=1986.790 E(ANGL)=1585.122 | | E(DIHE)=4111.721 E(IMPR)=368.435 E(VDW )=1094.129 E(ELEC)=-29531.180 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=98.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15299.981 E(kin)=4952.456 temperature=225.466 | | Etotal =-20252.437 grad(E)=24.203 E(BOND)=1985.162 E(ANGL)=1582.216 | | E(DIHE)=4107.262 E(IMPR)=389.998 E(VDW )=1097.320 E(ELEC)=-29520.457 | | E(HARM)=0.000 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=94.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.803 E(kin)=26.258 temperature=1.195 | | Etotal =27.800 grad(E)=0.205 E(BOND)=16.674 E(ANGL)=21.867 | | E(DIHE)=4.385 E(IMPR)=11.657 E(VDW )=13.445 E(ELEC)=31.915 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15113.979 E(kin)=4974.749 temperature=226.481 | | Etotal =-20088.728 grad(E)=24.430 E(BOND)=2007.463 E(ANGL)=1603.400 | | E(DIHE)=4103.964 E(IMPR)=394.546 E(VDW )=1060.517 E(ELEC)=-29363.991 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=92.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.497 E(kin)=41.109 temperature=1.872 | | Etotal =194.409 grad(E)=0.321 E(BOND)=31.546 E(ANGL)=45.607 | | E(DIHE)=6.165 E(IMPR)=18.050 E(VDW )=54.010 E(ELEC)=165.287 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=6.856 | | 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 1026214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15329.638 E(kin)=4908.687 temperature=223.473 | | Etotal =-20238.325 grad(E)=24.257 E(BOND)=1987.928 E(ANGL)=1617.005 | | E(DIHE)=4112.994 E(IMPR)=391.770 E(VDW )=1204.548 E(ELEC)=-29656.092 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=94.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15317.356 E(kin)=4941.148 temperature=224.951 | | Etotal =-20258.504 grad(E)=24.179 E(BOND)=1993.497 E(ANGL)=1578.118 | | E(DIHE)=4114.817 E(IMPR)=390.531 E(VDW )=1185.597 E(ELEC)=-29627.561 | | E(HARM)=0.000 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=94.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.999 E(kin)=27.962 temperature=1.273 | | Etotal =30.724 grad(E)=0.117 E(BOND)=16.267 E(ANGL)=19.666 | | E(DIHE)=5.815 E(IMPR)=14.054 E(VDW )=38.534 E(ELEC)=50.987 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=4.682 | | 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)=-15164.823 E(kin)=4966.349 temperature=226.099 | | Etotal =-20131.172 grad(E)=24.367 E(BOND)=2003.971 E(ANGL)=1597.080 | | E(DIHE)=4106.678 E(IMPR)=393.542 E(VDW )=1091.787 E(ELEC)=-29429.884 | | E(HARM)=0.000 E(CDIH)=12.426 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.499 E(kin)=40.922 temperature=1.863 | | Etotal =184.355 grad(E)=0.304 E(BOND)=29.139 E(ANGL)=42.149 | | E(DIHE)=7.684 E(IMPR)=17.227 E(VDW )=74.111 E(ELEC)=184.838 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=6.410 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.00216 -0.00403 -0.01999 ang. mom. [amu A/ps] :-119985.64745 -54739.51263-176395.30437 kin. ener. [Kcal/mol] : 0.18512 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-15716.387 E(kin)=4463.933 temperature=203.225 | | Etotal =-20180.319 grad(E)=24.447 E(BOND)=1955.012 E(ANGL)=1677.171 | | E(DIHE)=4112.994 E(IMPR)=422.527 E(VDW )=1204.548 E(ELEC)=-29656.092 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=94.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16459.726 E(kin)=4466.142 temperature=203.326 | | Etotal =-20925.867 grad(E)=22.775 E(BOND)=1856.734 E(ANGL)=1468.701 | | E(DIHE)=4117.634 E(IMPR)=358.868 E(VDW )=1232.628 E(ELEC)=-30065.238 | | E(HARM)=0.000 E(CDIH)=14.194 E(NCS )=0.000 E(NOE )=90.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16164.291 E(kin)=4483.126 temperature=204.099 | | Etotal =-20647.417 grad(E)=23.299 E(BOND)=1902.424 E(ANGL)=1505.648 | | E(DIHE)=4109.289 E(IMPR)=369.545 E(VDW )=1183.467 E(ELEC)=-29827.754 | | E(HARM)=0.000 E(CDIH)=11.495 E(NCS )=0.000 E(NOE )=98.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.879 E(kin)=37.412 temperature=1.703 | | Etotal =197.747 grad(E)=0.307 E(BOND)=31.660 E(ANGL)=46.484 | | E(DIHE)=5.779 E(IMPR)=16.214 E(VDW )=17.214 E(ELEC)=127.624 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=4.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16561.218 E(kin)=4419.932 temperature=201.222 | | Etotal =-20981.149 grad(E)=22.749 E(BOND)=1857.642 E(ANGL)=1463.559 | | E(DIHE)=4097.077 E(IMPR)=373.147 E(VDW )=1301.461 E(ELEC)=-30178.622 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=96.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16519.114 E(kin)=4404.332 temperature=200.512 | | Etotal =-20923.446 grad(E)=22.853 E(BOND)=1863.956 E(ANGL)=1458.343 | | E(DIHE)=4105.649 E(IMPR)=353.356 E(VDW )=1259.479 E(ELEC)=-30068.450 | | E(HARM)=0.000 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=92.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.969 E(kin)=23.796 temperature=1.083 | | Etotal =28.285 grad(E)=0.168 E(BOND)=17.917 E(ANGL)=24.787 | | E(DIHE)=10.657 E(IMPR)=8.105 E(VDW )=21.740 E(ELEC)=33.054 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=4.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16341.703 E(kin)=4443.729 temperature=202.306 | | Etotal =-20785.431 grad(E)=23.076 E(BOND)=1883.190 E(ANGL)=1481.996 | | E(DIHE)=4107.469 E(IMPR)=361.450 E(VDW )=1221.473 E(ELEC)=-29948.102 | | E(HARM)=0.000 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=95.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.054 E(kin)=50.349 temperature=2.292 | | Etotal =197.484 grad(E)=0.333 E(BOND)=32.119 E(ANGL)=44.125 | | E(DIHE)=8.763 E(IMPR)=15.160 E(VDW )=42.766 E(ELEC)=152.230 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=5.228 | | 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 1031516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16654.160 E(kin)=4387.865 temperature=199.762 | | Etotal =-21042.025 grad(E)=22.637 E(BOND)=1867.679 E(ANGL)=1443.019 | | E(DIHE)=4096.036 E(IMPR)=350.780 E(VDW )=1275.546 E(ELEC)=-30179.535 | | E(HARM)=0.000 E(CDIH)=15.359 E(NCS )=0.000 E(NOE )=89.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16634.950 E(kin)=4403.983 temperature=200.496 | | Etotal =-21038.934 grad(E)=22.687 E(BOND)=1860.862 E(ANGL)=1446.972 | | E(DIHE)=4099.398 E(IMPR)=349.774 E(VDW )=1284.473 E(ELEC)=-30193.948 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=100.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.531 E(kin)=22.639 temperature=1.031 | | Etotal =25.471 grad(E)=0.126 E(BOND)=19.771 E(ANGL)=20.179 | | E(DIHE)=5.025 E(IMPR)=10.424 E(VDW )=18.404 E(ELEC)=28.935 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16439.452 E(kin)=4430.480 temperature=201.703 | | Etotal =-20869.932 grad(E)=22.946 E(BOND)=1875.747 E(ANGL)=1470.321 | | E(DIHE)=4104.779 E(IMPR)=357.558 E(VDW )=1242.473 E(ELEC)=-30030.051 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=97.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.748 E(kin)=47.031 temperature=2.141 | | Etotal =201.239 grad(E)=0.336 E(BOND)=30.477 E(ANGL)=41.308 | | E(DIHE)=8.608 E(IMPR)=14.823 E(VDW )=47.055 E(ELEC)=170.762 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=5.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16628.052 E(kin)=4381.192 temperature=199.459 | | Etotal =-21009.244 grad(E)=22.606 E(BOND)=1860.929 E(ANGL)=1453.995 | | E(DIHE)=4108.453 E(IMPR)=356.993 E(VDW )=1320.569 E(ELEC)=-30222.880 | | E(HARM)=0.000 E(CDIH)=16.159 E(NCS )=0.000 E(NOE )=96.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16629.539 E(kin)=4389.084 temperature=199.818 | | Etotal =-21018.622 grad(E)=22.675 E(BOND)=1851.349 E(ANGL)=1456.616 | | E(DIHE)=4098.085 E(IMPR)=352.007 E(VDW )=1288.971 E(ELEC)=-30165.225 | | E(HARM)=0.000 E(CDIH)=10.674 E(NCS )=0.000 E(NOE )=88.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.242 E(kin)=22.712 temperature=1.034 | | Etotal =23.697 grad(E)=0.099 E(BOND)=20.922 E(ANGL)=12.909 | | E(DIHE)=7.487 E(IMPR)=9.617 E(VDW )=17.667 E(ELEC)=35.661 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16486.974 E(kin)=4420.131 temperature=201.231 | | Etotal =-20907.105 grad(E)=22.878 E(BOND)=1869.648 E(ANGL)=1466.895 | | E(DIHE)=4103.105 E(IMPR)=356.171 E(VDW )=1254.098 E(ELEC)=-30063.844 | | E(HARM)=0.000 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=95.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.478 E(kin)=45.926 temperature=2.091 | | Etotal =186.168 grad(E)=0.318 E(BOND)=30.293 E(ANGL)=36.832 | | E(DIHE)=8.831 E(IMPR)=13.918 E(VDW )=46.304 E(ELEC)=160.043 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=6.367 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.03359 -0.01960 -0.03888 ang. mom. [amu A/ps] : 155766.32469 25380.31159 -659.99986 kin. ener. [Kcal/mol] : 1.33136 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-17136.098 E(kin)=3835.886 temperature=174.633 | | Etotal =-20971.984 grad(E)=22.666 E(BOND)=1830.131 E(ANGL)=1509.185 | | E(DIHE)=4108.453 E(IMPR)=369.860 E(VDW )=1320.569 E(ELEC)=-30222.880 | | E(HARM)=0.000 E(CDIH)=16.159 E(NCS )=0.000 E(NOE )=96.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17700.947 E(kin)=3860.237 temperature=175.742 | | Etotal =-21561.184 grad(E)=21.427 E(BOND)=1775.186 E(ANGL)=1307.049 | | E(DIHE)=4092.060 E(IMPR)=318.467 E(VDW )=1285.987 E(ELEC)=-30439.760 | | E(HARM)=0.000 E(CDIH)=10.020 E(NCS )=0.000 E(NOE )=89.806 | | 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)=-17496.323 E(kin)=3913.163 temperature=178.151 | | Etotal =-21409.486 grad(E)=21.679 E(BOND)=1769.547 E(ANGL)=1353.750 | | E(DIHE)=4097.684 E(IMPR)=326.599 E(VDW )=1281.991 E(ELEC)=-30339.240 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=89.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.701 E(kin)=42.892 temperature=1.953 | | Etotal =139.821 grad(E)=0.303 E(BOND)=31.669 E(ANGL)=41.449 | | E(DIHE)=11.287 E(IMPR)=10.595 E(VDW )=10.444 E(ELEC)=70.821 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1035718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17826.683 E(kin)=3862.888 temperature=175.862 | | Etotal =-21689.571 grad(E)=21.058 E(BOND)=1784.747 E(ANGL)=1294.316 | | E(DIHE)=4099.630 E(IMPR)=332.598 E(VDW )=1398.141 E(ELEC)=-30697.180 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=88.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17775.934 E(kin)=3858.703 temperature=175.672 | | Etotal =-21634.637 grad(E)=21.284 E(BOND)=1737.772 E(ANGL)=1322.194 | | E(DIHE)=4103.581 E(IMPR)=324.139 E(VDW )=1349.936 E(ELEC)=-30578.463 | | E(HARM)=0.000 E(CDIH)=12.370 E(NCS )=0.000 E(NOE )=93.835 | | 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)=42.930 E(kin)=25.015 temperature=1.139 | | Etotal =46.626 grad(E)=0.252 E(BOND)=24.991 E(ANGL)=17.184 | | E(DIHE)=4.167 E(IMPR)=9.321 E(VDW )=22.269 E(ELEC)=73.326 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17636.129 E(kin)=3885.933 temperature=176.911 | | Etotal =-21522.061 grad(E)=21.481 E(BOND)=1753.659 E(ANGL)=1337.972 | | E(DIHE)=4100.632 E(IMPR)=325.369 E(VDW )=1315.963 E(ELEC)=-30458.852 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=91.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.637 E(kin)=44.432 temperature=2.023 | | Etotal =153.412 grad(E)=0.341 E(BOND)=32.652 E(ANGL)=35.434 | | E(DIHE)=9.004 E(IMPR)=10.054 E(VDW )=38.166 E(ELEC)=139.654 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1037285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17882.991 E(kin)=3837.761 temperature=174.718 | | Etotal =-21720.752 grad(E)=21.210 E(BOND)=1729.338 E(ANGL)=1276.750 | | E(DIHE)=4115.834 E(IMPR)=321.856 E(VDW )=1325.566 E(ELEC)=-30594.772 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=92.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17854.935 E(kin)=3850.830 temperature=175.313 | | Etotal =-21705.765 grad(E)=21.168 E(BOND)=1722.884 E(ANGL)=1324.215 | | E(DIHE)=4106.907 E(IMPR)=317.626 E(VDW )=1328.775 E(ELEC)=-30608.633 | | E(HARM)=0.000 E(CDIH)=11.023 E(NCS )=0.000 E(NOE )=91.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.720 E(kin)=17.779 temperature=0.809 | | Etotal =21.245 grad(E)=0.139 E(BOND)=15.816 E(ANGL)=19.021 | | E(DIHE)=12.652 E(IMPR)=11.243 E(VDW )=41.056 E(ELEC)=35.767 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17709.064 E(kin)=3874.232 temperature=176.379 | | Etotal =-21583.296 grad(E)=21.377 E(BOND)=1743.401 E(ANGL)=1333.387 | | E(DIHE)=4102.724 E(IMPR)=322.788 E(VDW )=1320.234 E(ELEC)=-30508.779 | | E(HARM)=0.000 E(CDIH)=11.520 E(NCS )=0.000 E(NOE )=91.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.861 E(kin)=41.174 temperature=1.874 | | Etotal =152.774 grad(E)=0.325 E(BOND)=31.696 E(ANGL)=31.618 | | E(DIHE)=10.778 E(IMPR)=11.084 E(VDW )=39.616 E(ELEC)=135.698 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=3.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17851.896 E(kin)=3889.376 temperature=177.068 | | Etotal =-21741.272 grad(E)=21.185 E(BOND)=1697.809 E(ANGL)=1313.463 | | E(DIHE)=4111.652 E(IMPR)=340.469 E(VDW )=1353.868 E(ELEC)=-30656.079 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=88.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17860.447 E(kin)=3841.280 temperature=174.879 | | Etotal =-21701.727 grad(E)=21.176 E(BOND)=1724.666 E(ANGL)=1294.147 | | E(DIHE)=4115.590 E(IMPR)=321.369 E(VDW )=1350.378 E(ELEC)=-30608.572 | | E(HARM)=0.000 E(CDIH)=10.490 E(NCS )=0.000 E(NOE )=90.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.080 E(kin)=19.296 temperature=0.878 | | Etotal =18.973 grad(E)=0.141 E(BOND)=26.688 E(ANGL)=17.896 | | E(DIHE)=4.886 E(IMPR)=15.558 E(VDW )=16.449 E(ELEC)=25.962 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=3.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17746.910 E(kin)=3865.994 temperature=176.004 | | Etotal =-21612.904 grad(E)=21.327 E(BOND)=1738.717 E(ANGL)=1323.577 | | E(DIHE)=4105.940 E(IMPR)=322.433 E(VDW )=1327.770 E(ELEC)=-30533.727 | | E(HARM)=0.000 E(CDIH)=11.262 E(NCS )=0.000 E(NOE )=91.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.054 E(kin)=39.600 temperature=1.803 | | Etotal =142.214 grad(E)=0.303 E(BOND)=31.581 E(ANGL)=33.445 | | E(DIHE)=11.141 E(IMPR)=12.370 E(VDW )=37.618 E(ELEC)=125.882 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=3.746 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.01722 0.01888 -0.03014 ang. mom. [amu A/ps] :-222925.15978 -27887.45744 105471.06966 kin. ener. [Kcal/mol] : 0.68748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-18395.256 E(kin)=3294.698 temperature=149.995 | | Etotal =-21689.954 grad(E)=21.363 E(BOND)=1683.151 E(ANGL)=1364.446 | | E(DIHE)=4111.652 E(IMPR)=355.462 E(VDW )=1353.868 E(ELEC)=-30656.079 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=88.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18962.964 E(kin)=3301.362 temperature=150.298 | | Etotal =-22264.326 grad(E)=20.025 E(BOND)=1619.548 E(ANGL)=1197.233 | | E(DIHE)=4105.861 E(IMPR)=286.042 E(VDW )=1380.729 E(ELEC)=-30964.494 | | E(HARM)=0.000 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=98.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18768.087 E(kin)=3363.743 temperature=153.138 | | Etotal =-22131.829 grad(E)=20.180 E(BOND)=1617.695 E(ANGL)=1212.243 | | E(DIHE)=4111.409 E(IMPR)=294.905 E(VDW )=1339.645 E(ELEC)=-30808.554 | | E(HARM)=0.000 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=91.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.039 E(kin)=47.241 temperature=2.151 | | Etotal =139.834 grad(E)=0.321 E(BOND)=26.297 E(ANGL)=34.292 | | E(DIHE)=5.845 E(IMPR)=15.435 E(VDW )=12.865 E(ELEC)=79.092 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19044.239 E(kin)=3344.422 temperature=152.259 | | Etotal =-22388.661 grad(E)=19.579 E(BOND)=1601.016 E(ANGL)=1162.532 | | E(DIHE)=4092.439 E(IMPR)=294.920 E(VDW )=1401.357 E(ELEC)=-31038.981 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=89.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19005.740 E(kin)=3305.132 temperature=150.470 | | Etotal =-22310.872 grad(E)=19.833 E(BOND)=1600.256 E(ANGL)=1192.153 | | E(DIHE)=4098.657 E(IMPR)=279.184 E(VDW )=1440.773 E(ELEC)=-31025.925 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=94.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.257 E(kin)=23.775 temperature=1.082 | | Etotal =28.553 grad(E)=0.159 E(BOND)=20.251 E(ANGL)=18.803 | | E(DIHE)=10.893 E(IMPR)=8.560 E(VDW )=22.107 E(ELEC)=24.384 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=4.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18886.913 E(kin)=3334.437 temperature=151.804 | | Etotal =-22221.351 grad(E)=20.006 E(BOND)=1608.975 E(ANGL)=1202.198 | | E(DIHE)=4105.033 E(IMPR)=287.044 E(VDW )=1390.209 E(ELEC)=-30917.239 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=93.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.963 E(kin)=47.511 temperature=2.163 | | Etotal =134.902 grad(E)=0.307 E(BOND)=25.036 E(ANGL)=29.422 | | E(DIHE)=10.820 E(IMPR)=14.749 E(VDW )=53.701 E(ELEC)=123.441 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=4.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1043969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19086.121 E(kin)=3315.729 temperature=150.952 | | Etotal =-22401.850 grad(E)=19.742 E(BOND)=1604.294 E(ANGL)=1170.710 | | E(DIHE)=4108.983 E(IMPR)=282.981 E(VDW )=1379.296 E(ELEC)=-31039.811 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=85.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19083.318 E(kin)=3299.735 temperature=150.224 | | Etotal =-22383.054 grad(E)=19.738 E(BOND)=1591.557 E(ANGL)=1172.471 | | E(DIHE)=4103.305 E(IMPR)=285.589 E(VDW )=1396.603 E(ELEC)=-31031.304 | | E(HARM)=0.000 E(CDIH)=11.224 E(NCS )=0.000 E(NOE )=87.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.696 E(kin)=21.675 temperature=0.987 | | Etotal =21.637 grad(E)=0.134 E(BOND)=24.948 E(ANGL)=14.875 | | E(DIHE)=6.463 E(IMPR)=12.784 E(VDW )=23.817 E(ELEC)=29.493 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=3.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18952.382 E(kin)=3322.870 temperature=151.277 | | Etotal =-22275.252 grad(E)=19.917 E(BOND)=1603.169 E(ANGL)=1192.289 | | E(DIHE)=4104.457 E(IMPR)=286.559 E(VDW )=1392.341 E(ELEC)=-30955.261 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=91.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.371 E(kin)=43.921 temperature=2.000 | | Etotal =134.533 grad(E)=0.291 E(BOND)=26.321 E(ANGL)=29.107 | | E(DIHE)=9.625 E(IMPR)=14.141 E(VDW )=46.051 E(ELEC)=115.497 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19101.280 E(kin)=3285.387 temperature=149.571 | | Etotal =-22386.666 grad(E)=19.885 E(BOND)=1614.300 E(ANGL)=1178.400 | | E(DIHE)=4103.436 E(IMPR)=296.683 E(VDW )=1548.243 E(ELEC)=-31224.866 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=88.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19099.156 E(kin)=3296.144 temperature=150.061 | | Etotal =-22395.300 grad(E)=19.705 E(BOND)=1595.542 E(ANGL)=1178.385 | | E(DIHE)=4110.264 E(IMPR)=283.945 E(VDW )=1465.869 E(ELEC)=-31123.341 | | E(HARM)=0.000 E(CDIH)=9.780 E(NCS )=0.000 E(NOE )=84.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.782 E(kin)=14.540 temperature=0.662 | | Etotal =15.303 grad(E)=0.122 E(BOND)=19.092 E(ANGL)=14.048 | | E(DIHE)=3.048 E(IMPR)=8.267 E(VDW )=44.972 E(ELEC)=58.875 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=4.307 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18989.075 E(kin)=3316.189 temperature=150.973 | | Etotal =-22305.264 grad(E)=19.864 E(BOND)=1601.263 E(ANGL)=1188.813 | | E(DIHE)=4105.909 E(IMPR)=285.906 E(VDW )=1410.723 E(ELEC)=-30997.281 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=89.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.099 E(kin)=40.417 temperature=1.840 | | Etotal =127.808 grad(E)=0.275 E(BOND)=24.932 E(ANGL)=26.852 | | E(DIHE)=8.839 E(IMPR)=12.975 E(VDW )=55.766 E(ELEC)=127.155 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=5.623 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.02191 -0.01049 -0.01172 ang. mom. [amu A/ps] :-100668.49199 183281.07210 60866.93319 kin. ener. [Kcal/mol] : 0.32040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-19571.459 E(kin)=2757.464 temperature=125.537 | | Etotal =-22328.923 grad(E)=20.097 E(BOND)=1614.300 E(ANGL)=1227.501 | | E(DIHE)=4103.436 E(IMPR)=305.326 E(VDW )=1548.243 E(ELEC)=-31224.866 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=88.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1047724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20247.326 E(kin)=2774.687 temperature=126.321 | | Etotal =-23022.013 grad(E)=18.128 E(BOND)=1505.580 E(ANGL)=1067.897 | | E(DIHE)=4098.620 E(IMPR)=249.763 E(VDW )=1477.301 E(ELEC)=-31510.418 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=81.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19981.549 E(kin)=2827.514 temperature=128.726 | | Etotal =-22809.063 grad(E)=18.710 E(BOND)=1512.562 E(ANGL)=1092.243 | | E(DIHE)=4102.495 E(IMPR)=265.999 E(VDW )=1484.449 E(ELEC)=-31363.553 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=87.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=205.019 E(kin)=39.642 temperature=1.805 | | Etotal =175.252 grad(E)=0.377 E(BOND)=34.299 E(ANGL)=39.375 | | E(DIHE)=5.775 E(IMPR)=11.318 E(VDW )=22.447 E(ELEC)=91.273 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=3.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20296.656 E(kin)=2740.033 temperature=124.743 | | Etotal =-23036.688 grad(E)=18.191 E(BOND)=1519.113 E(ANGL)=1010.533 | | E(DIHE)=4102.957 E(IMPR)=262.990 E(VDW )=1586.441 E(ELEC)=-31611.041 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=85.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20269.966 E(kin)=2750.958 temperature=125.240 | | Etotal =-23020.924 grad(E)=18.243 E(BOND)=1476.164 E(ANGL)=1041.529 | | E(DIHE)=4100.369 E(IMPR)=254.614 E(VDW )=1533.486 E(ELEC)=-31521.296 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=85.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.100 E(kin)=16.017 temperature=0.729 | | Etotal =20.727 grad(E)=0.172 E(BOND)=23.096 E(ANGL)=17.902 | | E(DIHE)=4.037 E(IMPR)=5.892 E(VDW )=35.277 E(ELEC)=49.595 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=2.804 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20125.757 E(kin)=2789.236 temperature=126.983 | | Etotal =-22914.994 grad(E)=18.476 E(BOND)=1494.363 E(ANGL)=1066.886 | | E(DIHE)=4101.432 E(IMPR)=260.306 E(VDW )=1508.967 E(ELEC)=-31442.425 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=86.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.660 E(kin)=48.777 temperature=2.221 | | Etotal =163.685 grad(E)=0.375 E(BOND)=34.440 E(ANGL)=39.730 | | E(DIHE)=5.094 E(IMPR)=10.668 E(VDW )=38.410 E(ELEC)=107.777 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=3.481 | | 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 1050418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20317.223 E(kin)=2744.821 temperature=124.961 | | Etotal =-23062.044 grad(E)=18.151 E(BOND)=1495.983 E(ANGL)=1037.914 | | E(DIHE)=4103.703 E(IMPR)=238.382 E(VDW )=1573.268 E(ELEC)=-31609.654 | | E(HARM)=0.000 E(CDIH)=11.827 E(NCS )=0.000 E(NOE )=86.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20304.745 E(kin)=2748.308 temperature=125.120 | | Etotal =-23053.053 grad(E)=18.165 E(BOND)=1481.053 E(ANGL)=1046.139 | | E(DIHE)=4098.467 E(IMPR)=246.396 E(VDW )=1562.603 E(ELEC)=-31585.192 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=89.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.626 E(kin)=15.113 temperature=0.688 | | Etotal =16.930 grad(E)=0.164 E(BOND)=22.715 E(ANGL)=16.085 | | E(DIHE)=7.340 E(IMPR)=9.490 E(VDW )=14.089 E(ELEC)=24.998 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20185.420 E(kin)=2775.594 temperature=126.362 | | Etotal =-22961.013 grad(E)=18.373 E(BOND)=1489.927 E(ANGL)=1059.970 | | E(DIHE)=4100.444 E(IMPR)=255.670 E(VDW )=1526.846 E(ELEC)=-31490.014 | | E(HARM)=0.000 E(CDIH)=9.124 E(NCS )=0.000 E(NOE )=87.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.249 E(kin)=45.106 temperature=2.053 | | Etotal =148.973 grad(E)=0.352 E(BOND)=31.656 E(ANGL)=35.131 | | E(DIHE)=6.100 E(IMPR)=12.202 E(VDW )=41.098 E(ELEC)=111.722 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1051449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20323.419 E(kin)=2734.974 temperature=124.513 | | Etotal =-23058.393 grad(E)=18.105 E(BOND)=1487.143 E(ANGL)=1029.648 | | E(DIHE)=4121.110 E(IMPR)=243.921 E(VDW )=1500.688 E(ELEC)=-31537.891 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=88.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20325.561 E(kin)=2746.221 temperature=125.025 | | Etotal =-23071.782 grad(E)=18.110 E(BOND)=1468.964 E(ANGL)=1039.281 | | E(DIHE)=4105.740 E(IMPR)=248.904 E(VDW )=1494.737 E(ELEC)=-31525.665 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=86.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.882 E(kin)=18.356 temperature=0.836 | | Etotal =18.769 grad(E)=0.148 E(BOND)=20.279 E(ANGL)=12.391 | | E(DIHE)=6.939 E(IMPR)=6.105 E(VDW )=26.453 E(ELEC)=27.727 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=2.504 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20220.455 E(kin)=2768.250 temperature=126.028 | | Etotal =-22988.706 grad(E)=18.307 E(BOND)=1484.686 E(ANGL)=1054.798 | | E(DIHE)=4101.768 E(IMPR)=253.978 E(VDW )=1518.819 E(ELEC)=-31498.927 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=86.847 | | 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 200 steps ----------------------- | E(kin)+E(total)=173.190 E(kin)=42.094 temperature=1.916 | | Etotal =137.961 grad(E)=0.334 E(BOND)=30.607 E(ANGL)=32.315 | | E(DIHE)=6.724 E(IMPR)=11.383 E(VDW )=40.435 E(ELEC)=98.954 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=3.593 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : -0.00688 0.00257 0.00806 ang. mom. [amu A/ps] : -36746.59659 -82109.60987 169904.85160 kin. ener. [Kcal/mol] : 0.05239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-20813.747 E(kin)=2207.053 temperature=100.479 | | Etotal =-23020.800 grad(E)=18.243 E(BOND)=1487.143 E(ANGL)=1067.241 | | E(DIHE)=4121.110 E(IMPR)=243.921 E(VDW )=1500.688 E(ELEC)=-31537.891 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=88.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21425.356 E(kin)=2219.588 temperature=101.049 | | Etotal =-23644.944 grad(E)=16.577 E(BOND)=1384.590 E(ANGL)=945.109 | | E(DIHE)=4108.950 E(IMPR)=201.288 E(VDW )=1512.539 E(ELEC)=-31881.954 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=76.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21201.991 E(kin)=2270.954 temperature=103.388 | | Etotal =-23472.946 grad(E)=16.886 E(BOND)=1370.084 E(ANGL)=945.830 | | E(DIHE)=4115.979 E(IMPR)=223.296 E(VDW )=1451.393 E(ELEC)=-31672.953 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=84.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.876 E(kin)=40.700 temperature=1.853 | | Etotal =151.895 grad(E)=0.364 E(BOND)=34.262 E(ANGL)=35.008 | | E(DIHE)=4.427 E(IMPR)=9.686 E(VDW )=28.102 E(ELEC)=94.000 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=3.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1052465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21512.087 E(kin)=2206.214 temperature=100.440 | | Etotal =-23718.301 grad(E)=16.288 E(BOND)=1385.179 E(ANGL)=895.094 | | E(DIHE)=4110.601 E(IMPR)=217.149 E(VDW )=1659.009 E(ELEC)=-32071.735 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=78.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21478.407 E(kin)=2206.430 temperature=100.450 | | Etotal =-23684.837 grad(E)=16.412 E(BOND)=1346.174 E(ANGL)=915.896 | | E(DIHE)=4111.376 E(IMPR)=211.102 E(VDW )=1569.730 E(ELEC)=-31927.598 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=80.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.077 E(kin)=13.632 temperature=0.621 | | Etotal =25.202 grad(E)=0.172 E(BOND)=26.072 E(ANGL)=15.612 | | E(DIHE)=4.480 E(IMPR)=10.130 E(VDW )=45.023 E(ELEC)=59.786 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=3.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21340.199 E(kin)=2238.692 temperature=101.919 | | Etotal =-23578.892 grad(E)=16.649 E(BOND)=1358.129 E(ANGL)=930.863 | | E(DIHE)=4113.678 E(IMPR)=217.199 E(VDW )=1510.562 E(ELEC)=-31800.275 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=82.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.484 E(kin)=44.295 temperature=2.017 | | Etotal =151.915 grad(E)=0.371 E(BOND)=32.707 E(ANGL)=30.962 | | E(DIHE)=5.013 E(IMPR)=11.636 E(VDW )=70.066 E(ELEC)=149.721 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21498.522 E(kin)=2217.267 temperature=100.944 | | Etotal =-23715.789 grad(E)=16.265 E(BOND)=1345.276 E(ANGL)=917.465 | | E(DIHE)=4112.421 E(IMPR)=210.424 E(VDW )=1566.827 E(ELEC)=-31967.945 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=92.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21502.433 E(kin)=2194.952 temperature=99.928 | | Etotal =-23697.385 grad(E)=16.394 E(BOND)=1344.409 E(ANGL)=916.706 | | E(DIHE)=4111.360 E(IMPR)=214.727 E(VDW )=1614.993 E(ELEC)=-31990.060 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=81.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.275 E(kin)=11.148 temperature=0.508 | | Etotal =13.998 grad(E)=0.133 E(BOND)=25.849 E(ANGL)=17.626 | | E(DIHE)=5.447 E(IMPR)=5.823 E(VDW )=29.239 E(ELEC)=47.233 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21394.277 E(kin)=2224.112 temperature=101.255 | | Etotal =-23618.389 grad(E)=16.564 E(BOND)=1353.556 E(ANGL)=926.144 | | E(DIHE)=4112.905 E(IMPR)=216.375 E(VDW )=1545.372 E(ELEC)=-31863.537 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=82.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.131 E(kin)=42.126 temperature=1.918 | | Etotal =136.275 grad(E)=0.335 E(BOND)=31.268 E(ANGL)=28.057 | | E(DIHE)=5.276 E(IMPR)=10.145 E(VDW )=77.339 E(ELEC)=153.922 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21505.450 E(kin)=2192.717 temperature=99.826 | | Etotal =-23698.167 grad(E)=16.432 E(BOND)=1355.286 E(ANGL)=902.621 | | E(DIHE)=4120.294 E(IMPR)=218.789 E(VDW )=1583.656 E(ELEC)=-31969.489 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=81.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21509.421 E(kin)=2197.301 temperature=100.035 | | Etotal =-23706.722 grad(E)=16.372 E(BOND)=1343.948 E(ANGL)=910.904 | | E(DIHE)=4111.805 E(IMPR)=213.724 E(VDW )=1571.482 E(ELEC)=-31952.220 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=86.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.030 E(kin)=12.238 temperature=0.557 | | Etotal =13.538 grad(E)=0.105 E(BOND)=23.891 E(ANGL)=11.324 | | E(DIHE)=4.934 E(IMPR)=4.838 E(VDW )=10.060 E(ELEC)=24.856 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=4.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21423.063 E(kin)=2217.409 temperature=100.950 | | Etotal =-23640.473 grad(E)=16.516 E(BOND)=1351.154 E(ANGL)=922.334 | | E(DIHE)=4112.630 E(IMPR)=215.712 E(VDW )=1551.900 E(ELEC)=-31885.708 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=83.212 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.881 E(kin)=38.771 temperature=1.765 | | Etotal =124.246 grad(E)=0.306 E(BOND)=29.888 E(ANGL)=25.807 | | E(DIHE)=5.214 E(IMPR)=9.185 E(VDW )=68.111 E(ELEC)=139.277 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.00007 -0.00834 -0.00848 ang. mom. [amu A/ps] : -17978.64941-118857.18849 110102.64096 kin. ener. [Kcal/mol] : 0.06234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-22070.004 E(kin)=1628.162 temperature=74.124 | | Etotal =-23698.167 grad(E)=16.432 E(BOND)=1355.286 E(ANGL)=902.621 | | E(DIHE)=4120.294 E(IMPR)=218.789 E(VDW )=1583.656 E(ELEC)=-31969.489 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=81.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1055249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22622.054 E(kin)=1670.598 temperature=76.056 | | Etotal =-24292.652 grad(E)=14.318 E(BOND)=1242.777 E(ANGL)=795.136 | | E(DIHE)=4105.885 E(IMPR)=177.965 E(VDW )=1603.657 E(ELEC)=-32305.478 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=81.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22414.632 E(kin)=1714.928 temperature=78.074 | | Etotal =-24129.560 grad(E)=14.688 E(BOND)=1234.732 E(ANGL)=816.310 | | E(DIHE)=4115.783 E(IMPR)=188.478 E(VDW )=1564.886 E(ELEC)=-32136.051 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=80.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.859 E(kin)=39.160 temperature=1.783 | | Etotal =142.113 grad(E)=0.462 E(BOND)=37.936 E(ANGL)=27.497 | | E(DIHE)=5.815 E(IMPR)=6.367 E(VDW )=20.354 E(ELEC)=101.541 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22700.066 E(kin)=1666.560 temperature=75.872 | | Etotal =-24366.626 grad(E)=13.914 E(BOND)=1257.595 E(ANGL)=773.285 | | E(DIHE)=4099.525 E(IMPR)=181.858 E(VDW )=1752.547 E(ELEC)=-32511.817 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=73.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22660.736 E(kin)=1656.418 temperature=75.410 | | Etotal =-24317.154 grad(E)=14.186 E(BOND)=1206.959 E(ANGL)=791.716 | | E(DIHE)=4102.755 E(IMPR)=179.689 E(VDW )=1667.251 E(ELEC)=-32355.587 | | E(HARM)=0.000 E(CDIH)=8.130 E(NCS )=0.000 E(NOE )=81.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.743 E(kin)=19.292 temperature=0.878 | | Etotal =29.998 grad(E)=0.250 E(BOND)=29.308 E(ANGL)=15.960 | | E(DIHE)=3.046 E(IMPR)=7.498 E(VDW )=51.759 E(ELEC)=84.241 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=3.859 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22537.684 E(kin)=1685.673 temperature=76.742 | | Etotal =-24223.357 grad(E)=14.437 E(BOND)=1220.846 E(ANGL)=804.013 | | E(DIHE)=4109.269 E(IMPR)=184.084 E(VDW )=1616.068 E(ELEC)=-32245.819 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=80.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.148 E(kin)=42.529 temperature=1.936 | | Etotal =139.090 grad(E)=0.448 E(BOND)=36.632 E(ANGL)=25.625 | | E(DIHE)=7.999 E(IMPR)=8.227 E(VDW )=64.547 E(ELEC)=144.057 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=3.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22700.214 E(kin)=1669.666 temperature=76.013 | | Etotal =-24369.879 grad(E)=13.919 E(BOND)=1217.262 E(ANGL)=794.011 | | E(DIHE)=4096.387 E(IMPR)=167.846 E(VDW )=1640.871 E(ELEC)=-32374.988 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=81.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22702.910 E(kin)=1647.434 temperature=75.001 | | Etotal =-24350.344 grad(E)=14.094 E(BOND)=1201.772 E(ANGL)=782.999 | | E(DIHE)=4101.524 E(IMPR)=176.240 E(VDW )=1703.230 E(ELEC)=-32401.696 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=77.638 | | 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)=3.967 E(kin)=12.339 temperature=0.562 | | Etotal =12.774 grad(E)=0.152 E(BOND)=28.299 E(ANGL)=10.029 | | E(DIHE)=3.344 E(IMPR)=6.555 E(VDW )=39.751 E(ELEC)=47.818 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=3.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22592.759 E(kin)=1672.927 temperature=76.162 | | Etotal =-24265.686 grad(E)=14.323 E(BOND)=1214.488 E(ANGL)=797.008 | | E(DIHE)=4106.687 E(IMPR)=181.469 E(VDW )=1645.122 E(ELEC)=-32297.778 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=79.870 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.712 E(kin)=39.768 temperature=1.810 | | Etotal =128.589 grad(E)=0.410 E(BOND)=35.248 E(ANGL)=23.862 | | E(DIHE)=7.727 E(IMPR)=8.551 E(VDW )=70.658 E(ELEC)=141.409 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1059921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22685.630 E(kin)=1641.462 temperature=74.729 | | Etotal =-24327.092 grad(E)=14.309 E(BOND)=1223.116 E(ANGL)=792.780 | | E(DIHE)=4106.278 E(IMPR)=184.522 E(VDW )=1653.405 E(ELEC)=-32374.911 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=83.002 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22700.508 E(kin)=1645.649 temperature=74.920 | | Etotal =-24346.157 grad(E)=14.111 E(BOND)=1197.750 E(ANGL)=781.790 | | E(DIHE)=4106.614 E(IMPR)=178.442 E(VDW )=1628.089 E(ELEC)=-32327.538 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=81.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.981 E(kin)=14.628 temperature=0.666 | | Etotal =19.797 grad(E)=0.117 E(BOND)=24.550 E(ANGL)=13.199 | | E(DIHE)=4.679 E(IMPR)=3.735 E(VDW )=12.475 E(ELEC)=31.989 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=4.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22619.697 E(kin)=1666.107 temperature=75.851 | | Etotal =-24285.804 grad(E)=14.270 E(BOND)=1210.303 E(ANGL)=793.204 | | E(DIHE)=4106.669 E(IMPR)=180.712 E(VDW )=1640.864 E(ELEC)=-32305.218 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=80.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.959 E(kin)=37.137 temperature=1.691 | | Etotal =117.105 grad(E)=0.371 E(BOND)=33.690 E(ANGL)=22.672 | | E(DIHE)=7.089 E(IMPR)=7.749 E(VDW )=61.949 E(ELEC)=124.175 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=4.285 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.01284 -0.00052 -0.01099 ang. mom. [amu A/ps] : -80296.48060 89709.53397 -4566.03369 kin. ener. [Kcal/mol] : 0.12596 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-23235.370 E(kin)=1091.722 temperature=49.702 | | Etotal =-24327.092 grad(E)=14.309 E(BOND)=1223.116 E(ANGL)=792.780 | | E(DIHE)=4106.278 E(IMPR)=184.522 E(VDW )=1653.405 E(ELEC)=-32374.911 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=83.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1061629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23816.777 E(kin)=1119.915 temperature=50.985 | | Etotal =-24936.693 grad(E)=11.574 E(BOND)=1097.024 E(ANGL)=664.136 | | E(DIHE)=4091.558 E(IMPR)=139.248 E(VDW )=1706.545 E(ELEC)=-32713.669 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=71.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23609.977 E(kin)=1168.826 temperature=53.212 | | Etotal =-24778.804 grad(E)=12.162 E(BOND)=1084.547 E(ANGL)=686.107 | | E(DIHE)=4098.186 E(IMPR)=156.291 E(VDW )=1627.864 E(ELEC)=-32514.846 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=76.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.665 E(kin)=42.796 temperature=1.948 | | Etotal =144.031 grad(E)=0.543 E(BOND)=30.252 E(ANGL)=28.948 | | E(DIHE)=6.336 E(IMPR)=8.542 E(VDW )=31.610 E(ELEC)=107.395 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1062109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23898.245 E(kin)=1108.604 temperature=50.470 | | Etotal =-25006.849 grad(E)=11.309 E(BOND)=1110.978 E(ANGL)=646.176 | | E(DIHE)=4087.840 E(IMPR)=156.688 E(VDW )=1829.972 E(ELEC)=-32918.750 | | E(HARM)=0.000 E(CDIH)=6.490 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23862.183 E(kin)=1107.642 temperature=50.427 | | Etotal =-24969.824 grad(E)=11.555 E(BOND)=1064.420 E(ANGL)=660.412 | | E(DIHE)=4090.699 E(IMPR)=147.498 E(VDW )=1783.108 E(ELEC)=-32797.836 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=74.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.334 E(kin)=12.796 temperature=0.583 | | Etotal =24.082 grad(E)=0.195 E(BOND)=26.360 E(ANGL)=9.833 | | E(DIHE)=2.353 E(IMPR)=5.775 E(VDW )=37.368 E(ELEC)=64.306 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=1.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23736.080 E(kin)=1138.234 temperature=51.819 | | Etotal =-24874.314 grad(E)=11.859 E(BOND)=1074.483 E(ANGL)=673.260 | | E(DIHE)=4094.443 E(IMPR)=151.895 E(VDW )=1705.486 E(ELEC)=-32656.341 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=75.585 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.700 E(kin)=43.972 temperature=2.002 | | Etotal =140.658 grad(E)=0.508 E(BOND)=30.105 E(ANGL)=25.148 | | E(DIHE)=6.071 E(IMPR)=8.514 E(VDW )=84.988 E(ELEC)=166.899 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=2.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1063126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23885.317 E(kin)=1105.604 temperature=50.334 | | Etotal =-24990.920 grad(E)=11.437 E(BOND)=1079.917 E(ANGL)=657.605 | | E(DIHE)=4091.931 E(IMPR)=141.234 E(VDW )=1730.615 E(ELEC)=-32777.560 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=78.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23895.819 E(kin)=1096.946 temperature=49.940 | | Etotal =-24992.765 grad(E)=11.461 E(BOND)=1060.175 E(ANGL)=659.740 | | E(DIHE)=4090.207 E(IMPR)=147.785 E(VDW )=1771.630 E(ELEC)=-32805.848 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=76.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.139 E(kin)=9.856 temperature=0.449 | | Etotal =11.216 grad(E)=0.127 E(BOND)=23.653 E(ANGL)=8.502 | | E(DIHE)=2.876 E(IMPR)=4.143 E(VDW )=37.780 E(ELEC)=51.105 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=2.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23789.326 E(kin)=1124.471 temperature=51.193 | | Etotal =-24913.798 grad(E)=11.726 E(BOND)=1069.714 E(ANGL)=668.753 | | E(DIHE)=4093.031 E(IMPR)=150.525 E(VDW )=1727.534 E(ELEC)=-32706.176 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=75.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.220 E(kin)=41.234 temperature=1.877 | | Etotal =127.866 grad(E)=0.461 E(BOND)=28.917 E(ANGL)=22.053 | | E(DIHE)=5.596 E(IMPR)=7.603 E(VDW )=79.141 E(ELEC)=156.231 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=2.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1063925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23867.146 E(kin)=1084.980 temperature=49.395 | | Etotal =-24952.126 grad(E)=11.793 E(BOND)=1086.433 E(ANGL)=660.559 | | E(DIHE)=4096.659 E(IMPR)=155.171 E(VDW )=1772.611 E(ELEC)=-32804.987 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=74.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23878.622 E(kin)=1095.984 temperature=49.896 | | Etotal =-24974.606 grad(E)=11.505 E(BOND)=1062.097 E(ANGL)=659.137 | | E(DIHE)=4093.517 E(IMPR)=149.269 E(VDW )=1745.470 E(ELEC)=-32764.098 | | E(HARM)=0.000 E(CDIH)=5.900 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.268 E(kin)=7.190 temperature=0.327 | | Etotal =9.810 grad(E)=0.113 E(BOND)=23.294 E(ANGL)=7.836 | | E(DIHE)=2.407 E(IMPR)=3.731 E(VDW )=15.151 E(ELEC)=25.978 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=2.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23811.650 E(kin)=1117.349 temperature=50.869 | | Etotal =-24929.000 grad(E)=11.671 E(BOND)=1067.809 E(ANGL)=666.349 | | E(DIHE)=4093.152 E(IMPR)=150.211 E(VDW )=1732.018 E(ELEC)=-32720.657 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=75.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.415 E(kin)=37.950 temperature=1.728 | | Etotal =113.928 grad(E)=0.415 E(BOND)=27.815 E(ANGL)=19.936 | | E(DIHE)=4.998 E(IMPR)=6.865 E(VDW )=69.391 E(ELEC)=138.216 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=2.569 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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 7369 SELRPN: 1477 atoms have been selected out of 7369 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 7369 SELRPN: 1477 atoms have been selected out of 7369 SELRPN: 1477 atoms have been selected out of 7369 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 SELRPN: 7369 atoms have been selected out of 7369 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 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 SELRPN: 8 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 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 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 SELRPN: 26 atoms have been selected out of 7369 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 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 SELRPN: 2 atoms have been selected out of 7369 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 170 atoms have been selected out of 7369 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 SELRPN: 188 atoms have been selected out of 7369 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7369 atoms have been selected out of 7369 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= 22107 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 velocity [A/ps] : 0.00965 0.00186 -0.00787 ang. mom. [amu A/ps] : 28907.33923 5317.83147 -34133.73880 kin. ener. [Kcal/mol] : 0.06983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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)=-24393.760 E(kin)=558.366 temperature=25.420 | | Etotal =-24952.126 grad(E)=11.793 E(BOND)=1086.433 E(ANGL)=660.559 | | E(DIHE)=4096.659 E(IMPR)=155.171 E(VDW )=1772.611 E(ELEC)=-32804.987 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=74.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24994.783 E(kin)=574.128 temperature=26.138 | | Etotal =-25568.910 grad(E)=8.219 E(BOND)=934.572 E(ANGL)=529.976 | | E(DIHE)=4084.001 E(IMPR)=116.504 E(VDW )=1770.135 E(ELEC)=-33081.729 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=71.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24784.338 E(kin)=622.102 temperature=28.322 | | Etotal =-25406.440 grad(E)=8.876 E(BOND)=944.972 E(ANGL)=559.738 | | E(DIHE)=4090.403 E(IMPR)=124.048 E(VDW )=1745.241 E(ELEC)=-32946.606 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=70.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.472 E(kin)=42.916 temperature=1.954 | | Etotal =144.365 grad(E)=0.729 E(BOND)=30.777 E(ANGL)=26.833 | | E(DIHE)=5.165 E(IMPR)=7.344 E(VDW )=13.694 E(ELEC)=89.952 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=1.880 | | 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 1065484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25060.579 E(kin)=553.603 temperature=25.203 | | Etotal =-25614.182 grad(E)=7.801 E(BOND)=956.878 E(ANGL)=513.803 | | E(DIHE)=4082.894 E(IMPR)=121.118 E(VDW )=1868.332 E(ELEC)=-33232.213 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=69.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25035.234 E(kin)=556.412 temperature=25.331 | | Etotal =-25591.645 grad(E)=8.024 E(BOND)=921.058 E(ANGL)=529.303 | | E(DIHE)=4084.361 E(IMPR)=116.980 E(VDW )=1831.302 E(ELEC)=-33152.259 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=71.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.806 E(kin)=9.876 temperature=0.450 | | Etotal =17.300 grad(E)=0.221 E(BOND)=18.870 E(ANGL)=8.267 | | E(DIHE)=2.286 E(IMPR)=2.590 E(VDW )=31.025 E(ELEC)=50.650 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=0.963 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-24909.786 E(kin)=589.257 temperature=26.827 | | Etotal =-25499.043 grad(E)=8.450 E(BOND)=933.015 E(ANGL)=544.520 | | E(DIHE)=4087.382 E(IMPR)=120.514 E(VDW )=1788.271 E(ELEC)=-33049.432 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=71.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.342 E(kin)=45.260 temperature=2.061 | | Etotal =138.367 grad(E)=0.687 E(BOND)=28.189 E(ANGL)=25.015 | | E(DIHE)=5.008 E(IMPR)=6.543 E(VDW )=49.261 E(ELEC)=126.102 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=1.619 | | 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 1066749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25058.559 E(kin)=554.778 temperature=25.257 | | Etotal =-25613.337 grad(E)=7.881 E(BOND)=938.550 E(ANGL)=531.667 | | E(DIHE)=4083.830 E(IMPR)=110.628 E(VDW )=1832.404 E(ELEC)=-33184.251 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=68.208 | | 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)=-25064.754 E(kin)=548.997 temperature=24.994 | | Etotal =-25613.751 grad(E)=7.924 E(BOND)=919.741 E(ANGL)=526.395 | | E(DIHE)=4084.085 E(IMPR)=116.107 E(VDW )=1850.283 E(ELEC)=-33185.710 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=69.288 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.740 E(kin)=7.474 temperature=0.340 | | Etotal =7.895 grad(E)=0.146 E(BOND)=17.570 E(ANGL)=5.786 | | E(DIHE)=0.760 E(IMPR)=2.901 E(VDW )=13.164 E(ELEC)=21.376 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=1.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24961.442 E(kin)=575.837 temperature=26.216 | | Etotal =-25537.279 grad(E)=8.275 E(BOND)=928.590 E(ANGL)=538.479 | | E(DIHE)=4086.283 E(IMPR)=119.045 E(VDW )=1808.942 E(ELEC)=-33094.858 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=70.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.651 E(kin)=41.767 temperature=1.901 | | Etotal =125.333 grad(E)=0.619 E(BOND)=25.919 E(ANGL)=22.390 | | E(DIHE)=4.396 E(IMPR)=5.972 E(VDW )=50.300 E(ELEC)=121.985 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=1.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1067933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25021.303 E(kin)=527.918 temperature=24.034 | | Etotal =-25549.220 grad(E)=8.434 E(BOND)=946.620 E(ANGL)=540.146 | | E(DIHE)=4084.516 E(IMPR)=121.452 E(VDW )=1810.809 E(ELEC)=-33133.552 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=75.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25044.845 E(kin)=544.373 temperature=24.783 | | Etotal =-25589.218 grad(E)=7.998 E(BOND)=918.169 E(ANGL)=528.012 | | E(DIHE)=4084.304 E(IMPR)=115.291 E(VDW )=1815.316 E(ELEC)=-33127.898 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=71.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.047 E(kin)=6.835 temperature=0.311 | | Etotal =14.779 grad(E)=0.164 E(BOND)=16.457 E(ANGL)=5.204 | | E(DIHE)=1.600 E(IMPR)=2.778 E(VDW )=7.385 E(ELEC)=22.256 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=2.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24982.293 E(kin)=567.971 temperature=25.858 | | Etotal =-25550.264 grad(E)=8.205 E(BOND)=925.985 E(ANGL)=535.862 | | E(DIHE)=4085.788 E(IMPR)=118.106 E(VDW )=1810.535 E(ELEC)=-33103.118 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=70.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.359 E(kin)=38.803 temperature=1.767 | | Etotal =111.093 grad(E)=0.555 E(BOND)=24.330 E(ANGL)=20.083 | | E(DIHE)=3.984 E(IMPR)=5.596 E(VDW )=43.804 E(ELEC)=107.186 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=2.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.98710 3.93755 -12.57783 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= 22107 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25549.220 grad(E)=8.434 E(BOND)=946.620 E(ANGL)=540.146 | | E(DIHE)=4084.516 E(IMPR)=121.452 E(VDW )=1810.809 E(ELEC)=-33133.552 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=75.937 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25557.556 grad(E)=8.239 E(BOND)=942.530 E(ANGL)=536.664 | | E(DIHE)=4084.472 E(IMPR)=120.635 E(VDW )=1810.674 E(ELEC)=-33133.302 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=75.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25623.764 grad(E)=6.562 E(BOND)=909.194 E(ANGL)=509.223 | | E(DIHE)=4084.113 E(IMPR)=114.600 E(VDW )=1809.524 E(ELEC)=-33131.053 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=75.729 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25730.664 grad(E)=4.586 E(BOND)=840.396 E(ANGL)=468.652 | | E(DIHE)=4083.333 E(IMPR)=112.780 E(VDW )=1806.224 E(ELEC)=-33122.824 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=75.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25762.346 grad(E)=6.284 E(BOND)=808.301 E(ANGL)=459.255 | | E(DIHE)=4083.125 E(IMPR)=123.165 E(VDW )=1802.309 E(ELEC)=-33118.205 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=74.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25768.725 grad(E)=4.257 E(BOND)=814.959 E(ANGL)=461.108 | | E(DIHE)=4083.117 E(IMPR)=108.256 E(VDW )=1803.388 E(ELEC)=-33119.549 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=74.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25810.503 grad(E)=2.557 E(BOND)=795.165 E(ANGL)=450.366 | | E(DIHE)=4082.678 E(IMPR)=100.559 E(VDW )=1799.648 E(ELEC)=-33117.766 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=73.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25813.886 grad(E)=3.134 E(BOND)=792.837 E(ANGL)=448.552 | | E(DIHE)=4082.585 E(IMPR)=102.404 E(VDW )=1798.354 E(ELEC)=-33117.093 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=73.261 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25826.419 grad(E)=4.222 E(BOND)=786.848 E(ANGL)=444.011 | | E(DIHE)=4081.737 E(IMPR)=105.951 E(VDW )=1795.029 E(ELEC)=-33117.664 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=72.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25830.333 grad(E)=2.646 E(BOND)=787.732 E(ANGL)=444.822 | | E(DIHE)=4081.972 E(IMPR)=98.628 E(VDW )=1796.075 E(ELEC)=-33117.477 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=72.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-25847.451 grad(E)=2.022 E(BOND)=781.855 E(ANGL)=440.759 | | E(DIHE)=4081.615 E(IMPR)=95.827 E(VDW )=1793.799 E(ELEC)=-33118.842 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=72.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25852.048 grad(E)=2.989 E(BOND)=779.469 E(ANGL)=438.796 | | E(DIHE)=4081.397 E(IMPR)=98.987 E(VDW )=1791.984 E(ELEC)=-33120.000 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=71.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25873.429 grad(E)=2.880 E(BOND)=775.726 E(ANGL)=434.241 | | E(DIHE)=4080.795 E(IMPR)=97.324 E(VDW )=1787.125 E(ELEC)=-33124.861 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=70.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25873.434 grad(E)=2.836 E(BOND)=775.710 E(ANGL)=434.260 | | E(DIHE)=4080.802 E(IMPR)=97.153 E(VDW )=1787.193 E(ELEC)=-33124.788 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=70.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25888.226 grad(E)=2.961 E(BOND)=774.322 E(ANGL)=431.212 | | E(DIHE)=4080.594 E(IMPR)=99.855 E(VDW )=1782.783 E(ELEC)=-33131.926 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=69.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25889.062 grad(E)=2.345 E(BOND)=773.961 E(ANGL)=431.331 | | E(DIHE)=4080.606 E(IMPR)=96.940 E(VDW )=1783.551 E(ELEC)=-33130.594 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=69.835 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25905.284 grad(E)=1.668 E(BOND)=773.065 E(ANGL)=428.237 | | E(DIHE)=4080.496 E(IMPR)=94.330 E(VDW )=1781.127 E(ELEC)=-33137.062 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=69.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25911.208 grad(E)=2.371 E(BOND)=776.309 E(ANGL)=427.149 | | E(DIHE)=4080.554 E(IMPR)=95.892 E(VDW )=1778.861 E(ELEC)=-33143.937 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=68.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-25932.837 grad(E)=2.658 E(BOND)=781.296 E(ANGL)=424.215 | | E(DIHE)=4080.394 E(IMPR)=96.862 E(VDW )=1774.441 E(ELEC)=-33163.724 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=67.804 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25932.849 grad(E)=2.596 E(BOND)=781.044 E(ANGL)=424.173 | | E(DIHE)=4080.393 E(IMPR)=96.612 E(VDW )=1774.525 E(ELEC)=-33163.273 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=67.824 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25940.979 grad(E)=4.142 E(BOND)=789.572 E(ANGL)=424.980 | | E(DIHE)=4080.275 E(IMPR)=103.726 E(VDW )=1771.293 E(ELEC)=-33183.811 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=67.083 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25946.171 grad(E)=2.348 E(BOND)=784.655 E(ANGL)=423.776 | | E(DIHE)=4080.278 E(IMPR)=95.499 E(VDW )=1772.344 E(ELEC)=-33175.942 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=67.346 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25958.948 grad(E)=1.689 E(BOND)=786.962 E(ANGL)=422.154 | | E(DIHE)=4080.351 E(IMPR)=93.768 E(VDW )=1770.752 E(ELEC)=-33185.323 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=67.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-25959.344 grad(E)=1.983 E(BOND)=788.137 E(ANGL)=422.123 | | E(DIHE)=4080.377 E(IMPR)=94.573 E(VDW )=1770.478 E(ELEC)=-33187.285 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=66.999 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25966.460 grad(E)=2.267 E(BOND)=789.842 E(ANGL)=420.692 | | E(DIHE)=4080.416 E(IMPR)=94.844 E(VDW )=1769.210 E(ELEC)=-33193.282 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=66.863 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-25966.907 grad(E)=1.783 E(BOND)=789.163 E(ANGL)=420.771 | | E(DIHE)=4080.402 E(IMPR)=93.549 E(VDW )=1769.426 E(ELEC)=-33192.113 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=66.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25974.891 grad(E)=1.419 E(BOND)=787.996 E(ANGL)=419.362 | | E(DIHE)=4080.359 E(IMPR)=92.057 E(VDW )=1768.555 E(ELEC)=-33195.130 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=66.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25975.716 grad(E)=1.888 E(BOND)=788.099 E(ANGL)=419.130 | | E(DIHE)=4080.359 E(IMPR)=92.961 E(VDW )=1768.233 E(ELEC)=-33196.454 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=66.804 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-25984.983 grad(E)=1.981 E(BOND)=785.719 E(ANGL)=418.262 | | E(DIHE)=4080.407 E(IMPR)=92.496 E(VDW )=1767.341 E(ELEC)=-33201.470 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=66.702 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25985.009 grad(E)=2.087 E(BOND)=785.678 E(ANGL)=418.281 | | E(DIHE)=4080.412 E(IMPR)=92.778 E(VDW )=1767.305 E(ELEC)=-33201.745 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=66.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25995.147 grad(E)=1.566 E(BOND)=783.148 E(ANGL)=418.468 | | E(DIHE)=4080.485 E(IMPR)=91.449 E(VDW )=1766.951 E(ELEC)=-33207.896 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=66.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25995.232 grad(E)=1.710 E(BOND)=783.111 E(ANGL)=418.629 | | E(DIHE)=4080.501 E(IMPR)=91.837 E(VDW )=1766.946 E(ELEC)=-33208.510 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=66.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-26003.781 grad(E)=1.165 E(BOND)=780.585 E(ANGL)=418.451 | | E(DIHE)=4080.465 E(IMPR)=90.433 E(VDW )=1767.294 E(ELEC)=-33212.821 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=66.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-26004.334 grad(E)=1.441 E(BOND)=780.455 E(ANGL)=418.759 | | E(DIHE)=4080.471 E(IMPR)=91.031 E(VDW )=1767.477 E(ELEC)=-33214.225 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=66.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-26010.007 grad(E)=1.708 E(BOND)=778.613 E(ANGL)=418.269 | | E(DIHE)=4080.325 E(IMPR)=90.695 E(VDW )=1768.045 E(ELEC)=-33217.523 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=66.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26010.094 grad(E)=1.513 E(BOND)=778.654 E(ANGL)=418.222 | | E(DIHE)=4080.338 E(IMPR)=90.314 E(VDW )=1767.969 E(ELEC)=-33217.165 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=66.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-26016.317 grad(E)=1.477 E(BOND)=777.642 E(ANGL)=417.369 | | E(DIHE)=4080.313 E(IMPR)=89.515 E(VDW )=1768.445 E(ELEC)=-33221.394 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=66.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-26016.357 grad(E)=1.601 E(BOND)=777.658 E(ANGL)=417.362 | | E(DIHE)=4080.314 E(IMPR)=89.753 E(VDW )=1768.499 E(ELEC)=-33221.760 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=66.720 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-26023.399 grad(E)=1.710 E(BOND)=777.568 E(ANGL)=416.002 | | E(DIHE)=4080.319 E(IMPR)=89.946 E(VDW )=1769.321 E(ELEC)=-33228.604 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=66.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-26023.510 grad(E)=1.941 E(BOND)=777.748 E(ANGL)=415.937 | | E(DIHE)=4080.325 E(IMPR)=90.498 E(VDW )=1769.465 E(ELEC)=-33229.573 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=66.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-26030.498 grad(E)=1.432 E(BOND)=780.303 E(ANGL)=415.569 | | E(DIHE)=4080.320 E(IMPR)=89.527 E(VDW )=1770.928 E(ELEC)=-33239.419 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=67.098 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-26030.502 grad(E)=1.399 E(BOND)=780.214 E(ANGL)=415.555 | | E(DIHE)=4080.320 E(IMPR)=89.450 E(VDW )=1770.890 E(ELEC)=-33239.198 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=67.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-26036.101 grad(E)=1.006 E(BOND)=781.176 E(ANGL)=414.938 | | E(DIHE)=4080.262 E(IMPR)=88.764 E(VDW )=1771.712 E(ELEC)=-33245.139 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=67.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-26038.420 grad(E)=1.443 E(BOND)=783.881 E(ANGL)=415.125 | | E(DIHE)=4080.229 E(IMPR)=89.418 E(VDW )=1772.843 E(ELEC)=-33252.115 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=67.332 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-26039.666 grad(E)=2.926 E(BOND)=787.351 E(ANGL)=413.762 | | E(DIHE)=4080.164 E(IMPR)=93.835 E(VDW )=1775.256 E(ELEC)=-33262.651 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=67.622 | | 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= 46 ------ stepsize= -0.0002 ----------------------- | Etotal =-26042.717 grad(E)=1.444 E(BOND)=785.210 E(ANGL)=414.007 | | E(DIHE)=4080.163 E(IMPR)=89.270 E(VDW )=1774.074 E(ELEC)=-33257.849 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=67.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-26048.070 grad(E)=1.000 E(BOND)=785.718 E(ANGL)=412.496 | | E(DIHE)=4080.103 E(IMPR)=88.421 E(VDW )=1775.415 E(ELEC)=-33262.944 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=67.652 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-26048.418 grad(E)=1.240 E(BOND)=786.326 E(ANGL)=412.255 | | E(DIHE)=4080.100 E(IMPR)=88.754 E(VDW )=1775.897 E(ELEC)=-33264.607 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=67.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-26053.313 grad(E)=1.029 E(BOND)=786.976 E(ANGL)=412.009 | | E(DIHE)=4080.042 E(IMPR)=88.076 E(VDW )=1777.100 E(ELEC)=-33270.317 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=67.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-26053.446 grad(E)=1.205 E(BOND)=787.320 E(ANGL)=412.087 | | E(DIHE)=4080.046 E(IMPR)=88.369 E(VDW )=1777.356 E(ELEC)=-33271.422 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=67.868 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-26057.465 grad(E)=1.504 E(BOND)=788.265 E(ANGL)=412.953 | | E(DIHE)=4079.976 E(IMPR)=88.482 E(VDW )=1778.735 E(ELEC)=-33278.506 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=67.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-26057.564 grad(E)=1.292 E(BOND)=787.996 E(ANGL)=412.742 | | E(DIHE)=4079.981 E(IMPR)=88.101 E(VDW )=1778.535 E(ELEC)=-33277.559 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=67.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-26061.965 grad(E)=1.157 E(BOND)=787.941 E(ANGL)=412.986 | | E(DIHE)=4080.139 E(IMPR)=87.662 E(VDW )=1779.840 E(ELEC)=-33283.211 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=67.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-26061.986 grad(E)=1.239 E(BOND)=788.006 E(ANGL)=413.049 | | E(DIHE)=4080.155 E(IMPR)=87.805 E(VDW )=1779.945 E(ELEC)=-33283.628 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=67.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-26066.149 grad(E)=1.315 E(BOND)=785.991 E(ANGL)=412.152 | | E(DIHE)=4079.990 E(IMPR)=87.943 E(VDW )=1781.576 E(ELEC)=-33286.756 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=67.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-26066.151 grad(E)=1.344 E(BOND)=785.967 E(ANGL)=412.147 | | E(DIHE)=4079.988 E(IMPR)=87.995 E(VDW )=1781.616 E(ELEC)=-33286.826 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=67.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-26069.142 grad(E)=1.401 E(BOND)=783.824 E(ANGL)=411.828 | | E(DIHE)=4079.671 E(IMPR)=87.978 E(VDW )=1783.511 E(ELEC)=-33289.026 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=67.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-26069.400 grad(E)=1.053 E(BOND)=784.121 E(ANGL)=411.786 | | E(DIHE)=4079.733 E(IMPR)=87.389 E(VDW )=1783.074 E(ELEC)=-33288.545 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=67.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-26072.222 grad(E)=0.756 E(BOND)=782.707 E(ANGL)=411.860 | | E(DIHE)=4079.536 E(IMPR)=86.974 E(VDW )=1783.985 E(ELEC)=-33290.074 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=67.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-26072.804 grad(E)=1.053 E(BOND)=782.153 E(ANGL)=412.175 | | E(DIHE)=4079.412 E(IMPR)=87.285 E(VDW )=1784.660 E(ELEC)=-33291.146 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=67.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-26074.154 grad(E)=1.752 E(BOND)=782.169 E(ANGL)=413.041 | | E(DIHE)=4079.076 E(IMPR)=88.671 E(VDW )=1786.513 E(ELEC)=-33296.039 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=67.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-26074.926 grad(E)=1.019 E(BOND)=781.962 E(ANGL)=412.585 | | E(DIHE)=4079.196 E(IMPR)=87.237 E(VDW )=1785.796 E(ELEC)=-33294.201 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=67.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-26077.730 grad(E)=0.705 E(BOND)=782.284 E(ANGL)=412.593 | | E(DIHE)=4078.996 E(IMPR)=86.957 E(VDW )=1786.931 E(ELEC)=-33298.022 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=67.652 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-26078.302 grad(E)=0.963 E(BOND)=782.923 E(ANGL)=412.872 | | E(DIHE)=4078.871 E(IMPR)=87.365 E(VDW )=1787.761 E(ELEC)=-33300.687 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=67.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-26081.766 grad(E)=0.916 E(BOND)=783.384 E(ANGL)=412.247 | | E(DIHE)=4078.563 E(IMPR)=87.399 E(VDW )=1789.457 E(ELEC)=-33305.514 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=67.450 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-26081.843 grad(E)=1.062 E(BOND)=783.599 E(ANGL)=412.232 | | E(DIHE)=4078.516 E(IMPR)=87.671 E(VDW )=1789.767 E(ELEC)=-33306.351 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=67.427 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-26084.168 grad(E)=1.325 E(BOND)=784.688 E(ANGL)=411.552 | | E(DIHE)=4078.156 E(IMPR)=87.987 E(VDW )=1792.068 E(ELEC)=-33311.085 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=67.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-26084.479 grad(E)=0.949 E(BOND)=784.216 E(ANGL)=411.603 | | E(DIHE)=4078.243 E(IMPR)=87.361 E(VDW )=1791.459 E(ELEC)=-33309.878 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=67.323 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-26087.119 grad(E)=0.714 E(BOND)=784.857 E(ANGL)=411.017 | | E(DIHE)=4078.232 E(IMPR)=86.975 E(VDW )=1792.869 E(ELEC)=-33313.295 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=67.264 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-26087.298 grad(E)=0.899 E(BOND)=785.272 E(ANGL)=410.939 | | E(DIHE)=4078.239 E(IMPR)=87.196 E(VDW )=1793.363 E(ELEC)=-33314.441 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=67.247 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-26089.628 grad(E)=1.164 E(BOND)=786.685 E(ANGL)=410.871 | | E(DIHE)=4078.529 E(IMPR)=87.013 E(VDW )=1795.244 E(ELEC)=-33320.132 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=67.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-26089.642 grad(E)=1.079 E(BOND)=786.546 E(ANGL)=410.851 | | E(DIHE)=4078.507 E(IMPR)=86.918 E(VDW )=1795.105 E(ELEC)=-33319.726 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=67.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-26092.014 grad(E)=0.889 E(BOND)=787.852 E(ANGL)=411.015 | | E(DIHE)=4078.746 E(IMPR)=86.275 E(VDW )=1797.006 E(ELEC)=-33325.250 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=67.186 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-26092.014 grad(E)=0.899 E(BOND)=787.874 E(ANGL)=411.020 | | E(DIHE)=4078.749 E(IMPR)=86.284 E(VDW )=1797.029 E(ELEC)=-33325.316 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=67.186 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-26094.283 grad(E)=0.695 E(BOND)=787.599 E(ANGL)=410.782 | | E(DIHE)=4078.757 E(IMPR)=86.104 E(VDW )=1798.468 E(ELEC)=-33328.365 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=67.186 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-26094.655 grad(E)=0.973 E(BOND)=787.709 E(ANGL)=410.818 | | E(DIHE)=4078.778 E(IMPR)=86.458 E(VDW )=1799.361 E(ELEC)=-33330.192 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=67.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-26095.935 grad(E)=1.480 E(BOND)=786.827 E(ANGL)=410.563 | | E(DIHE)=4078.800 E(IMPR)=87.401 E(VDW )=1801.812 E(ELEC)=-33333.645 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=67.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-26096.398 grad(E)=0.920 E(BOND)=786.991 E(ANGL)=410.556 | | E(DIHE)=4078.788 E(IMPR)=86.443 E(VDW )=1800.961 E(ELEC)=-33332.474 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=67.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-26098.520 grad(E)=0.631 E(BOND)=785.868 E(ANGL)=410.057 | | E(DIHE)=4078.757 E(IMPR)=86.234 E(VDW )=1802.424 E(ELEC)=-33334.082 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=67.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-26098.840 grad(E)=0.840 E(BOND)=785.479 E(ANGL)=409.932 | | E(DIHE)=4078.758 E(IMPR)=86.523 E(VDW )=1803.278 E(ELEC)=-33334.990 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=67.126 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-26100.835 grad(E)=0.862 E(BOND)=784.956 E(ANGL)=409.530 | | E(DIHE)=4078.604 E(IMPR)=86.921 E(VDW )=1805.336 E(ELEC)=-33338.433 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=67.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-26100.836 grad(E)=0.846 E(BOND)=784.957 E(ANGL)=409.531 | | E(DIHE)=4078.607 E(IMPR)=86.892 E(VDW )=1805.298 E(ELEC)=-33338.370 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=67.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-26102.693 grad(E)=0.784 E(BOND)=785.164 E(ANGL)=409.562 | | E(DIHE)=4078.541 E(IMPR)=86.821 E(VDW )=1807.438 E(ELEC)=-33342.574 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=67.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-26102.702 grad(E)=0.731 E(BOND)=785.118 E(ANGL)=409.538 | | E(DIHE)=4078.544 E(IMPR)=86.756 E(VDW )=1807.294 E(ELEC)=-33342.298 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=67.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-26104.500 grad(E)=0.615 E(BOND)=785.018 E(ANGL)=409.457 | | E(DIHE)=4078.546 E(IMPR)=86.520 E(VDW )=1808.902 E(ELEC)=-33345.203 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=67.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-26104.672 grad(E)=0.817 E(BOND)=785.147 E(ANGL)=409.528 | | E(DIHE)=4078.561 E(IMPR)=86.689 E(VDW )=1809.589 E(ELEC)=-33346.416 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=67.154 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-26105.939 grad(E)=1.221 E(BOND)=785.329 E(ANGL)=409.207 | | E(DIHE)=4078.557 E(IMPR)=87.050 E(VDW )=1811.939 E(ELEC)=-33350.253 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=67.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-26106.124 grad(E)=0.874 E(BOND)=785.193 E(ANGL)=409.234 | | E(DIHE)=4078.555 E(IMPR)=86.603 E(VDW )=1811.311 E(ELEC)=-33349.246 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=67.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-26107.972 grad(E)=0.625 E(BOND)=785.228 E(ANGL)=408.652 | | E(DIHE)=4078.516 E(IMPR)=86.340 E(VDW )=1813.040 E(ELEC)=-33352.105 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=67.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-26108.120 grad(E)=0.795 E(BOND)=785.378 E(ANGL)=408.524 | | E(DIHE)=4078.515 E(IMPR)=86.521 E(VDW )=1813.703 E(ELEC)=-33353.174 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=67.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-26109.823 grad(E)=0.839 E(BOND)=786.050 E(ANGL)=408.408 | | E(DIHE)=4078.408 E(IMPR)=86.588 E(VDW )=1815.834 E(ELEC)=-33357.681 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=67.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-26109.826 grad(E)=0.870 E(BOND)=786.089 E(ANGL)=408.412 | | E(DIHE)=4078.404 E(IMPR)=86.626 E(VDW )=1815.914 E(ELEC)=-33357.848 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=67.244 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-26111.246 grad(E)=0.862 E(BOND)=787.351 E(ANGL)=408.943 | | E(DIHE)=4078.234 E(IMPR)=86.657 E(VDW )=1818.305 E(ELEC)=-33363.308 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=67.264 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-26111.287 grad(E)=0.728 E(BOND)=787.124 E(ANGL)=408.836 | | E(DIHE)=4078.256 E(IMPR)=86.498 E(VDW )=1817.958 E(ELEC)=-33362.528 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=67.261 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-26112.725 grad(E)=0.531 E(BOND)=787.653 E(ANGL)=409.026 | | E(DIHE)=4078.115 E(IMPR)=86.424 E(VDW )=1819.465 E(ELEC)=-33365.821 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=67.265 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-26113.005 grad(E)=0.742 E(BOND)=788.215 E(ANGL)=409.281 | | E(DIHE)=4078.028 E(IMPR)=86.689 E(VDW )=1820.502 E(ELEC)=-33368.047 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=67.270 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-26114.268 grad(E)=0.961 E(BOND)=788.927 E(ANGL)=408.938 | | E(DIHE)=4077.950 E(IMPR)=87.115 E(VDW )=1823.138 E(ELEC)=-33372.637 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=67.259 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-26114.363 grad(E)=0.744 E(BOND)=788.712 E(ANGL)=408.967 | | E(DIHE)=4077.964 E(IMPR)=86.789 E(VDW )=1822.578 E(ELEC)=-33371.677 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=67.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-26116.117 grad(E)=0.538 E(BOND)=788.767 E(ANGL)=408.134 | | E(DIHE)=4078.015 E(IMPR)=86.411 E(VDW )=1824.761 E(ELEC)=-33374.649 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=67.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-26116.279 grad(E)=0.695 E(BOND)=788.958 E(ANGL)=407.909 | | E(DIHE)=4078.044 E(IMPR)=86.484 E(VDW )=1825.671 E(ELEC)=-33375.863 | | E(HARM)=0.000 E(CDIH)=5.276 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-26118.002 grad(E)=0.817 E(BOND)=789.130 E(ANGL)=407.722 | | E(DIHE)=4078.130 E(IMPR)=86.434 E(VDW )=1828.445 E(ELEC)=-33380.346 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=67.259 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-26118.004 grad(E)=0.843 E(BOND)=789.149 E(ANGL)=407.724 | | E(DIHE)=4078.133 E(IMPR)=86.460 E(VDW )=1828.534 E(ELEC)=-33380.487 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=67.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-26119.171 grad(E)=0.966 E(BOND)=789.550 E(ANGL)=408.149 | | E(DIHE)=4078.055 E(IMPR)=86.650 E(VDW )=1831.492 E(ELEC)=-33385.437 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=67.309 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-26119.307 grad(E)=0.701 E(BOND)=789.375 E(ANGL)=407.990 | | E(DIHE)=4078.072 E(IMPR)=86.332 E(VDW )=1830.761 E(ELEC)=-33384.230 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=67.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-26120.577 grad(E)=0.489 E(BOND)=788.957 E(ANGL)=408.046 | | E(DIHE)=4077.968 E(IMPR)=86.083 E(VDW )=1832.334 E(ELEC)=-33386.349 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=67.321 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-26120.824 grad(E)=0.669 E(BOND)=788.838 E(ANGL)=408.187 | | E(DIHE)=4077.906 E(IMPR)=86.225 E(VDW )=1833.410 E(ELEC)=-33387.776 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=67.340 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-26121.864 grad(E)=0.955 E(BOND)=787.926 E(ANGL)=407.922 | | E(DIHE)=4077.909 E(IMPR)=86.328 E(VDW )=1835.756 E(ELEC)=-33390.194 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=67.381 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-26121.930 grad(E)=0.756 E(BOND)=788.049 E(ANGL)=407.940 | | E(DIHE)=4077.906 E(IMPR)=86.138 E(VDW )=1835.290 E(ELEC)=-33389.720 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=67.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-26123.097 grad(E)=0.618 E(BOND)=787.325 E(ANGL)=407.624 | | E(DIHE)=4077.923 E(IMPR)=85.982 E(VDW )=1837.102 E(ELEC)=-33391.581 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=67.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-26123.101 grad(E)=0.652 E(BOND)=787.295 E(ANGL)=407.614 | | E(DIHE)=4077.924 E(IMPR)=86.013 E(VDW )=1837.209 E(ELEC)=-33391.689 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=67.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-26124.326 grad(E)=0.509 E(BOND)=786.999 E(ANGL)=407.492 | | E(DIHE)=4077.879 E(IMPR)=85.943 E(VDW )=1838.603 E(ELEC)=-33393.719 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=67.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-26124.571 grad(E)=0.732 E(BOND)=786.958 E(ANGL)=407.516 | | E(DIHE)=4077.854 E(IMPR)=86.191 E(VDW )=1839.576 E(ELEC)=-33395.112 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=67.427 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-26125.760 grad(E)=0.764 E(BOND)=787.606 E(ANGL)=407.709 | | E(DIHE)=4077.751 E(IMPR)=86.250 E(VDW )=1841.996 E(ELEC)=-33399.489 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=67.428 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26125.805 grad(E)=0.631 E(BOND)=787.454 E(ANGL)=407.648 | | E(DIHE)=4077.766 E(IMPR)=86.093 E(VDW )=1841.604 E(ELEC)=-33398.790 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=67.427 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-26127.096 grad(E)=0.447 E(BOND)=788.010 E(ANGL)=407.504 | | E(DIHE)=4077.724 E(IMPR)=86.021 E(VDW )=1843.104 E(ELEC)=-33401.932 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=67.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-26127.349 grad(E)=0.616 E(BOND)=788.600 E(ANGL)=407.544 | | E(DIHE)=4077.703 E(IMPR)=86.206 E(VDW )=1844.139 E(ELEC)=-33404.059 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=67.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-26128.559 grad(E)=0.825 E(BOND)=789.320 E(ANGL)=406.969 | | E(DIHE)=4077.632 E(IMPR)=86.623 E(VDW )=1846.640 E(ELEC)=-33408.118 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=67.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-26128.598 grad(E)=0.695 E(BOND)=789.161 E(ANGL)=407.022 | | E(DIHE)=4077.641 E(IMPR)=86.434 E(VDW )=1846.258 E(ELEC)=-33407.508 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=67.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-26129.620 grad(E)=0.789 E(BOND)=789.530 E(ANGL)=406.537 | | E(DIHE)=4077.565 E(IMPR)=86.767 E(VDW )=1848.423 E(ELEC)=-33410.639 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=67.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26129.655 grad(E)=0.658 E(BOND)=789.433 E(ANGL)=406.586 | | E(DIHE)=4077.576 E(IMPR)=86.597 E(VDW )=1848.085 E(ELEC)=-33410.156 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=67.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-26130.806 grad(E)=0.538 E(BOND)=789.574 E(ANGL)=406.574 | | E(DIHE)=4077.494 E(IMPR)=86.495 E(VDW )=1849.701 E(ELEC)=-33412.771 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=67.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-26130.859 grad(E)=0.659 E(BOND)=789.673 E(ANGL)=406.607 | | E(DIHE)=4077.475 E(IMPR)=86.611 E(VDW )=1850.138 E(ELEC)=-33413.468 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=67.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-26131.976 grad(E)=0.769 E(BOND)=790.138 E(ANGL)=406.887 | | E(DIHE)=4077.522 E(IMPR)=86.702 E(VDW )=1852.089 E(ELEC)=-33417.422 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=67.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26131.982 grad(E)=0.716 E(BOND)=790.089 E(ANGL)=406.857 | | E(DIHE)=4077.518 E(IMPR)=86.645 E(VDW )=1851.955 E(ELEC)=-33417.154 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=67.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-26133.157 grad(E)=0.624 E(BOND)=790.590 E(ANGL)=407.124 | | E(DIHE)=4077.635 E(IMPR)=86.561 E(VDW )=1853.761 E(ELEC)=-33420.913 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=66.974 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-26133.159 grad(E)=0.654 E(BOND)=790.626 E(ANGL)=407.145 | | E(DIHE)=4077.641 E(IMPR)=86.589 E(VDW )=1853.851 E(ELEC)=-33421.097 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=66.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-26134.193 grad(E)=0.658 E(BOND)=790.645 E(ANGL)=407.080 | | E(DIHE)=4077.748 E(IMPR)=86.714 E(VDW )=1855.454 E(ELEC)=-33423.791 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=66.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26134.197 grad(E)=0.695 E(BOND)=790.657 E(ANGL)=407.083 | | E(DIHE)=4077.754 E(IMPR)=86.757 E(VDW )=1855.549 E(ELEC)=-33423.948 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=66.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-26135.316 grad(E)=0.515 E(BOND)=790.173 E(ANGL)=406.756 | | E(DIHE)=4077.884 E(IMPR)=86.724 E(VDW )=1857.263 E(ELEC)=-33425.959 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=66.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26135.323 grad(E)=0.556 E(BOND)=790.153 E(ANGL)=406.742 | | E(DIHE)=4077.896 E(IMPR)=86.770 E(VDW )=1857.411 E(ELEC)=-33426.131 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=66.937 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-26136.327 grad(E)=0.401 E(BOND)=789.412 E(ANGL)=406.554 | | E(DIHE)=4077.904 E(IMPR)=86.580 E(VDW )=1858.676 E(ELEC)=-33427.319 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=66.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-26136.521 grad(E)=0.556 E(BOND)=789.069 E(ANGL)=406.522 | | E(DIHE)=4077.914 E(IMPR)=86.648 E(VDW )=1859.536 E(ELEC)=-33428.112 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=66.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-26137.379 grad(E)=0.851 E(BOND)=788.762 E(ANGL)=406.736 | | E(DIHE)=4077.817 E(IMPR)=86.853 E(VDW )=1861.791 E(ELEC)=-33431.251 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=66.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-26137.453 grad(E)=0.653 E(BOND)=788.770 E(ANGL)=406.653 | | E(DIHE)=4077.837 E(IMPR)=86.652 E(VDW )=1861.290 E(ELEC)=-33430.563 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=66.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-26138.405 grad(E)=0.569 E(BOND)=788.896 E(ANGL)=406.828 | | E(DIHE)=4077.855 E(IMPR)=86.551 E(VDW )=1863.028 E(ELEC)=-33433.429 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=66.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26138.405 grad(E)=0.581 E(BOND)=788.903 E(ANGL)=406.835 | | E(DIHE)=4077.856 E(IMPR)=86.561 E(VDW )=1863.067 E(ELEC)=-33433.491 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=66.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-26139.347 grad(E)=0.501 E(BOND)=789.126 E(ANGL)=406.789 | | E(DIHE)=4077.886 E(IMPR)=86.583 E(VDW )=1864.416 E(ELEC)=-33435.929 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=66.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-26139.416 grad(E)=0.645 E(BOND)=789.269 E(ANGL)=406.813 | | E(DIHE)=4077.899 E(IMPR)=86.735 E(VDW )=1864.895 E(ELEC)=-33436.781 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=66.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-26140.246 grad(E)=0.701 E(BOND)=789.693 E(ANGL)=406.631 | | E(DIHE)=4077.870 E(IMPR)=86.926 E(VDW )=1866.684 E(ELEC)=-33439.731 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=66.792 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26140.273 grad(E)=0.587 E(BOND)=789.599 E(ANGL)=406.640 | | E(DIHE)=4077.873 E(IMPR)=86.800 E(VDW )=1866.411 E(ELEC)=-33439.286 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=66.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-26141.155 grad(E)=0.486 E(BOND)=789.775 E(ANGL)=406.490 | | E(DIHE)=4077.804 E(IMPR)=86.719 E(VDW )=1867.675 E(ELEC)=-33441.295 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=66.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-26141.208 grad(E)=0.611 E(BOND)=789.883 E(ANGL)=406.477 | | E(DIHE)=4077.785 E(IMPR)=86.818 E(VDW )=1868.075 E(ELEC)=-33441.923 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=66.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-26141.952 grad(E)=0.696 E(BOND)=790.535 E(ANGL)=406.484 | | E(DIHE)=4077.669 E(IMPR)=86.964 E(VDW )=1869.783 E(ELEC)=-33445.054 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=66.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26141.984 grad(E)=0.569 E(BOND)=790.394 E(ANGL)=406.464 | | E(DIHE)=4077.688 E(IMPR)=86.836 E(VDW )=1869.491 E(ELEC)=-33444.524 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=66.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-26142.867 grad(E)=0.384 E(BOND)=791.024 E(ANGL)=406.450 | | E(DIHE)=4077.625 E(IMPR)=86.753 E(VDW )=1870.740 E(ELEC)=-33447.133 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=66.810 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-26142.960 grad(E)=0.493 E(BOND)=791.393 E(ANGL)=406.497 | | E(DIHE)=4077.599 E(IMPR)=86.862 E(VDW )=1871.304 E(ELEC)=-33448.296 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=66.822 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-26143.897 grad(E)=0.396 E(BOND)=791.830 E(ANGL)=406.368 | | E(DIHE)=4077.603 E(IMPR)=86.705 E(VDW )=1872.686 E(ELEC)=-33450.840 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=66.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-26143.979 grad(E)=0.517 E(BOND)=792.103 E(ANGL)=406.377 | | E(DIHE)=4077.607 E(IMPR)=86.753 E(VDW )=1873.242 E(ELEC)=-33451.850 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=66.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-26144.592 grad(E)=0.866 E(BOND)=791.907 E(ANGL)=406.054 | | E(DIHE)=4077.632 E(IMPR)=87.085 E(VDW )=1875.040 E(ELEC)=-33454.199 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=66.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-26144.708 grad(E)=0.601 E(BOND)=791.908 E(ANGL)=406.110 | | E(DIHE)=4077.623 E(IMPR)=86.802 E(VDW )=1874.522 E(ELEC)=-33453.531 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=66.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-26145.542 grad(E)=0.445 E(BOND)=791.485 E(ANGL)=405.958 | | E(DIHE)=4077.485 E(IMPR)=86.733 E(VDW )=1875.786 E(ELEC)=-33454.901 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=67.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-26145.560 grad(E)=0.509 E(BOND)=791.446 E(ANGL)=405.953 | | E(DIHE)=4077.463 E(IMPR)=86.785 E(VDW )=1876.002 E(ELEC)=-33455.131 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=67.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-26146.248 grad(E)=0.489 E(BOND)=791.202 E(ANGL)=405.909 | | E(DIHE)=4077.389 E(IMPR)=86.836 E(VDW )=1877.060 E(ELEC)=-33456.619 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=67.134 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-26146.261 grad(E)=0.558 E(BOND)=791.184 E(ANGL)=405.916 | | E(DIHE)=4077.378 E(IMPR)=86.901 E(VDW )=1877.226 E(ELEC)=-33456.849 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=67.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-26146.976 grad(E)=0.502 E(BOND)=791.028 E(ANGL)=406.008 | | E(DIHE)=4077.356 E(IMPR)=86.774 E(VDW )=1878.399 E(ELEC)=-33458.636 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=67.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26146.976 grad(E)=0.511 E(BOND)=791.029 E(ANGL)=406.012 | | E(DIHE)=4077.356 E(IMPR)=86.779 E(VDW )=1878.422 E(ELEC)=-33458.671 | | E(HARM)=0.000 E(CDIH)=4.857 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-26147.625 grad(E)=0.493 E(BOND)=790.825 E(ANGL)=406.102 | | E(DIHE)=4077.307 E(IMPR)=86.612 E(VDW )=1879.342 E(ELEC)=-33460.010 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=67.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-26147.631 grad(E)=0.541 E(BOND)=790.817 E(ANGL)=406.119 | | E(DIHE)=4077.302 E(IMPR)=86.632 E(VDW )=1879.439 E(ELEC)=-33460.149 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=67.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-26148.249 grad(E)=0.519 E(BOND)=790.571 E(ANGL)=406.046 | | E(DIHE)=4077.262 E(IMPR)=86.522 E(VDW )=1880.359 E(ELEC)=-33461.283 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=67.335 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26148.251 grad(E)=0.491 E(BOND)=790.577 E(ANGL)=406.046 | | E(DIHE)=4077.264 E(IMPR)=86.506 E(VDW )=1880.309 E(ELEC)=-33461.223 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=67.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-26148.939 grad(E)=0.344 E(BOND)=790.406 E(ANGL)=405.868 | | E(DIHE)=4077.228 E(IMPR)=86.375 E(VDW )=1880.959 E(ELEC)=-33462.034 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=67.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-26149.036 grad(E)=0.457 E(BOND)=790.392 E(ANGL)=405.819 | | E(DIHE)=4077.214 E(IMPR)=86.436 E(VDW )=1881.316 E(ELEC)=-33462.471 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=67.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-26149.835 grad(E)=0.399 E(BOND)=790.627 E(ANGL)=405.764 | | E(DIHE)=4077.158 E(IMPR)=86.500 E(VDW )=1882.172 E(ELEC)=-33464.306 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=67.366 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-26149.860 grad(E)=0.473 E(BOND)=790.726 E(ANGL)=405.781 | | E(DIHE)=4077.148 E(IMPR)=86.570 E(VDW )=1882.356 E(ELEC)=-33464.693 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=67.369 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-26150.322 grad(E)=0.757 E(BOND)=791.482 E(ANGL)=406.088 | | E(DIHE)=4077.188 E(IMPR)=86.875 E(VDW )=1883.402 E(ELEC)=-33467.633 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=67.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-26150.433 grad(E)=0.507 E(BOND)=791.203 E(ANGL)=405.965 | | E(DIHE)=4077.174 E(IMPR)=86.616 E(VDW )=1883.079 E(ELEC)=-33466.737 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=67.360 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-26151.116 grad(E)=0.386 E(BOND)=791.736 E(ANGL)=406.134 | | E(DIHE)=4077.143 E(IMPR)=86.504 E(VDW )=1883.770 E(ELEC)=-33468.679 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=67.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-26151.142 grad(E)=0.462 E(BOND)=791.903 E(ANGL)=406.199 | | E(DIHE)=4077.136 E(IMPR)=86.540 E(VDW )=1883.938 E(ELEC)=-33469.141 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=67.321 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-26151.704 grad(E)=0.546 E(BOND)=792.125 E(ANGL)=405.959 | | E(DIHE)=4077.137 E(IMPR)=86.617 E(VDW )=1884.602 E(ELEC)=-33470.408 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=67.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-26151.706 grad(E)=0.518 E(BOND)=792.108 E(ANGL)=405.967 | | E(DIHE)=4077.137 E(IMPR)=86.594 E(VDW )=1884.569 E(ELEC)=-33470.345 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=67.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-26152.322 grad(E)=0.399 E(BOND)=792.244 E(ANGL)=405.639 | | E(DIHE)=4077.143 E(IMPR)=86.538 E(VDW )=1885.213 E(ELEC)=-33471.338 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=67.252 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-26152.327 grad(E)=0.435 E(BOND)=792.274 E(ANGL)=405.615 | | E(DIHE)=4077.144 E(IMPR)=86.562 E(VDW )=1885.280 E(ELEC)=-33471.439 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=67.249 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-26152.866 grad(E)=0.416 E(BOND)=792.314 E(ANGL)=405.532 | | E(DIHE)=4077.129 E(IMPR)=86.500 E(VDW )=1885.757 E(ELEC)=-33472.333 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=67.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-26152.895 grad(E)=0.522 E(BOND)=792.355 E(ANGL)=405.527 | | E(DIHE)=4077.126 E(IMPR)=86.556 E(VDW )=1885.899 E(ELEC)=-33472.594 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=67.252 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-26153.395 grad(E)=0.511 E(BOND)=792.461 E(ANGL)=405.656 | | E(DIHE)=4077.154 E(IMPR)=86.475 E(VDW )=1886.480 E(ELEC)=-33473.855 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=67.254 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-26153.402 grad(E)=0.452 E(BOND)=792.437 E(ANGL)=405.635 | | E(DIHE)=4077.150 E(IMPR)=86.445 E(VDW )=1886.416 E(ELEC)=-33473.720 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=67.254 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-26153.935 grad(E)=0.320 E(BOND)=792.393 E(ANGL)=405.767 | | E(DIHE)=4077.191 E(IMPR)=86.322 E(VDW )=1886.798 E(ELEC)=-33474.611 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=67.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-26154.054 grad(E)=0.440 E(BOND)=792.436 E(ANGL)=405.914 | | E(DIHE)=4077.226 E(IMPR)=86.369 E(VDW )=1887.088 E(ELEC)=-33475.271 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=67.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-26154.649 grad(E)=0.491 E(BOND)=792.016 E(ANGL)=405.844 | | E(DIHE)=4077.178 E(IMPR)=86.420 E(VDW )=1887.738 E(ELEC)=-33475.962 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=67.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-26154.650 grad(E)=0.469 E(BOND)=792.027 E(ANGL)=405.842 | | E(DIHE)=4077.180 E(IMPR)=86.403 E(VDW )=1887.709 E(ELEC)=-33475.932 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=67.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-26155.162 grad(E)=0.496 E(BOND)=791.495 E(ANGL)=405.724 | | E(DIHE)=4077.158 E(IMPR)=86.501 E(VDW )=1888.242 E(ELEC)=-33476.349 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=67.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-26155.172 grad(E)=0.431 E(BOND)=791.545 E(ANGL)=405.729 | | E(DIHE)=4077.160 E(IMPR)=86.443 E(VDW )=1888.174 E(ELEC)=-33476.298 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=67.111 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-26155.713 grad(E)=0.366 E(BOND)=791.264 E(ANGL)=405.721 | | E(DIHE)=4077.190 E(IMPR)=86.359 E(VDW )=1888.505 E(ELEC)=-33476.776 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=67.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-26155.746 grad(E)=0.460 E(BOND)=791.214 E(ANGL)=405.743 | | E(DIHE)=4077.201 E(IMPR)=86.400 E(VDW )=1888.613 E(ELEC)=-33476.926 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=67.014 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-26156.140 grad(E)=0.590 E(BOND)=791.213 E(ANGL)=405.994 | | E(DIHE)=4077.098 E(IMPR)=86.489 E(VDW )=1889.111 E(ELEC)=-33477.955 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=66.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-26156.183 grad(E)=0.436 E(BOND)=791.190 E(ANGL)=405.919 | | E(DIHE)=4077.121 E(IMPR)=86.373 E(VDW )=1888.991 E(ELEC)=-33477.711 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=66.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-26156.712 grad(E)=0.305 E(BOND)=791.331 E(ANGL)=406.111 | | E(DIHE)=4077.019 E(IMPR)=86.420 E(VDW )=1889.359 E(ELEC)=-33478.785 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=66.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-26156.792 grad(E)=0.406 E(BOND)=791.482 E(ANGL)=406.264 | | E(DIHE)=4076.963 E(IMPR)=86.538 E(VDW )=1889.571 E(ELEC)=-33479.390 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=66.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-26157.059 grad(E)=0.725 E(BOND)=791.718 E(ANGL)=406.415 | | E(DIHE)=4076.796 E(IMPR)=86.828 E(VDW )=1890.044 E(ELEC)=-33480.553 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=66.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-26157.146 grad(E)=0.467 E(BOND)=791.613 E(ANGL)=406.348 | | E(DIHE)=4076.850 E(IMPR)=86.606 E(VDW )=1889.886 E(ELEC)=-33480.170 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=66.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-26157.618 grad(E)=0.299 E(BOND)=791.733 E(ANGL)=406.326 | | E(DIHE)=4076.733 E(IMPR)=86.473 E(VDW )=1890.180 E(ELEC)=-33480.753 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=66.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-26157.678 grad(E)=0.380 E(BOND)=791.845 E(ANGL)=406.348 | | E(DIHE)=4076.675 E(IMPR)=86.488 E(VDW )=1890.332 E(ELEC)=-33481.045 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=66.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-26158.149 grad(E)=0.303 E(BOND)=792.010 E(ANGL)=406.162 | | E(DIHE)=4076.699 E(IMPR)=86.332 E(VDW )=1890.588 E(ELEC)=-33481.635 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=66.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-26158.214 grad(E)=0.416 E(BOND)=792.150 E(ANGL)=406.096 | | E(DIHE)=4076.715 E(IMPR)=86.339 E(VDW )=1890.727 E(ELEC)=-33481.946 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=66.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-26158.626 grad(E)=0.499 E(BOND)=792.704 E(ANGL)=405.891 | | E(DIHE)=4076.806 E(IMPR)=86.277 E(VDW )=1891.036 E(ELEC)=-33483.101 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=66.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-26158.649 grad(E)=0.399 E(BOND)=792.578 E(ANGL)=405.916 | | E(DIHE)=4076.788 E(IMPR)=86.228 E(VDW )=1890.976 E(ELEC)=-33482.885 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=66.748 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-26159.112 grad(E)=0.326 E(BOND)=792.925 E(ANGL)=405.811 | | E(DIHE)=4076.815 E(IMPR)=86.216 E(VDW )=1891.145 E(ELEC)=-33483.807 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=66.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-26159.124 grad(E)=0.380 E(BOND)=793.012 E(ANGL)=405.803 | | E(DIHE)=4076.821 E(IMPR)=86.252 E(VDW )=1891.178 E(ELEC)=-33483.982 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=66.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-26159.560 grad(E)=0.420 E(BOND)=792.929 E(ANGL)=405.692 | | E(DIHE)=4076.842 E(IMPR)=86.247 E(VDW )=1891.333 E(ELEC)=-33484.431 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=66.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-26159.560 grad(E)=0.423 E(BOND)=792.929 E(ANGL)=405.692 | | E(DIHE)=4076.842 E(IMPR)=86.249 E(VDW )=1891.334 E(ELEC)=-33484.434 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=66.847 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.045 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.205 E(NOE)= 2.101 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.715 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.215 E(NOE)= 2.304 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.069 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.229 E(NOE)= 2.617 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 3 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 3 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.387 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.177 E(NOE)= 1.567 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.284 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.154 E(NOE)= 1.185 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.045 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.205 E(NOE)= 2.101 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.646 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.146 E(NOE)= 1.060 ========== spectrum 1 restraint 467 ========== set-i-atoms 36 ARG HD2 set-j-atoms 40 ARG HN R= 5.638 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.138 E(NOE)= 0.950 ========== spectrum 1 restraint 656 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 81 ALA HN R= 5.592 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.610 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.227 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.147 E(NOE)= 1.078 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.196 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.136 E(NOE)= 0.923 ========== spectrum 1 restraint 1025 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD2 R= 4.415 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.715 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.215 E(NOE)= 2.304 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.329 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 1234 ========== set-i-atoms 10 ARG HE set-j-atoms 38 TRP HD1 R= 5.613 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.113 E(NOE)= 0.644 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.661 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.161 E(NOE)= 1.295 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.342 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.658 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.158 E(NOE)= 1.249 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.475 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 1613 ========== set-i-atoms 17 HIS HD2 set-j-atoms 19 GLU HB2 R= 5.305 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.145 E(NOE)= 1.057 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.691 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.181 E(NOE)= 1.634 ========== spectrum 1 restraint 1640 ========== set-i-atoms 18 TYR HD1 18 TYR HD2 set-j-atoms 362 LEU HB2 R= 4.910 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 1649 ========== set-i-atoms 28 LEU HD11 28 LEU HD12 28 LEU HD13 set-j-atoms 358 PHE HB2 R= 4.933 NOE= 0.00 (- 0.00/+ 4.83) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 1807 ========== set-i-atoms 347 GLU HN set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 5.599 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.069 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.229 E(NOE)= 2.617 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.620 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 2429 ========== set-i-atoms 377 SER HB2 set-j-atoms 378 PRO HD1 R= 4.807 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 2466 ========== set-i-atoms 28 LEU HD21 28 LEU HD22 28 LEU HD23 set-j-atoms 379 GLU HG2 R= 5.610 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 2575 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 set-j-atoms 335 CYS HB2 R= 5.189 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.109 E(NOE)= 0.599 ========== spectrum 1 restraint 2583 ========== set-i-atoms 339 LEU HG set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.942 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.152 E(NOE)= 1.153 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.188 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.128 E(NOE)= 0.820 ========== 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= 4.457 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.147 E(NOE)= 1.087 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.693 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.193 E(NOE)= 1.861 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.349 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.129 E(NOE)= 0.837 ========== spectrum 1 restraint 2859 ========== set-i-atoms 310 ARG HE set-j-atoms 338 TRP HD1 R= 5.620 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.623 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 3077 ========== set-i-atoms 380 GLU HN set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 5.630 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.160 E(NOE)= 1.275 ========== spectrum 1 restraint 3082 ========== set-i-atoms 359 LEU HD11 359 LEU HD12 359 LEU HD13 set-j-atoms 381 ALA HN R= 5.584 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.368 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.138 E(NOE)= 0.952 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.632 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.132 E(NOE)= 0.872 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.260 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 3214 ========== set-i-atoms 338 TRP HB1 set-j-atoms 338 TRP HD1 R= 3.866 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.470 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.130 E(NOE)= 0.850 ========== spectrum 1 restraint 3259 ========== set-i-atoms 317 HIS HD2 set-j-atoms 319 GLU HB2 R= 5.303 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.143 E(NOE)= 1.016 ========== 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= 3.686 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.176 E(NOE)= 1.557 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.078 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.128 E(NOE)= 0.821 ========== spectrum 1 restraint 3401 ========== set-i-atoms 25 GLN HG1 25 GLN HG2 set-j-atoms 26 GLU HN R= 4.495 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.115 E(NOE)= 0.662 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 45 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 45 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 45.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.181398E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.556 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.556481 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 19 N | 19 CA ) 1.397 1.458 -0.061 0.920 250.000 ( 25 CD | 25 NE2 ) 1.277 1.328 -0.051 0.643 250.000 ( 36 CA | 36 CB ) 1.477 1.530 -0.053 0.701 250.000 ( 36 CG | 36 CD ) 1.462 1.520 -0.058 0.846 250.000 ( 319 N | 319 CA ) 1.402 1.458 -0.056 0.773 250.000 ( 325 CD | 325 NE2 ) 1.277 1.328 -0.051 0.646 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177863E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CD | 10 NE | 10 HE ) 111.882 118.099 -6.217 0.589 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 113.468 120.002 -6.534 0.650 50.000 ( 10 HH21| 10 NH2 | 10 HH22) 114.419 120.002 -5.583 0.475 50.000 ( 11 HN | 11 N | 11 CA ) 113.307 119.237 -5.930 0.536 50.000 ( 11 CB | 11 CG | 11 HG ) 101.182 109.249 -8.067 0.991 50.000 ( 12 HH11| 12 NH1 | 12 HH12) 114.983 120.002 -5.019 0.384 50.000 ( 13 CA | 13 CB | 13 CG ) 119.013 113.794 5.219 2.075 250.000 ( 25 CB | 25 CG | 25 CD ) 117.654 112.594 5.060 1.949 250.000 ( 32 N | 32 CA | 32 HA ) 101.212 108.051 -6.839 0.712 50.000 ( 32 N | 32 CA | 32 CB ) 115.483 110.476 5.006 1.909 250.000 ( 32 HA | 32 CA | 32 C ) 102.294 108.991 -6.698 0.683 50.000 ( 32 HH11| 32 NH1 | 32 HH12) 113.291 120.002 -6.710 0.686 50.000 ( 32 HH21| 32 NH2 | 32 HH22) 114.146 120.002 -5.856 0.522 50.000 ( 35 CA | 35 CB | 35 HB2 ) 114.704 109.283 5.421 0.448 50.000 ( 36 CG | 36 CD | 36 HD2 ) 101.785 108.724 -6.939 0.733 50.000 ( 40 HN | 40 N | 40 CA ) 111.698 119.237 -7.539 0.866 50.000 ( 49 CG | 49 SD | 49 CE ) 95.710 100.899 -5.189 2.050 250.000 ( 53 CB | 53 CA | 53 C ) 115.324 110.109 5.214 2.071 250.000 ( 71 N | 71 CA | 71 HA ) 102.452 108.051 -5.599 0.477 50.000 ( 71 HA | 71 CA | 71 C ) 103.570 108.991 -5.422 0.448 50.000 ( 74 N | 74 CA | 74 HA ) 102.149 108.051 -5.901 0.530 50.000 ( 74 N | 74 CA | 74 CB ) 116.921 110.476 6.445 3.163 250.000 ( 74 HD2 | 74 CD | 74 NE ) 114.192 108.903 5.289 0.426 50.000 ( 84 N | 84 CA | 84 HA ) 99.960 108.051 -8.091 0.997 50.000 ( 84 N | 84 CA | 84 CB ) 117.213 110.476 6.736 3.456 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.521 120.002 -5.481 0.458 50.000 ( 310 CD | 310 NE | 310 HE ) 113.080 118.099 -5.019 0.384 50.000 ( 310 CZ | 310 NH1 | 310 HH11) 125.262 119.999 5.263 0.422 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 112.806 120.002 -7.195 0.789 50.000 ( 311 HN | 311 N | 311 CA ) 113.579 119.237 -5.658 0.488 50.000 ( 311 CB | 311 CG | 311 HG ) 99.994 109.249 -9.254 1.304 50.000 ( 312 HH11| 312 NH1 | 312 HH12) 114.574 120.002 -5.428 0.449 50.000 ( 314 HH11| 314 NH1 | 314 HH12) 114.508 120.002 -5.494 0.460 50.000 ( 325 CA | 325 CB | 325 CG ) 119.739 114.059 5.680 2.457 250.000 ( 325 CB | 325 CG | 325 CD ) 118.172 112.594 5.577 2.369 250.000 ( 332 N | 332 CA | 332 HA ) 102.052 108.051 -5.999 0.548 50.000 ( 332 HA | 332 CA | 332 C ) 102.991 108.991 -6.000 0.548 50.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.377 120.002 -5.625 0.482 50.000 ( 336 CB | 336 CA | 336 C ) 115.222 110.109 5.113 1.991 250.000 ( 336 HH11| 336 NH1 | 336 HH12) 114.654 120.002 -5.347 0.436 50.000 ( 340 HH11| 340 NH1 | 340 HH12) 114.512 120.002 -5.490 0.459 50.000 ( 340 HH21| 340 NH2 | 340 HH22) 114.002 120.002 -5.999 0.548 50.000 ( 349 CG | 349 SD | 349 CE ) 95.430 100.899 -5.469 2.278 250.000 ( 353 CB | 353 CA | 353 C ) 115.741 110.109 5.631 2.415 250.000 ( 362 CA | 362 CB | 362 HB2 ) 103.396 109.283 -5.887 0.528 50.000 ( 369 HH11| 369 NH1 | 369 HH12) 114.877 120.002 -5.125 0.400 50.000 ( 374 N | 374 CA | 374 CB ) 116.557 110.476 6.081 2.816 250.000 ( 374 HD2 | 374 CD | 374 NE ) 115.804 108.903 6.901 0.725 50.000 ( 389 HH21| 389 NH2 | 389 HH22) 114.951 120.002 -5.051 0.389 50.000 ( 390 N | 390 CA | 390 HA ) 101.997 108.051 -6.054 0.558 50.000 ( 390 HA | 390 CA | 390 C ) 103.413 108.991 -5.578 0.474 50.000 ( 391 N | 391 CA | 391 C ) 105.841 111.140 -5.299 2.138 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 52 RMS deviation= 1.207 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.20677 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 52.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 26 CA | 26 C | 27 N | 27 CA ) 174.087 180.000 5.913 1.065 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.201 180.000 7.799 1.853 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.502 180.000 6.498 1.286 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.173 180.000 5.827 1.034 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -168.726 180.000 -11.274 3.872 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.727 180.000 5.273 0.847 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 173.621 180.000 6.379 1.240 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 173.656 180.000 6.344 1.226 100.000 0 ( 332 CA | 332 C | 333 N | 333 CA ) 172.515 180.000 7.485 1.706 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 173.931 180.000 6.069 1.122 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 172.586 180.000 7.414 1.674 100.000 0 ( 369 CA | 369 C | 370 N | 370 CA ) 174.433 180.000 5.567 0.944 100.000 0 ( 370 CA | 370 C | 371 N | 371 CA ) -173.868 180.000 -6.132 1.146 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -169.066 180.000 -10.934 3.642 100.000 0 ( 385 CA | 385 C | 386 N | 386 CA ) 174.347 180.000 5.653 0.973 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.146 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14645 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 7369 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7369 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 358046 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6789.904 grad(E)=3.117 E(BOND)=77.396 E(ANGL)=347.157 | | E(DIHE)=815.368 E(IMPR)=86.249 E(VDW )=-828.381 E(ELEC)=-7359.521 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=66.847 | | 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 | ------------------------------------------------------------------------------- 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 7369 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_14.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= 7369 current= 0 HEAP: maximum use= 2967309 current use= 822672 X-PLOR: total CPU time= 1538.7800 s X-PLOR: entry time at 16:23:39 21-Dec-05 X-PLOR: exit time at 16:49:19 21-Dec-05