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 16:28:39 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_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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_13." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5156.97 COOR>REMARK E-NOE_restraints: 154.982 COOR>REMARK E-CDIH_restraints: 6.74593 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.762058E-02 COOR>REMARK RMS-CDIH_restraints: 0.647629 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 14 64 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:21:38 created by user: COOR>ATOM 1 HA1 GLY 1 5.551 0.265 1.621 1.00 38.36 COOR>ATOM 2 HA2 GLY 1 5.779 -0.467 3.203 1.00 38.36 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 52.520000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 3.517000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.928000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.840000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.976000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.711000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2986(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 5448(MAXT= 36000) NGRP= 253(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3778(MAXA= 36000) NBOND= 3529(MAXB= 36000) NTHETA= 5664(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3199(MAXA= 36000) NBOND= 3143(MAXB= 36000) NTHETA= 5471(MAXT= 36000) NGRP= 276(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3847(MAXA= 36000) NBOND= 3575(MAXB= 36000) NTHETA= 5687(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3253(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 5489(MAXT= 36000) NGRP= 294(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3901(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 5705(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3430(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 5548(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4078(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 5764(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3604(MAXA= 36000) NBOND= 3413(MAXB= 36000) NTHETA= 5606(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4252(MAXA= 36000) NBOND= 3845(MAXB= 36000) NTHETA= 5822(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4282(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 5832(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 3652(MAXA= 36000) NBOND= 3445(MAXB= 36000) NTHETA= 5622(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4300(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 5838(MAXT= 36000) NGRP= 643(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 3712(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 5642(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3917(MAXB= 36000) NTHETA= 5858(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3802(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 5672(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4450(MAXA= 36000) NBOND= 3977(MAXB= 36000) NTHETA= 5888(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3802(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 5672(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4450(MAXA= 36000) NBOND= 3977(MAXB= 36000) NTHETA= 5888(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3853(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 5689(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4501(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 5905(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 5760(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 5976(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4243(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 5819(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4891(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 6035(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3889(MAXB= 36000) NTHETA= 5844(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4966(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 6060(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4516(MAXA= 36000) NBOND= 4021(MAXB= 36000) NTHETA= 5910(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5164(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 6126(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4549(MAXA= 36000) NBOND= 4043(MAXB= 36000) NTHETA= 5921(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5197(MAXA= 36000) NBOND= 4475(MAXB= 36000) NTHETA= 6137(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4594(MAXA= 36000) NBOND= 4073(MAXB= 36000) NTHETA= 5936(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5242(MAXA= 36000) NBOND= 4505(MAXB= 36000) NTHETA= 6152(MAXT= 36000) NGRP= 957(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4747(MAXA= 36000) NBOND= 4175(MAXB= 36000) NTHETA= 5987(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4607(MAXB= 36000) NTHETA= 6203(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4825(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 6013(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5473(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 6229(MAXT= 36000) NGRP= 1034(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4993(MAXA= 36000) NBOND= 4339(MAXB= 36000) NTHETA= 6069(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5641(MAXA= 36000) NBOND= 4771(MAXB= 36000) NTHETA= 6285(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 6120(MAXT= 36000) NGRP= 925(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5794(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 6336(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5152(MAXA= 36000) NBOND= 4445(MAXB= 36000) NTHETA= 6122(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5800(MAXA= 36000) NBOND= 4877(MAXB= 36000) NTHETA= 6338(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5152(MAXA= 36000) NBOND= 4445(MAXB= 36000) NTHETA= 6122(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5800(MAXA= 36000) NBOND= 4877(MAXB= 36000) NTHETA= 6338(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4511(MAXB= 36000) NTHETA= 6155(MAXT= 36000) NGRP= 960(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5437(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 6217(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6085(MAXA= 36000) NBOND= 5067(MAXB= 36000) NTHETA= 6433(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5458(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 6224(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6106(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 6440(MAXT= 36000) NGRP= 1245(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5476(MAXA= 36000) NBOND= 4661(MAXB= 36000) NTHETA= 6230(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6124(MAXA= 36000) NBOND= 5093(MAXB= 36000) NTHETA= 6446(MAXT= 36000) NGRP= 1251(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5701(MAXA= 36000) NBOND= 4811(MAXB= 36000) NTHETA= 6305(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6349(MAXA= 36000) NBOND= 5243(MAXB= 36000) NTHETA= 6521(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5800(MAXA= 36000) NBOND= 4877(MAXB= 36000) NTHETA= 6338(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6448(MAXA= 36000) NBOND= 5309(MAXB= 36000) NTHETA= 6554(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4939(MAXB= 36000) NTHETA= 6369(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5371(MAXB= 36000) NTHETA= 6585(MAXT= 36000) NGRP= 1390(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 6416(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5465(MAXB= 36000) NTHETA= 6632(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6232(MAXA= 36000) NBOND= 5165(MAXB= 36000) NTHETA= 6482(MAXT= 36000) NGRP= 1287(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6880(MAXA= 36000) NBOND= 5597(MAXB= 36000) NTHETA= 6698(MAXT= 36000) NGRP= 1503(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6319(MAXA= 36000) NBOND= 5223(MAXB= 36000) NTHETA= 6511(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6967(MAXA= 36000) NBOND= 5655(MAXB= 36000) NTHETA= 6727(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6448(MAXA= 36000) NBOND= 5309(MAXB= 36000) NTHETA= 6554(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7096(MAXA= 36000) NBOND= 5741(MAXB= 36000) NTHETA= 6770(MAXT= 36000) NGRP= 1575(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6457(MAXA= 36000) NBOND= 5315(MAXB= 36000) NTHETA= 6557(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7105(MAXA= 36000) NBOND= 5747(MAXB= 36000) NTHETA= 6773(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5395(MAXB= 36000) NTHETA= 6597(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5827(MAXB= 36000) NTHETA= 6813(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6742(MAXA= 36000) NBOND= 5505(MAXB= 36000) NTHETA= 6652(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7390(MAXA= 36000) NBOND= 5937(MAXB= 36000) NTHETA= 6868(MAXT= 36000) NGRP= 1673(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6754(MAXA= 36000) NBOND= 5513(MAXB= 36000) NTHETA= 6656(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7402(MAXA= 36000) NBOND= 5945(MAXB= 36000) NTHETA= 6872(MAXT= 36000) NGRP= 1677(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6754(MAXA= 36000) NBOND= 5513(MAXB= 36000) NTHETA= 6656(MAXT= 36000) NGRP= 1461(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7402(MAXA= 36000) NBOND= 5945(MAXB= 36000) NTHETA= 6872(MAXT= 36000) NGRP= 1677(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7405(MAXA= 36000) NBOND= 5947(MAXB= 36000) NTHETA= 6873(MAXT= 36000) NGRP= 1678(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6841(MAXA= 36000) NBOND= 5571(MAXB= 36000) NTHETA= 6685(MAXT= 36000) NGRP= 1490(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7489(MAXA= 36000) NBOND= 6003(MAXB= 36000) NTHETA= 6901(MAXT= 36000) NGRP= 1706(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5663(MAXB= 36000) NTHETA= 6731(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7627(MAXA= 36000) NBOND= 6095(MAXB= 36000) NTHETA= 6947(MAXT= 36000) NGRP= 1752(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5663(MAXB= 36000) NTHETA= 6731(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7627(MAXA= 36000) NBOND= 6095(MAXB= 36000) NTHETA= 6947(MAXT= 36000) NGRP= 1752(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5663(MAXB= 36000) NTHETA= 6731(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7627(MAXA= 36000) NBOND= 6095(MAXB= 36000) NTHETA= 6947(MAXT= 36000) NGRP= 1752(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7030(MAXA= 36000) NBOND= 5697(MAXB= 36000) NTHETA= 6748(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7678(MAXA= 36000) NBOND= 6129(MAXB= 36000) NTHETA= 6964(MAXT= 36000) NGRP= 1769(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7150(MAXA= 36000) NBOND= 5777(MAXB= 36000) NTHETA= 6788(MAXT= 36000) NGRP= 1593(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7798(MAXA= 36000) NBOND= 6209(MAXB= 36000) NTHETA= 7004(MAXT= 36000) NGRP= 1809(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7150(MAXA= 36000) NBOND= 5777(MAXB= 36000) NTHETA= 6788(MAXT= 36000) NGRP= 1593(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7798(MAXA= 36000) NBOND= 6209(MAXB= 36000) NTHETA= 7004(MAXT= 36000) NGRP= 1809(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7150(MAXA= 36000) NBOND= 5777(MAXB= 36000) NTHETA= 6788(MAXT= 36000) NGRP= 1593(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7798(MAXA= 36000) NBOND= 6209(MAXB= 36000) NTHETA= 7004(MAXT= 36000) NGRP= 1809(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7177(MAXA= 36000) NBOND= 5795(MAXB= 36000) NTHETA= 6797(MAXT= 36000) NGRP= 1602(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7825(MAXA= 36000) NBOND= 6227(MAXB= 36000) NTHETA= 7013(MAXT= 36000) NGRP= 1818(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7261(MAXA= 36000) NBOND= 5851(MAXB= 36000) NTHETA= 6825(MAXT= 36000) NGRP= 1630(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7909(MAXA= 36000) NBOND= 6283(MAXB= 36000) NTHETA= 7041(MAXT= 36000) NGRP= 1846(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7261(MAXA= 36000) NBOND= 5851(MAXB= 36000) NTHETA= 6825(MAXT= 36000) NGRP= 1630(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= 7261(MAXA= 36000) NBOND= 5851(MAXB= 36000) NTHETA= 6825(MAXT= 36000) NGRP= 1630(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 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 3 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 6 atoms have been selected out of 7261 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 7261 SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7261 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 7261 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7261 %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 7261 %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 7261 %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 7261 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 7261 %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 7261 %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 7261 %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 7261 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7261 %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 7261 %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 7261 %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 7261 %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 7261 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7261 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7261 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7261 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4320 atoms have been selected out of 7261 SELRPN: 4320 atoms have been selected out of 7261 SELRPN: 4320 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7261 SELRPN: 2941 atoms have been selected out of 7261 SELRPN: 2941 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12960 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20785 exclusions, 7575 interactions(1-4) and 13210 GB exclusions NBONDS: found 764091 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14857.190 grad(E)=9.991 E(BOND)=2.814 E(ANGL)=6.656 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=861.417 E(ELEC)=-17093.794 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14947.823 grad(E)=8.654 E(BOND)=6.512 E(ANGL)=12.200 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=853.383 E(ELEC)=-17185.635 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15125.388 grad(E)=7.653 E(BOND)=111.633 E(ANGL)=165.263 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=819.930 E(ELEC)=-17587.930 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15320.813 grad(E)=6.170 E(BOND)=255.923 E(ANGL)=75.814 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=797.450 E(ELEC)=-17815.716 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15411.013 grad(E)=6.592 E(BOND)=540.512 E(ANGL)=17.635 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=771.885 E(ELEC)=-18106.762 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15682.631 grad(E)=6.049 E(BOND)=591.765 E(ANGL)=20.822 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=781.287 E(ELEC)=-18442.221 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-15850.855 grad(E)=8.265 E(BOND)=942.268 E(ANGL)=44.100 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=814.734 E(ELEC)=-19017.673 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16300.132 grad(E)=10.981 E(BOND)=767.877 E(ANGL)=107.736 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=891.969 E(ELEC)=-19433.430 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16300.194 grad(E)=11.086 E(BOND)=767.693 E(ANGL)=111.324 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=893.359 E(ELEC)=-19438.286 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16770.960 grad(E)=9.000 E(BOND)=736.961 E(ANGL)=106.296 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=978.624 E(ELEC)=-19958.559 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16772.501 grad(E)=8.664 E(BOND)=730.127 E(ANGL)=91.159 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=971.909 E(ELEC)=-19931.411 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-16945.154 grad(E)=7.200 E(BOND)=448.530 E(ANGL)=67.956 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=953.769 E(ELEC)=-19781.126 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-16956.327 grad(E)=6.100 E(BOND)=489.082 E(ANGL)=43.028 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=956.862 E(ELEC)=-19811.016 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17036.282 grad(E)=5.401 E(BOND)=389.128 E(ANGL)=22.774 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=951.598 E(ELEC)=-19765.499 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17063.930 grad(E)=6.042 E(BOND)=315.669 E(ANGL)=26.534 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=946.939 E(ELEC)=-19718.788 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17135.215 grad(E)=6.805 E(BOND)=236.678 E(ANGL)=144.286 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=920.747 E(ELEC)=-19802.642 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-17142.975 grad(E)=5.927 E(BOND)=251.057 E(ANGL)=96.469 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=926.400 E(ELEC)=-19782.618 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17259.501 grad(E)=5.673 E(BOND)=198.858 E(ANGL)=92.676 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=912.071 E(ELEC)=-19828.822 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17381.412 grad(E)=7.232 E(BOND)=202.340 E(ANGL)=99.910 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=894.230 E(ELEC)=-19943.608 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-17615.887 grad(E)=8.146 E(BOND)=399.608 E(ANGL)=69.152 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=854.918 E(ELEC)=-20305.281 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17615.954 grad(E)=8.079 E(BOND)=394.532 E(ANGL)=67.842 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=855.214 E(ELEC)=-20299.259 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764660 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17737.181 grad(E)=7.094 E(BOND)=718.409 E(ANGL)=63.980 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=808.737 E(ELEC)=-20694.023 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17774.455 grad(E)=5.494 E(BOND)=577.677 E(ANGL)=25.915 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=821.212 E(ELEC)=-20564.976 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17823.551 grad(E)=5.139 E(BOND)=524.258 E(ANGL)=27.295 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=815.872 E(ELEC)=-20556.693 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-17853.294 grad(E)=5.627 E(BOND)=476.708 E(ANGL)=39.965 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=807.993 E(ELEC)=-20543.676 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-17929.566 grad(E)=6.472 E(BOND)=361.605 E(ANGL)=59.937 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=810.006 E(ELEC)=-20526.831 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17929.770 grad(E)=6.318 E(BOND)=366.136 E(ANGL)=56.236 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=809.763 E(ELEC)=-20527.621 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-18042.433 grad(E)=5.834 E(BOND)=316.042 E(ANGL)=61.474 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=829.021 E(ELEC)=-20614.687 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18071.926 grad(E)=6.544 E(BOND)=314.894 E(ANGL)=88.172 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=856.133 E(ELEC)=-20696.842 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-18083.848 grad(E)=9.008 E(BOND)=314.432 E(ANGL)=119.771 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=874.966 E(ELEC)=-20758.733 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-18145.225 grad(E)=5.593 E(BOND)=305.220 E(ANGL)=47.304 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=864.533 E(ELEC)=-20727.999 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18209.554 grad(E)=5.144 E(BOND)=331.831 E(ANGL)=37.946 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=870.459 E(ELEC)=-20815.507 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-18274.389 grad(E)=6.276 E(BOND)=480.884 E(ANGL)=53.218 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=896.140 E(ELEC)=-21070.347 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-18278.232 grad(E)=5.728 E(BOND)=444.461 E(ANGL)=43.535 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=890.329 E(ELEC)=-21022.273 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-18358.500 grad(E)=6.707 E(BOND)=630.271 E(ANGL)=69.143 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=934.672 E(ELEC)=-21358.303 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-18366.652 grad(E)=5.925 E(BOND)=571.832 E(ANGL)=50.651 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=921.180 E(ELEC)=-21276.032 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-18487.843 grad(E)=5.465 E(BOND)=489.371 E(ANGL)=28.983 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=956.170 E(ELEC)=-21328.084 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765391 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-18499.138 grad(E)=6.215 E(BOND)=472.773 E(ANGL)=38.552 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=974.639 E(ELEC)=-21350.818 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-18535.398 grad(E)=7.485 E(BOND)=462.398 E(ANGL)=116.113 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=1047.321 E(ELEC)=-21526.947 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-18580.437 grad(E)=5.636 E(BOND)=442.723 E(ANGL)=52.939 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=1013.959 E(ELEC)=-21455.774 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7261 X-PLOR> vector do (refx=x) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refy=y) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refz=z) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2917 atoms have been selected out of 7261 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7261 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7261 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7261 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7261 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7261 SELRPN: 0 atoms have been selected out of 7261 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21783 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20785 exclusions, 7575 interactions(1-4) and 13210 GB exclusions NBONDS: found 765420 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 =-18580.437 grad(E)=5.636 E(BOND)=442.723 E(ANGL)=52.939 | | E(DIHE)=1203.970 E(IMPR)=0.019 E(VDW )=1013.959 E(ELEC)=-21455.774 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=154.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18590.244 grad(E)=5.422 E(BOND)=439.636 E(ANGL)=51.165 | | E(DIHE)=1203.716 E(IMPR)=0.019 E(VDW )=1010.715 E(ELEC)=-21456.143 | | E(HARM)=0.001 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=154.239 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18661.077 grad(E)=3.945 E(BOND)=422.822 E(ANGL)=40.447 | | E(DIHE)=1201.435 E(IMPR)=0.057 E(VDW )=981.935 E(ELEC)=-21459.458 | | E(HARM)=0.102 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=147.640 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18709.302 grad(E)=4.947 E(BOND)=440.934 E(ANGL)=44.851 | | E(DIHE)=1197.450 E(IMPR)=0.286 E(VDW )=933.205 E(ELEC)=-21465.240 | | E(HARM)=0.680 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=136.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18870.365 grad(E)=3.720 E(BOND)=414.224 E(ANGL)=59.288 | | E(DIHE)=1191.835 E(IMPR)=1.639 E(VDW )=858.744 E(ELEC)=-21514.657 | | E(HARM)=2.339 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=113.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-18976.516 grad(E)=5.832 E(BOND)=466.675 E(ANGL)=119.695 | | E(DIHE)=1182.453 E(IMPR)=6.693 E(VDW )=747.455 E(ELEC)=-21597.048 | | E(HARM)=8.625 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=80.152 | | 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= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-19163.255 grad(E)=7.819 E(BOND)=438.219 E(ANGL)=270.067 | | E(DIHE)=1167.822 E(IMPR)=25.586 E(VDW )=609.513 E(ELEC)=-21768.341 | | E(HARM)=29.549 E(CDIH)=23.022 E(NCS )=0.000 E(NOE )=41.309 | | 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= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-19182.762 grad(E)=5.824 E(BOND)=404.111 E(ANGL)=224.186 | | E(DIHE)=1171.096 E(IMPR)=20.038 E(VDW )=637.803 E(ELEC)=-21728.609 | | E(HARM)=23.254 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=48.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-19354.024 grad(E)=4.905 E(BOND)=348.704 E(ANGL)=285.123 | | E(DIHE)=1158.221 E(IMPR)=37.840 E(VDW )=567.319 E(ELEC)=-21844.116 | | E(HARM)=45.721 E(CDIH)=17.207 E(NCS )=0.000 E(NOE )=29.956 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-19357.250 grad(E)=4.325 E(BOND)=338.741 E(ANGL)=274.137 | | E(DIHE)=1159.645 E(IMPR)=35.392 E(VDW )=574.616 E(ELEC)=-21830.444 | | E(HARM)=42.503 E(CDIH)=16.490 E(NCS )=0.000 E(NOE )=31.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19451.855 grad(E)=3.890 E(BOND)=387.933 E(ANGL)=285.883 | | E(DIHE)=1155.220 E(IMPR)=40.302 E(VDW )=553.417 E(ELEC)=-21960.289 | | E(HARM)=52.744 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=27.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19452.037 grad(E)=4.037 E(BOND)=393.368 E(ANGL)=286.863 | | E(DIHE)=1155.027 E(IMPR)=40.546 E(VDW )=552.529 E(ELEC)=-21966.185 | | E(HARM)=53.265 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=27.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19548.539 grad(E)=3.274 E(BOND)=465.890 E(ANGL)=248.535 | | E(DIHE)=1153.416 E(IMPR)=41.549 E(VDW )=536.134 E(ELEC)=-22086.009 | | E(HARM)=61.975 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=28.309 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19553.211 grad(E)=3.875 E(BOND)=501.182 E(ANGL)=241.795 | | E(DIHE)=1153.015 E(IMPR)=41.969 E(VDW )=532.172 E(ELEC)=-22118.373 | | E(HARM)=64.687 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=28.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19619.609 grad(E)=4.413 E(BOND)=548.414 E(ANGL)=194.087 | | E(DIHE)=1152.227 E(IMPR)=40.773 E(VDW )=525.640 E(ELEC)=-22193.024 | | E(HARM)=76.117 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=33.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-19625.657 grad(E)=3.410 E(BOND)=522.633 E(ANGL)=200.309 | | E(DIHE)=1152.367 E(IMPR)=40.881 E(VDW )=526.728 E(ELEC)=-22176.268 | | E(HARM)=73.233 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=32.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-19692.161 grad(E)=2.988 E(BOND)=490.340 E(ANGL)=190.729 | | E(DIHE)=1151.759 E(IMPR)=38.945 E(VDW )=528.908 E(ELEC)=-22210.239 | | E(HARM)=79.712 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=36.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19695.670 grad(E)=3.597 E(BOND)=491.445 E(ANGL)=191.854 | | E(DIHE)=1151.623 E(IMPR)=38.571 E(VDW )=529.859 E(ELEC)=-22220.030 | | E(HARM)=81.876 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=37.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19764.321 grad(E)=2.935 E(BOND)=405.605 E(ANGL)=185.169 | | E(DIHE)=1151.475 E(IMPR)=36.824 E(VDW )=534.101 E(ELEC)=-22213.724 | | E(HARM)=91.827 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=42.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-19764.346 grad(E)=2.887 E(BOND)=406.290 E(ANGL)=185.026 | | E(DIHE)=1151.475 E(IMPR)=36.840 E(VDW )=533.991 E(ELEC)=-22213.846 | | E(HARM)=91.615 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=42.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19803.673 grad(E)=3.103 E(BOND)=360.104 E(ANGL)=170.401 | | E(DIHE)=1150.363 E(IMPR)=36.217 E(VDW )=537.939 E(ELEC)=-22203.806 | | E(HARM)=98.703 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=43.654 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19803.890 grad(E)=2.912 E(BOND)=360.981 E(ANGL)=170.988 | | E(DIHE)=1150.437 E(IMPR)=36.240 E(VDW )=537.623 E(ELEC)=-22204.504 | | E(HARM)=98.174 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=43.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19859.891 grad(E)=2.539 E(BOND)=350.451 E(ANGL)=167.380 | | E(DIHE)=1148.803 E(IMPR)=36.422 E(VDW )=540.319 E(ELEC)=-22255.100 | | E(HARM)=105.932 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=42.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-19871.943 grad(E)=3.570 E(BOND)=360.803 E(ANGL)=171.824 | | E(DIHE)=1147.696 E(IMPR)=36.865 E(VDW )=543.047 E(ELEC)=-22291.716 | | E(HARM)=112.352 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=42.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-19940.110 grad(E)=3.376 E(BOND)=382.525 E(ANGL)=174.551 | | E(DIHE)=1145.412 E(IMPR)=38.830 E(VDW )=550.861 E(ELEC)=-22411.998 | | E(HARM)=130.482 E(CDIH)=7.437 E(NCS )=0.000 E(NOE )=41.790 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-19940.125 grad(E)=3.335 E(BOND)=381.590 E(ANGL)=174.279 | | E(DIHE)=1145.441 E(IMPR)=38.790 E(VDW )=550.718 E(ELEC)=-22410.240 | | E(HARM)=130.187 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=41.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-19988.719 grad(E)=3.299 E(BOND)=415.727 E(ANGL)=167.188 | | E(DIHE)=1142.572 E(IMPR)=40.236 E(VDW )=559.648 E(ELEC)=-22506.146 | | E(HARM)=146.313 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=39.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-19989.339 grad(E)=3.020 E(BOND)=408.251 E(ANGL)=166.860 | | E(DIHE)=1142.845 E(IMPR)=40.057 E(VDW )=558.627 E(ELEC)=-22496.444 | | E(HARM)=144.560 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=39.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20041.366 grad(E)=2.823 E(BOND)=447.777 E(ANGL)=175.471 | | E(DIHE)=1139.614 E(IMPR)=42.015 E(VDW )=550.397 E(ELEC)=-22595.941 | | E(HARM)=159.132 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=36.316 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20041.583 grad(E)=3.009 E(BOND)=453.035 E(ANGL)=176.630 | | E(DIHE)=1139.400 E(IMPR)=42.167 E(VDW )=549.892 E(ELEC)=-22602.796 | | E(HARM)=160.194 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=36.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-20103.036 grad(E)=2.643 E(BOND)=480.787 E(ANGL)=189.565 | | E(DIHE)=1137.223 E(IMPR)=45.703 E(VDW )=552.450 E(ELEC)=-22726.534 | | E(HARM)=182.097 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=32.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20105.235 grad(E)=3.170 E(BOND)=495.112 E(ANGL)=194.949 | | E(DIHE)=1136.764 E(IMPR)=46.632 E(VDW )=553.352 E(ELEC)=-22754.845 | | E(HARM)=187.471 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=31.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-20182.188 grad(E)=2.847 E(BOND)=472.110 E(ANGL)=209.496 | | E(DIHE)=1132.829 E(IMPR)=52.354 E(VDW )=544.115 E(ELEC)=-22841.410 | | E(HARM)=217.282 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=28.751 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20185.751 grad(E)=3.515 E(BOND)=477.112 E(ANGL)=216.985 | | E(DIHE)=1131.842 E(IMPR)=54.127 E(VDW )=542.279 E(ELEC)=-22864.545 | | E(HARM)=225.878 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=28.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20254.423 grad(E)=3.495 E(BOND)=428.823 E(ANGL)=265.774 | | E(DIHE)=1125.716 E(IMPR)=64.400 E(VDW )=529.918 E(ELEC)=-22971.622 | | E(HARM)=273.224 E(CDIH)=3.429 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20256.079 grad(E)=2.994 E(BOND)=428.093 E(ANGL)=257.011 | | E(DIHE)=1126.492 E(IMPR)=62.895 E(VDW )=531.163 E(ELEC)=-22957.339 | | E(HARM)=266.515 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=26.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20304.001 grad(E)=2.765 E(BOND)=414.444 E(ANGL)=292.252 | | E(DIHE)=1124.213 E(IMPR)=69.182 E(VDW )=530.003 E(ELEC)=-23063.708 | | E(HARM)=301.620 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=25.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20304.148 grad(E)=2.619 E(BOND)=413.219 E(ANGL)=289.957 | | E(DIHE)=1124.329 E(IMPR)=68.834 E(VDW )=529.992 E(ELEC)=-23058.122 | | E(HARM)=299.698 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=25.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20350.356 grad(E)=2.235 E(BOND)=411.020 E(ANGL)=289.257 | | E(DIHE)=1122.584 E(IMPR)=72.124 E(VDW )=526.039 E(ELEC)=-23125.971 | | E(HARM)=327.328 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=25.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20353.646 grad(E)=2.865 E(BOND)=419.833 E(ANGL)=290.895 | | E(DIHE)=1121.998 E(IMPR)=73.356 E(VDW )=525.119 E(ELEC)=-23149.647 | | E(HARM)=337.393 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=25.502 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21783 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20691.039 grad(E)=2.937 E(BOND)=419.833 E(ANGL)=290.895 | | E(DIHE)=1121.998 E(IMPR)=73.356 E(VDW )=525.119 E(ELEC)=-23149.647 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=25.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20700.138 grad(E)=2.437 E(BOND)=414.368 E(ANGL)=289.995 | | E(DIHE)=1121.899 E(IMPR)=73.269 E(VDW )=524.777 E(ELEC)=-23151.602 | | E(HARM)=0.004 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=25.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-20719.039 grad(E)=2.003 E(BOND)=409.396 E(ANGL)=287.725 | | E(DIHE)=1121.456 E(IMPR)=72.898 E(VDW )=523.294 E(ELEC)=-23160.504 | | E(HARM)=0.115 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=25.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20739.464 grad(E)=1.455 E(BOND)=411.354 E(ANGL)=278.739 | | E(DIHE)=1121.424 E(IMPR)=72.411 E(VDW )=521.694 E(ELEC)=-23171.732 | | E(HARM)=0.254 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=25.094 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-20748.454 grad(E)=2.122 E(BOND)=425.486 E(ANGL)=270.333 | | E(DIHE)=1121.405 E(IMPR)=71.922 E(VDW )=519.896 E(ELEC)=-23185.604 | | E(HARM)=0.603 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=25.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20781.217 grad(E)=2.191 E(BOND)=437.361 E(ANGL)=251.908 | | E(DIHE)=1122.615 E(IMPR)=71.091 E(VDW )=518.004 E(ELEC)=-23213.416 | | E(HARM)=1.821 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=25.826 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20781.639 grad(E)=2.453 E(BOND)=441.234 E(ANGL)=250.467 | | E(DIHE)=1122.779 E(IMPR)=71.039 E(VDW )=517.828 E(ELEC)=-23216.940 | | E(HARM)=2.042 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=25.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-20818.365 grad(E)=1.980 E(BOND)=441.326 E(ANGL)=248.030 | | E(DIHE)=1122.780 E(IMPR)=71.245 E(VDW )=514.846 E(ELEC)=-23253.669 | | E(HARM)=4.777 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=27.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-20818.825 grad(E)=2.204 E(BOND)=443.980 E(ANGL)=248.789 | | E(DIHE)=1122.793 E(IMPR)=71.342 E(VDW )=514.573 E(ELEC)=-23258.278 | | E(HARM)=5.226 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=27.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-20847.299 grad(E)=2.183 E(BOND)=438.261 E(ANGL)=259.846 | | E(DIHE)=1122.729 E(IMPR)=72.300 E(VDW )=511.202 E(ELEC)=-23292.751 | | E(HARM)=9.255 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=29.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20847.354 grad(E)=2.095 E(BOND)=437.628 E(ANGL)=259.167 | | E(DIHE)=1122.729 E(IMPR)=72.246 E(VDW )=511.316 E(ELEC)=-23291.301 | | E(HARM)=9.055 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=29.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-20875.136 grad(E)=1.980 E(BOND)=418.608 E(ANGL)=261.052 | | E(DIHE)=1123.056 E(IMPR)=73.634 E(VDW )=513.078 E(ELEC)=-23311.498 | | E(HARM)=13.719 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=31.111 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-20875.294 grad(E)=2.132 E(BOND)=418.637 E(ANGL)=261.485 | | E(DIHE)=1123.084 E(IMPR)=73.762 E(VDW )=513.269 E(ELEC)=-23313.152 | | E(HARM)=14.158 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=31.259 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-20912.484 grad(E)=1.972 E(BOND)=408.977 E(ANGL)=269.702 | | E(DIHE)=1121.884 E(IMPR)=75.883 E(VDW )=511.950 E(ELEC)=-23355.234 | | E(HARM)=20.963 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=31.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20917.159 grad(E)=2.767 E(BOND)=414.274 E(ANGL)=276.106 | | E(DIHE)=1121.299 E(IMPR)=77.042 E(VDW )=511.818 E(ELEC)=-23376.514 | | E(HARM)=25.082 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=31.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-20970.372 grad(E)=2.476 E(BOND)=410.622 E(ANGL)=295.238 | | E(DIHE)=1119.114 E(IMPR)=81.252 E(VDW )=513.104 E(ELEC)=-23462.973 | | E(HARM)=40.183 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=30.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20974.358 grad(E)=3.218 E(BOND)=418.910 E(ANGL)=305.165 | | E(DIHE)=1118.366 E(IMPR)=82.915 E(VDW )=514.427 E(ELEC)=-23494.416 | | E(HARM)=46.714 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=29.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21033.267 grad(E)=2.566 E(BOND)=420.259 E(ANGL)=329.215 | | E(DIHE)=1116.099 E(IMPR)=89.592 E(VDW )=525.936 E(ELEC)=-23620.861 | | E(HARM)=76.084 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=28.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21033.302 grad(E)=2.626 E(BOND)=421.252 E(ANGL)=330.071 | | E(DIHE)=1116.045 E(IMPR)=89.773 E(VDW )=526.323 E(ELEC)=-23624.069 | | E(HARM)=76.928 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=28.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-21072.836 grad(E)=2.394 E(BOND)=437.494 E(ANGL)=338.461 | | E(DIHE)=1113.903 E(IMPR)=93.842 E(VDW )=534.603 E(ELEC)=-23720.020 | | E(HARM)=100.016 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=26.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21072.843 grad(E)=2.424 E(BOND)=438.080 E(ANGL)=338.624 | | E(DIHE)=1113.876 E(IMPR)=93.896 E(VDW )=534.733 E(ELEC)=-23721.237 | | E(HARM)=100.331 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=26.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21114.224 grad(E)=2.132 E(BOND)=457.696 E(ANGL)=339.437 | | E(DIHE)=1112.766 E(IMPR)=96.459 E(VDW )=543.418 E(ELEC)=-23813.243 | | E(HARM)=121.452 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=25.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21116.555 grad(E)=2.653 E(BOND)=470.307 E(ANGL)=341.337 | | E(DIHE)=1112.454 E(IMPR)=97.306 E(VDW )=546.498 E(ELEC)=-23840.889 | | E(HARM)=128.283 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=25.579 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21160.153 grad(E)=2.506 E(BOND)=482.124 E(ANGL)=342.656 | | E(DIHE)=1111.473 E(IMPR)=99.343 E(VDW )=560.415 E(ELEC)=-23943.917 | | E(HARM)=158.955 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=24.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21160.154 grad(E)=2.502 E(BOND)=482.062 E(ANGL)=342.643 | | E(DIHE)=1111.474 E(IMPR)=99.340 E(VDW )=560.392 E(ELEC)=-23943.765 | | E(HARM)=158.907 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=24.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21200.941 grad(E)=2.407 E(BOND)=470.872 E(ANGL)=339.966 | | E(DIHE)=1110.188 E(IMPR)=99.706 E(VDW )=570.534 E(ELEC)=-24008.079 | | E(HARM)=187.647 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=24.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21201.056 grad(E)=2.534 E(BOND)=471.730 E(ANGL)=340.239 | | E(DIHE)=1110.120 E(IMPR)=99.742 E(VDW )=571.187 E(ELEC)=-24011.711 | | E(HARM)=189.364 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=24.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21240.688 grad(E)=2.413 E(BOND)=447.945 E(ANGL)=344.529 | | E(DIHE)=1109.824 E(IMPR)=99.020 E(VDW )=583.862 E(ELEC)=-24073.992 | | E(HARM)=220.105 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=25.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21240.721 grad(E)=2.346 E(BOND)=447.824 E(ANGL)=344.197 | | E(DIHE)=1109.831 E(IMPR)=99.032 E(VDW )=583.458 E(ELEC)=-24072.241 | | E(HARM)=219.197 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=25.290 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-21272.474 grad(E)=2.304 E(BOND)=433.735 E(ANGL)=342.132 | | E(DIHE)=1109.236 E(IMPR)=97.363 E(VDW )=593.893 E(ELEC)=-24122.729 | | E(HARM)=244.700 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=26.249 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21272.579 grad(E)=2.179 E(BOND)=433.195 E(ANGL)=341.965 | | E(DIHE)=1109.265 E(IMPR)=97.440 E(VDW )=593.260 E(ELEC)=-24119.977 | | E(HARM)=243.251 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=26.186 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21302.244 grad(E)=1.998 E(BOND)=433.926 E(ANGL)=328.501 | | E(DIHE)=1108.236 E(IMPR)=95.495 E(VDW )=599.576 E(ELEC)=-24160.432 | | E(HARM)=263.425 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=26.999 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21302.449 grad(E)=2.168 E(BOND)=435.770 E(ANGL)=327.702 | | E(DIHE)=1108.147 E(IMPR)=95.343 E(VDW )=600.227 E(ELEC)=-24164.108 | | E(HARM)=265.337 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=27.094 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21333.793 grad(E)=2.044 E(BOND)=444.884 E(ANGL)=312.142 | | E(DIHE)=1106.826 E(IMPR)=93.887 E(VDW )=611.795 E(ELEC)=-24222.317 | | E(HARM)=287.694 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=28.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21333.881 grad(E)=2.154 E(BOND)=446.497 E(ANGL)=311.636 | | E(DIHE)=1106.755 E(IMPR)=93.826 E(VDW )=612.500 E(ELEC)=-24225.587 | | E(HARM)=289.009 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=29.093 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21357.123 grad(E)=2.211 E(BOND)=461.999 E(ANGL)=302.174 | | E(DIHE)=1105.420 E(IMPR)=93.434 E(VDW )=627.082 E(ELEC)=-24294.955 | | E(HARM)=313.184 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=32.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-21358.675 grad(E)=1.725 E(BOND)=454.515 E(ANGL)=302.894 | | E(DIHE)=1105.674 E(IMPR)=93.452 E(VDW )=623.968 E(ELEC)=-24281.034 | | E(HARM)=308.141 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=31.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-21375.992 grad(E)=1.530 E(BOND)=456.185 E(ANGL)=295.376 | | E(DIHE)=1104.694 E(IMPR)=93.445 E(VDW )=629.725 E(ELEC)=-24309.077 | | E(HARM)=319.387 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=32.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-21376.163 grad(E)=1.683 E(BOND)=457.705 E(ANGL)=294.811 | | E(DIHE)=1104.589 E(IMPR)=93.457 E(VDW )=630.401 E(ELEC)=-24312.169 | | E(HARM)=320.668 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=32.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-21395.319 grad(E)=1.584 E(BOND)=459.748 E(ANGL)=291.463 | | E(DIHE)=1102.886 E(IMPR)=93.712 E(VDW )=633.007 E(ELEC)=-24342.256 | | E(HARM)=331.845 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=32.408 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7261 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7261 atoms have been selected out of 7261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2917 atoms have been selected out of 7261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.95591 4.04287 -12.36193 velocity [A/ps] : 0.00704 -0.00772 0.01687 ang. mom. [amu A/ps] : 57103.16896 91169.18268 26427.22949 kin. ener. [Kcal/mol] : 0.17079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.95591 4.04287 -12.36193 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)=-19560.478 E(kin)=2166.686 temperature=100.108 | | Etotal =-21727.164 grad(E)=1.668 E(BOND)=459.748 E(ANGL)=291.463 | | E(DIHE)=1102.886 E(IMPR)=93.712 E(VDW )=633.007 E(ELEC)=-24342.256 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=32.408 | | 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 766403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17528.275 E(kin)=1914.995 temperature=88.479 | | Etotal =-19443.270 grad(E)=16.489 E(BOND)=1145.656 E(ANGL)=798.187 | | E(DIHE)=1107.550 E(IMPR)=142.951 E(VDW )=618.490 E(ELEC)=-23977.539 | | E(HARM)=679.359 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=38.201 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18291.959 E(kin)=1836.059 temperature=84.832 | | Etotal =-20128.019 grad(E)=13.783 E(BOND)=893.461 E(ANGL)=670.509 | | E(DIHE)=1103.959 E(IMPR)=119.208 E(VDW )=695.839 E(ELEC)=-24173.015 | | E(HARM)=519.179 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=38.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=638.949 E(kin)=218.394 temperature=10.091 | | Etotal =517.987 grad(E)=2.300 E(BOND)=117.644 E(ANGL)=108.626 | | E(DIHE)=2.323 E(IMPR)=12.448 E(VDW )=50.059 E(ELEC)=144.807 | | E(HARM)=229.187 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17772.181 E(kin)=2181.581 temperature=100.796 | | Etotal =-19953.762 grad(E)=15.884 E(BOND)=877.656 E(ANGL)=780.341 | | E(DIHE)=1103.962 E(IMPR)=171.952 E(VDW )=728.106 E(ELEC)=-24283.155 | | E(HARM)=617.908 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=43.807 | | 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)=-17597.013 E(kin)=2214.102 temperature=102.299 | | Etotal =-19811.116 grad(E)=15.123 E(BOND)=952.723 E(ANGL)=743.522 | | E(DIHE)=1106.026 E(IMPR)=164.971 E(VDW )=658.570 E(ELEC)=-24166.254 | | E(HARM)=685.869 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=38.408 | | 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 50 steps ----------------------- | E(kin)+E(total)=88.376 E(kin)=140.694 temperature=6.501 | | Etotal =170.103 grad(E)=1.348 E(BOND)=98.655 E(ANGL)=73.014 | | E(DIHE)=1.771 E(IMPR)=9.059 E(VDW )=33.997 E(ELEC)=116.693 | | E(HARM)=38.061 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=1.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17944.486 E(kin)=2025.081 temperature=93.565 | | Etotal =-19969.567 grad(E)=14.453 E(BOND)=923.092 E(ANGL)=707.016 | | E(DIHE)=1104.992 E(IMPR)=142.089 E(VDW )=677.205 E(ELEC)=-24169.634 | | E(HARM)=602.524 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=38.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=573.385 E(kin)=263.580 temperature=12.178 | | Etotal =416.809 grad(E)=2.001 E(BOND)=112.537 E(ANGL)=99.489 | | E(DIHE)=2.309 E(IMPR)=25.339 E(VDW )=46.670 E(ELEC)=131.547 | | E(HARM)=184.212 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17780.070 E(kin)=2255.075 temperature=104.192 | | Etotal =-20035.145 grad(E)=14.067 E(BOND)=902.475 E(ANGL)=686.625 | | E(DIHE)=1103.821 E(IMPR)=157.566 E(VDW )=629.424 E(ELEC)=-24198.837 | | E(HARM)=638.609 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=38.611 | | 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)=-17780.294 E(kin)=2167.606 temperature=100.150 | | Etotal =-19947.900 grad(E)=14.734 E(BOND)=931.077 E(ANGL)=724.978 | | E(DIHE)=1102.641 E(IMPR)=163.976 E(VDW )=684.857 E(ELEC)=-24221.477 | | E(HARM)=621.797 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=38.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.671 E(kin)=116.129 temperature=5.366 | | Etotal =111.533 grad(E)=1.151 E(BOND)=81.394 E(ANGL)=52.210 | | E(DIHE)=1.213 E(IMPR)=3.321 E(VDW )=25.000 E(ELEC)=18.844 | | E(HARM)=9.899 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=3.155 | | 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)=-17889.755 E(kin)=2072.589 temperature=95.760 | | Etotal =-19962.345 grad(E)=14.546 E(BOND)=925.754 E(ANGL)=713.003 | | E(DIHE)=1104.209 E(IMPR)=149.385 E(VDW )=679.755 E(ELEC)=-24186.915 | | E(HARM)=608.948 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=38.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=474.632 E(kin)=235.214 temperature=10.868 | | Etotal =346.512 grad(E)=1.768 E(BOND)=103.274 E(ANGL)=87.058 | | E(DIHE)=2.297 E(IMPR)=23.199 E(VDW )=40.907 E(ELEC)=110.689 | | E(HARM)=150.791 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17901.261 E(kin)=2095.477 temperature=96.818 | | Etotal =-19996.738 grad(E)=14.782 E(BOND)=978.851 E(ANGL)=708.313 | | E(DIHE)=1112.703 E(IMPR)=139.044 E(VDW )=690.001 E(ELEC)=-24279.444 | | E(HARM)=613.867 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=35.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17857.191 E(kin)=2182.687 temperature=100.847 | | Etotal =-20039.878 grad(E)=14.632 E(BOND)=916.477 E(ANGL)=711.953 | | E(DIHE)=1109.842 E(IMPR)=150.287 E(VDW )=654.043 E(ELEC)=-24252.593 | | E(HARM)=626.529 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=38.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.465 E(kin)=83.823 temperature=3.873 | | Etotal =79.011 grad(E)=0.704 E(BOND)=61.104 E(ANGL)=36.215 | | E(DIHE)=3.116 E(IMPR)=5.323 E(VDW )=20.075 E(ELEC)=24.562 | | E(HARM)=7.317 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=2.044 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17881.614 E(kin)=2100.114 temperature=97.032 | | Etotal =-19981.728 grad(E)=14.568 E(BOND)=923.434 E(ANGL)=712.741 | | E(DIHE)=1105.617 E(IMPR)=149.611 E(VDW )=673.327 E(ELEC)=-24203.335 | | E(HARM)=613.343 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=38.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=411.531 E(kin)=213.363 temperature=9.858 | | Etotal =304.534 grad(E)=1.572 E(BOND)=94.598 E(ANGL)=77.540 | | E(DIHE)=3.512 E(IMPR)=20.270 E(VDW )=38.468 E(ELEC)=100.740 | | E(HARM)=130.862 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=2.386 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.95541 4.04479 -12.36370 velocity [A/ps] : -0.00165 -0.00668 0.03100 ang. mom. [amu A/ps] : 118429.44281 20273.24663 -98028.01992 kin. ener. [Kcal/mol] : 0.43740 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: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2917 atoms have been selected out of 7261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.95541 4.04479 -12.36370 velocity [A/ps] : 0.00619 0.00501 -0.00575 ang. mom. [amu A/ps] : 23493.43773-307591.00256 -74817.74986 kin. ener. [Kcal/mol] : 0.04189 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.95541 4.04479 -12.36370 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)=-16278.267 E(kin)=4332.338 temperature=200.168 | | Etotal =-20610.605 grad(E)=14.481 E(BOND)=978.851 E(ANGL)=708.313 | | E(DIHE)=1112.703 E(IMPR)=139.044 E(VDW )=690.001 E(ELEC)=-24279.444 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=35.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13385.348 E(kin)=4081.968 temperature=188.600 | | Etotal =-17467.316 grad(E)=23.613 E(BOND)=1791.710 E(ANGL)=1319.064 | | E(DIHE)=1101.887 E(IMPR)=167.167 E(VDW )=627.580 E(ELEC)=-23817.295 | | E(HARM)=1273.445 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=57.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14502.816 E(kin)=3855.549 temperature=178.139 | | Etotal =-18358.365 grad(E)=21.561 E(BOND)=1546.452 E(ANGL)=1148.804 | | E(DIHE)=1109.208 E(IMPR)=151.925 E(VDW )=742.611 E(ELEC)=-24111.624 | | E(HARM)=995.956 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=50.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=933.125 E(kin)=273.319 temperature=12.628 | | Etotal =767.512 grad(E)=1.765 E(BOND)=152.361 E(ANGL)=134.112 | | E(DIHE)=3.053 E(IMPR)=11.920 E(VDW )=81.180 E(ELEC)=163.741 | | E(HARM)=425.474 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=6.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13524.602 E(kin)=4321.475 temperature=199.666 | | Etotal =-17846.078 grad(E)=23.774 E(BOND)=1616.646 E(ANGL)=1317.134 | | E(DIHE)=1107.434 E(IMPR)=175.674 E(VDW )=816.113 E(ELEC)=-24095.100 | | E(HARM)=1150.889 E(CDIH)=12.107 E(NCS )=0.000 E(NOE )=53.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13413.087 E(kin)=4359.666 temperature=201.431 | | Etotal =-17772.753 grad(E)=23.053 E(BOND)=1679.891 E(ANGL)=1265.078 | | E(DIHE)=1103.477 E(IMPR)=171.473 E(VDW )=713.369 E(ELEC)=-23938.110 | | E(HARM)=1169.882 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=53.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.873 E(kin)=128.314 temperature=5.929 | | Etotal =140.864 grad(E)=0.866 E(BOND)=89.104 E(ANGL)=76.870 | | E(DIHE)=2.099 E(IMPR)=4.399 E(VDW )=47.170 E(ELEC)=77.272 | | E(HARM)=25.467 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=4.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13957.952 E(kin)=4107.607 temperature=189.785 | | Etotal =-18065.559 grad(E)=22.307 E(BOND)=1613.172 E(ANGL)=1206.941 | | E(DIHE)=1106.342 E(IMPR)=161.699 E(VDW )=727.990 E(ELEC)=-24024.867 | | E(HARM)=1082.919 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=51.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=856.687 E(kin)=330.329 temperature=15.262 | | Etotal =624.655 grad(E)=1.578 E(BOND)=141.521 E(ANGL)=123.804 | | E(DIHE)=3.883 E(IMPR)=13.275 E(VDW )=67.981 E(ELEC)=154.654 | | E(HARM)=313.689 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=5.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13400.386 E(kin)=4302.580 temperature=198.793 | | Etotal =-17702.965 grad(E)=22.934 E(BOND)=1710.995 E(ANGL)=1229.669 | | E(DIHE)=1111.116 E(IMPR)=162.337 E(VDW )=714.885 E(ELEC)=-23894.697 | | E(HARM)=1201.273 E(CDIH)=8.945 E(NCS )=0.000 E(NOE )=52.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13498.349 E(kin)=4306.525 temperature=198.976 | | Etotal =-17804.874 grad(E)=22.879 E(BOND)=1662.685 E(ANGL)=1253.122 | | E(DIHE)=1109.070 E(IMPR)=169.459 E(VDW )=751.015 E(ELEC)=-23951.491 | | E(HARM)=1142.817 E(CDIH)=8.926 E(NCS )=0.000 E(NOE )=49.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.448 E(kin)=110.527 temperature=5.107 | | Etotal =120.192 grad(E)=0.817 E(BOND)=74.346 E(ANGL)=57.155 | | E(DIHE)=2.636 E(IMPR)=4.406 E(VDW )=53.158 E(ELEC)=98.242 | | E(HARM)=30.331 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=1.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13804.751 E(kin)=4173.913 temperature=192.848 | | Etotal =-17978.664 grad(E)=22.498 E(BOND)=1629.676 E(ANGL)=1222.334 | | E(DIHE)=1107.252 E(IMPR)=164.286 E(VDW )=735.665 E(ELEC)=-24000.408 | | E(HARM)=1102.885 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=51.074 | | 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 150 steps ----------------------- | E(kin)+E(total)=732.604 E(kin)=292.592 temperature=13.519 | | Etotal =529.194 grad(E)=1.398 E(BOND)=125.457 E(ANGL)=108.541 | | E(DIHE)=3.744 E(IMPR)=11.719 E(VDW )=64.348 E(ELEC)=142.684 | | E(HARM)=258.272 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=4.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13550.690 E(kin)=4518.325 temperature=208.761 | | Etotal =-18069.016 grad(E)=21.755 E(BOND)=1598.697 E(ANGL)=1183.883 | | E(DIHE)=1114.724 E(IMPR)=153.532 E(VDW )=783.903 E(ELEC)=-24023.874 | | E(HARM)=1062.809 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=51.036 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13446.143 E(kin)=4358.943 temperature=201.397 | | Etotal =-17805.086 grad(E)=22.941 E(BOND)=1680.006 E(ANGL)=1272.092 | | E(DIHE)=1112.334 E(IMPR)=156.997 E(VDW )=752.323 E(ELEC)=-24001.679 | | E(HARM)=1161.505 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=53.030 | | 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)=43.778 E(kin)=87.375 temperature=4.037 | | Etotal =103.201 grad(E)=0.576 E(BOND)=64.363 E(ANGL)=45.637 | | E(DIHE)=1.323 E(IMPR)=3.360 E(VDW )=22.284 E(ELEC)=56.276 | | E(HARM)=39.392 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=1.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13715.099 E(kin)=4220.171 temperature=194.986 | | Etotal =-17935.269 grad(E)=22.608 E(BOND)=1642.259 E(ANGL)=1234.774 | | E(DIHE)=1108.522 E(IMPR)=162.463 E(VDW )=739.829 E(ELEC)=-24000.726 | | E(HARM)=1117.540 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=51.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=653.547 E(kin)=269.324 temperature=12.444 | | Etotal =467.276 grad(E)=1.259 E(BOND)=115.391 E(ANGL)=99.100 | | E(DIHE)=3.974 E(IMPR)=10.761 E(VDW )=57.286 E(ELEC)=126.733 | | E(HARM)=225.966 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=4.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.95617 4.04477 -12.36152 velocity [A/ps] : 0.02147 -0.00635 -0.00627 ang. mom. [amu A/ps] : -61445.03280 421025.95594 -31535.21635 kin. ener. [Kcal/mol] : 0.23443 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: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2917 atoms have been selected out of 7261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.95617 4.04477 -12.36152 velocity [A/ps] : 0.01630 0.02653 -0.01943 ang. mom. [amu A/ps] :-134144.84757 -27147.92219 11402.09794 kin. ener. [Kcal/mol] : 0.58439 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.95617 4.04477 -12.36152 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)=-12671.573 E(kin)=6460.251 temperature=298.485 | | Etotal =-19131.825 grad(E)=21.330 E(BOND)=1598.697 E(ANGL)=1183.883 | | E(DIHE)=1114.724 E(IMPR)=153.532 E(VDW )=783.903 E(ELEC)=-24023.874 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=51.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8888.592 E(kin)=6306.408 temperature=291.377 | | Etotal =-15195.000 grad(E)=29.538 E(BOND)=2617.271 E(ANGL)=1814.491 | | E(DIHE)=1112.467 E(IMPR)=179.006 E(VDW )=632.115 E(ELEC)=-23359.283 | | E(HARM)=1752.299 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=50.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10407.879 E(kin)=5875.759 temperature=271.479 | | Etotal =-16283.638 grad(E)=27.579 E(BOND)=2253.540 E(ANGL)=1677.750 | | E(DIHE)=1114.332 E(IMPR)=164.812 E(VDW )=731.877 E(ELEC)=-23680.441 | | E(HARM)=1385.733 E(CDIH)=10.843 E(NCS )=0.000 E(NOE )=57.915 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1233.344 E(kin)=322.033 temperature=14.879 | | Etotal =1040.264 grad(E)=1.784 E(BOND)=199.328 E(ANGL)=152.046 | | E(DIHE)=5.386 E(IMPR)=8.888 E(VDW )=92.411 E(ELEC)=246.469 | | E(HARM)=593.716 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=4.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9038.349 E(kin)=6490.301 temperature=299.873 | | Etotal =-15528.650 grad(E)=30.152 E(BOND)=2382.870 E(ANGL)=1914.764 | | E(DIHE)=1117.788 E(IMPR)=187.902 E(VDW )=863.743 E(ELEC)=-23685.229 | | E(HARM)=1620.395 E(CDIH)=14.971 E(NCS )=0.000 E(NOE )=54.147 | | 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)=-8952.440 E(kin)=6525.281 temperature=301.489 | | Etotal =-15477.722 grad(E)=29.287 E(BOND)=2473.256 E(ANGL)=1814.396 | | E(DIHE)=1114.839 E(IMPR)=188.050 E(VDW )=757.793 E(ELEC)=-23531.097 | | E(HARM)=1633.372 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=59.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.060 E(kin)=130.898 temperature=6.048 | | Etotal =138.132 grad(E)=0.873 E(BOND)=82.670 E(ANGL)=85.328 | | E(DIHE)=3.012 E(IMPR)=7.938 E(VDW )=73.137 E(ELEC)=125.818 | | E(HARM)=28.937 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9680.160 E(kin)=6200.520 temperature=286.484 | | Etotal =-15880.680 grad(E)=28.433 E(BOND)=2363.398 E(ANGL)=1746.073 | | E(DIHE)=1114.586 E(IMPR)=176.431 E(VDW )=744.835 E(ELEC)=-23605.769 | | E(HARM)=1509.553 E(CDIH)=11.719 E(NCS )=0.000 E(NOE )=58.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1136.397 E(kin)=407.296 temperature=18.818 | | Etotal =844.388 grad(E)=1.644 E(BOND)=188.021 E(ANGL)=140.952 | | E(DIHE)=4.371 E(IMPR)=14.353 E(VDW )=84.334 E(ELEC)=209.439 | | E(HARM)=438.177 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=4.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8979.341 E(kin)=6442.893 temperature=297.683 | | Etotal =-15422.233 grad(E)=29.318 E(BOND)=2479.786 E(ANGL)=1776.206 | | E(DIHE)=1116.370 E(IMPR)=185.782 E(VDW )=776.153 E(ELEC)=-23474.523 | | E(HARM)=1644.804 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=64.134 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9068.822 E(kin)=6479.880 temperature=299.392 | | Etotal =-15548.702 grad(E)=29.099 E(BOND)=2445.201 E(ANGL)=1807.645 | | E(DIHE)=1114.190 E(IMPR)=186.714 E(VDW )=793.365 E(ELEC)=-23551.972 | | E(HARM)=1584.414 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=60.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.298 E(kin)=116.741 temperature=5.394 | | Etotal =126.312 grad(E)=0.723 E(BOND)=84.842 E(ANGL)=72.654 | | E(DIHE)=2.385 E(IMPR)=2.904 E(VDW )=31.165 E(ELEC)=65.022 | | E(HARM)=39.433 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9476.381 E(kin)=6293.640 temperature=290.787 | | Etotal =-15770.021 grad(E)=28.655 E(BOND)=2390.666 E(ANGL)=1766.597 | | E(DIHE)=1114.454 E(IMPR)=179.859 E(VDW )=761.012 E(ELEC)=-23587.837 | | E(HARM)=1534.507 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=59.063 | | E(COUP)=0.000 E(CARB)=0.000 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)=971.840 E(kin)=363.976 temperature=16.817 | | Etotal =710.729 grad(E)=1.440 E(BOND)=165.693 E(ANGL)=125.885 | | E(DIHE)=3.830 E(IMPR)=12.793 E(VDW )=74.757 E(ELEC)=176.905 | | E(HARM)=360.226 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9211.818 E(kin)=6701.905 temperature=309.650 | | Etotal =-15913.723 grad(E)=27.701 E(BOND)=2290.570 E(ANGL)=1726.759 | | E(DIHE)=1113.349 E(IMPR)=189.883 E(VDW )=805.810 E(ELEC)=-23631.206 | | E(HARM)=1520.600 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=58.521 | | 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)=-9090.091 E(kin)=6536.658 temperature=302.015 | | Etotal =-15626.749 grad(E)=29.070 E(BOND)=2436.654 E(ANGL)=1792.264 | | E(DIHE)=1116.823 E(IMPR)=182.733 E(VDW )=745.199 E(ELEC)=-23573.342 | | E(HARM)=1596.008 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=64.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.639 E(kin)=88.651 temperature=4.096 | | Etotal =113.504 grad(E)=0.598 E(BOND)=71.426 E(ANGL)=56.684 | | E(DIHE)=1.767 E(IMPR)=2.592 E(VDW )=30.460 E(ELEC)=50.384 | | E(HARM)=44.945 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=6.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9379.808 E(kin)=6354.394 temperature=293.594 | | Etotal =-15734.203 grad(E)=28.759 E(BOND)=2402.163 E(ANGL)=1773.014 | | E(DIHE)=1115.046 E(IMPR)=180.577 E(VDW )=757.059 E(ELEC)=-23584.213 | | E(HARM)=1549.882 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=60.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=858.846 E(kin)=335.257 temperature=15.490 | | Etotal =621.226 grad(E)=1.295 E(BOND)=149.207 E(ANGL)=113.190 | | E(DIHE)=3.582 E(IMPR)=11.223 E(VDW )=66.860 E(ELEC)=155.389 | | E(HARM)=313.905 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.95565 4.04295 -12.36223 velocity [A/ps] : -0.02474 -0.01703 0.01183 ang. mom. [amu A/ps] : -6794.91097 76448.09176 187090.10425 kin. ener. [Kcal/mol] : 0.45208 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: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2917 atoms have been selected out of 7261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.95565 4.04295 -12.36223 velocity [A/ps] : -0.03034 -0.01658 0.00090 ang. mom. [amu A/ps] : 32443.22457 292537.38500 67497.54181 kin. ener. [Kcal/mol] : 0.51899 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.95565 4.04295 -12.36223 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)=-8763.576 E(kin)=8670.747 temperature=400.617 | | Etotal =-17434.323 grad(E)=27.192 E(BOND)=2290.570 E(ANGL)=1726.759 | | E(DIHE)=1113.349 E(IMPR)=189.883 E(VDW )=805.810 E(ELEC)=-23631.206 | | E(HARM)=0.000 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=58.521 | | 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 768221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4434.654 E(kin)=8496.466 temperature=392.564 | | Etotal =-12931.120 grad(E)=34.415 E(BOND)=3222.489 E(ANGL)=2399.080 | | E(DIHE)=1131.577 E(IMPR)=207.192 E(VDW )=617.701 E(ELEC)=-22945.262 | | E(HARM)=2347.139 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=78.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6228.637 E(kin)=7949.042 temperature=367.272 | | Etotal =-14177.679 grad(E)=32.525 E(BOND)=2942.155 E(ANGL)=2209.565 | | E(DIHE)=1123.914 E(IMPR)=192.890 E(VDW )=794.847 E(ELEC)=-23337.643 | | E(HARM)=1803.020 E(CDIH)=13.494 E(NCS )=0.000 E(NOE )=80.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1451.090 E(kin)=371.162 temperature=17.149 | | Etotal =1262.207 grad(E)=1.668 E(BOND)=227.471 E(ANGL)=171.384 | | E(DIHE)=3.284 E(IMPR)=12.404 E(VDW )=102.883 E(ELEC)=217.719 | | E(HARM)=784.462 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=8.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4643.834 E(kin)=8578.484 temperature=396.354 | | Etotal =-13222.318 grad(E)=34.950 E(BOND)=3243.378 E(ANGL)=2479.072 | | E(DIHE)=1120.235 E(IMPR)=199.193 E(VDW )=840.519 E(ELEC)=-23357.910 | | E(HARM)=2165.774 E(CDIH)=19.136 E(NCS )=0.000 E(NOE )=68.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4476.991 E(kin)=8696.069 temperature=401.787 | | Etotal =-13173.060 grad(E)=34.288 E(BOND)=3222.592 E(ANGL)=2429.689 | | E(DIHE)=1126.180 E(IMPR)=217.281 E(VDW )=715.952 E(ELEC)=-23097.084 | | E(HARM)=2127.261 E(CDIH)=14.206 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 50 steps ----------------------- | E(kin)+E(total)=99.320 E(kin)=111.823 temperature=5.167 | | Etotal =159.312 grad(E)=0.623 E(BOND)=79.125 E(ANGL)=88.403 | | E(DIHE)=4.343 E(IMPR)=11.163 E(VDW )=85.386 E(ELEC)=139.013 | | E(HARM)=75.824 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=3.558 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5352.814 E(kin)=8322.555 temperature=384.529 | | Etotal =-13675.369 grad(E)=33.407 E(BOND)=3082.374 E(ANGL)=2319.627 | | E(DIHE)=1125.047 E(IMPR)=205.085 E(VDW )=755.399 E(ELEC)=-23217.364 | | E(HARM)=1965.141 E(CDIH)=13.850 E(NCS )=0.000 E(NOE )=75.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1350.863 E(kin)=463.298 temperature=21.406 | | Etotal =1030.334 grad(E)=1.538 E(BOND)=220.597 E(ANGL)=175.235 | | E(DIHE)=4.014 E(IMPR)=16.969 E(VDW )=102.440 E(ELEC)=218.701 | | E(HARM)=580.386 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=7.784 | | 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 769006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4692.839 E(kin)=8546.889 temperature=394.894 | | Etotal =-13239.727 grad(E)=34.163 E(BOND)=3239.276 E(ANGL)=2367.085 | | E(DIHE)=1117.710 E(IMPR)=200.460 E(VDW )=736.175 E(ELEC)=-23105.770 | | E(HARM)=2110.948 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=83.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4744.026 E(kin)=8662.059 temperature=400.215 | | Etotal =-13406.084 grad(E)=34.002 E(BOND)=3169.248 E(ANGL)=2367.219 | | E(DIHE)=1116.906 E(IMPR)=202.881 E(VDW )=804.858 E(ELEC)=-23239.095 | | E(HARM)=2076.042 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=82.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.087 E(kin)=99.965 temperature=4.619 | | Etotal =111.488 grad(E)=0.499 E(BOND)=50.582 E(ANGL)=62.537 | | E(DIHE)=2.799 E(IMPR)=6.306 E(VDW )=30.977 E(ELEC)=61.402 | | E(HARM)=54.582 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=3.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5149.885 E(kin)=8435.723 temperature=389.758 | | Etotal =-13585.608 grad(E)=33.605 E(BOND)=3111.332 E(ANGL)=2335.491 | | E(DIHE)=1122.333 E(IMPR)=204.351 E(VDW )=771.886 E(ELEC)=-23224.607 | | E(HARM)=2002.108 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=77.849 | | 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 150 steps ----------------------- | E(kin)+E(total)=1140.300 E(kin)=414.779 temperature=19.164 | | Etotal =853.219 grad(E)=1.318 E(BOND)=187.008 E(ANGL)=149.260 | | E(DIHE)=5.299 E(IMPR)=14.363 E(VDW )=88.653 E(ELEC)=182.342 | | E(HARM)=477.798 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=7.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4771.350 E(kin)=8886.843 temperature=410.601 | | Etotal =-13658.193 grad(E)=33.349 E(BOND)=3072.788 E(ANGL)=2313.963 | | E(DIHE)=1127.931 E(IMPR)=194.979 E(VDW )=826.419 E(ELEC)=-23208.626 | | E(HARM)=1924.495 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=74.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4656.804 E(kin)=8678.332 temperature=400.967 | | Etotal =-13335.135 grad(E)=34.062 E(BOND)=3184.010 E(ANGL)=2378.409 | | E(DIHE)=1122.445 E(IMPR)=205.641 E(VDW )=779.131 E(ELEC)=-23163.096 | | E(HARM)=2065.389 E(CDIH)=14.712 E(NCS )=0.000 E(NOE )=78.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.501 E(kin)=79.029 temperature=3.651 | | Etotal =105.928 grad(E)=0.357 E(BOND)=62.139 E(ANGL)=69.857 | | E(DIHE)=5.846 E(IMPR)=8.132 E(VDW )=43.276 E(ELEC)=91.597 | | E(HARM)=71.005 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=2.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5026.614 E(kin)=8496.375 temperature=392.560 | | Etotal =-13522.990 grad(E)=33.719 E(BOND)=3129.501 E(ANGL)=2346.221 | | E(DIHE)=1122.361 E(IMPR)=204.673 E(VDW )=773.697 E(ELEC)=-23209.229 | | E(HARM)=2017.928 E(CDIH)=13.916 E(NCS )=0.000 E(NOE )=77.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1010.661 E(kin)=376.336 temperature=17.388 | | Etotal =748.703 grad(E)=1.172 E(BOND)=167.883 E(ANGL)=135.182 | | E(DIHE)=5.441 E(IMPR)=13.099 E(VDW )=79.829 E(ELEC)=166.563 | | E(HARM)=416.209 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=6.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.95919 4.04477 -12.36269 velocity [A/ps] : -0.00255 0.03263 0.04558 ang. mom. [amu A/ps] : 192847.28065 -34954.20068 116477.67940 kin. ener. [Kcal/mol] : 1.36614 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: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2917 atoms have been selected out of 7261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.95919 4.04477 -12.36269 velocity [A/ps] : -0.01385 0.01567 -0.00705 ang. mom. [amu A/ps] : 382261.97153-441988.60835-105228.05765 kin. ener. [Kcal/mol] : 0.21127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.95919 4.04477 -12.36269 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)=-4720.232 E(kin)=10862.456 temperature=501.881 | | Etotal =-15582.687 grad(E)=32.820 E(BOND)=3072.788 E(ANGL)=2313.963 | | E(DIHE)=1127.931 E(IMPR)=194.979 E(VDW )=826.419 E(ELEC)=-23208.626 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=74.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=85.201 E(kin)=10623.674 temperature=490.848 | | Etotal =-10538.473 grad(E)=39.030 E(BOND)=4027.040 E(ANGL)=2963.406 | | E(DIHE)=1136.996 E(IMPR)=237.054 E(VDW )=564.227 E(ELEC)=-22464.256 | | E(HARM)=2891.020 E(CDIH)=18.433 E(NCS )=0.000 E(NOE )=87.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2075.126 E(kin)=10030.997 temperature=463.465 | | Etotal =-12106.123 grad(E)=36.880 E(BOND)=3651.586 E(ANGL)=2738.044 | | E(DIHE)=1137.083 E(IMPR)=211.743 E(VDW )=738.038 E(ELEC)=-22881.009 | | E(HARM)=2189.108 E(CDIH)=19.089 E(NCS )=0.000 E(NOE )=90.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1618.060 E(kin)=356.727 temperature=16.482 | | Etotal =1486.449 grad(E)=1.573 E(BOND)=255.992 E(ANGL)=184.206 | | E(DIHE)=5.937 E(IMPR)=16.727 E(VDW )=143.571 E(ELEC)=268.466 | | E(HARM)=971.216 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=18.166 E(kin)=10739.888 temperature=496.218 | | Etotal =-10721.722 grad(E)=39.295 E(BOND)=4074.997 E(ANGL)=3097.693 | | E(DIHE)=1139.738 E(IMPR)=238.997 E(VDW )=785.542 E(ELEC)=-22701.479 | | E(HARM)=2524.330 E(CDIH)=25.045 E(NCS )=0.000 E(NOE )=93.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=44.479 E(kin)=10836.719 temperature=500.692 | | Etotal =-10792.240 grad(E)=38.805 E(BOND)=3980.363 E(ANGL)=2983.957 | | E(DIHE)=1143.945 E(IMPR)=232.832 E(VDW )=680.578 E(ELEC)=-22444.407 | | E(HARM)=2521.117 E(CDIH)=21.564 E(NCS )=0.000 E(NOE )=87.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.335 E(kin)=74.513 temperature=3.443 | | Etotal =86.004 grad(E)=0.320 E(BOND)=91.517 E(ANGL)=55.798 | | E(DIHE)=5.222 E(IMPR)=5.067 E(VDW )=73.072 E(ELEC)=94.439 | | E(HARM)=118.401 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=3.043 | | 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)=-1015.324 E(kin)=10433.858 temperature=482.078 | | Etotal =-11449.182 grad(E)=37.843 E(BOND)=3815.975 E(ANGL)=2861.000 | | E(DIHE)=1140.514 E(IMPR)=222.288 E(VDW )=709.308 E(ELEC)=-22662.708 | | E(HARM)=2355.113 E(CDIH)=20.326 E(NCS )=0.000 E(NOE )=89.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1560.073 E(kin)=478.226 temperature=22.096 | | Etotal =1240.982 grad(E)=1.488 E(BOND)=252.938 E(ANGL)=183.415 | | E(DIHE)=6.560 E(IMPR)=16.246 E(VDW )=117.480 E(ELEC)=296.904 | | E(HARM)=711.475 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-200.464 E(kin)=10729.459 temperature=495.736 | | Etotal =-10929.923 grad(E)=38.794 E(BOND)=3999.025 E(ANGL)=2913.508 | | E(DIHE)=1133.672 E(IMPR)=241.102 E(VDW )=629.989 E(ELEC)=-22505.557 | | E(HARM)=2553.967 E(CDIH)=20.293 E(NCS )=0.000 E(NOE )=84.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-134.759 E(kin)=10856.226 temperature=501.593 | | Etotal =-10990.984 grad(E)=38.667 E(BOND)=3957.891 E(ANGL)=2939.206 | | E(DIHE)=1136.213 E(IMPR)=234.596 E(VDW )=748.318 E(ELEC)=-22632.487 | | E(HARM)=2516.355 E(CDIH)=23.264 E(NCS )=0.000 E(NOE )=85.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.701 E(kin)=88.732 temperature=4.100 | | Etotal =87.008 grad(E)=0.389 E(BOND)=61.982 E(ANGL)=62.896 | | E(DIHE)=5.498 E(IMPR)=8.081 E(VDW )=61.750 E(ELEC)=58.603 | | E(HARM)=24.656 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=4.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-721.802 E(kin)=10574.647 temperature=488.583 | | Etotal =-11296.449 grad(E)=38.118 E(BOND)=3863.280 E(ANGL)=2887.069 | | E(DIHE)=1139.080 E(IMPR)=226.390 E(VDW )=722.311 E(ELEC)=-22652.635 | | E(HARM)=2408.860 E(CDIH)=21.306 E(NCS )=0.000 E(NOE )=87.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1340.278 E(kin)=441.287 temperature=20.389 | | Etotal =1037.241 grad(E)=1.295 E(BOND)=220.018 E(ANGL)=158.446 | | E(DIHE)=6.548 E(IMPR)=15.211 E(VDW )=103.972 E(ELEC)=245.185 | | E(HARM)=586.042 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-236.215 E(kin)=11012.052 temperature=508.793 | | Etotal =-11248.267 grad(E)=37.741 E(BOND)=3759.335 E(ANGL)=2887.849 | | E(DIHE)=1133.793 E(IMPR)=240.222 E(VDW )=780.746 E(ELEC)=-22582.016 | | E(HARM)=2412.499 E(CDIH)=22.869 E(NCS )=0.000 E(NOE )=96.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-177.650 E(kin)=10833.432 temperature=500.540 | | Etotal =-11011.082 grad(E)=38.597 E(BOND)=3932.399 E(ANGL)=2942.378 | | E(DIHE)=1134.678 E(IMPR)=227.568 E(VDW )=693.986 E(ELEC)=-22503.764 | | E(HARM)=2449.584 E(CDIH)=21.039 E(NCS )=0.000 E(NOE )=91.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.512 E(kin)=81.270 temperature=3.755 | | Etotal =88.214 grad(E)=0.450 E(BOND)=79.256 E(ANGL)=48.753 | | E(DIHE)=2.376 E(IMPR)=7.722 E(VDW )=43.087 E(ELEC)=76.638 | | E(HARM)=45.042 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=6.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-585.764 E(kin)=10639.343 temperature=491.572 | | Etotal =-11225.108 grad(E)=38.237 E(BOND)=3880.560 E(ANGL)=2900.896 | | E(DIHE)=1137.980 E(IMPR)=226.685 E(VDW )=715.230 E(ELEC)=-22615.417 | | E(HARM)=2419.041 E(CDIH)=21.239 E(NCS )=0.000 E(NOE )=88.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1184.434 E(kin)=400.323 temperature=18.496 | | Etotal =907.808 grad(E)=1.163 E(BOND)=196.906 E(ANGL)=141.410 | | E(DIHE)=6.099 E(IMPR)=13.737 E(VDW )=93.393 E(ELEC)=225.190 | | E(HARM)=508.332 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=5.411 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.00674 -0.04797 0.04129 ang. mom. [amu A/ps] : 33204.97061-214706.21084-233384.22397 kin. ener. [Kcal/mol] : 1.75787 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: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7261 SELRPN: 0 atoms have been selected out of 7261 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.00583 -0.00888 0.02287 ang. mom. [amu A/ps] :-424088.94318-158021.62206 -17156.98561 kin. ener. [Kcal/mol] : 0.27593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 20785 exclusions, 7575 interactions(1-4) and 13210 GB exclusions NBONDS: found 768964 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)=-574.227 E(kin)=10818.951 temperature=499.871 | | Etotal =-11393.178 grad(E)=37.265 E(BOND)=3759.335 E(ANGL)=2887.849 | | E(DIHE)=3401.380 E(IMPR)=240.222 E(VDW )=780.746 E(ELEC)=-22582.016 | | E(HARM)=0.000 E(CDIH)=22.869 E(NCS )=0.000 E(NOE )=96.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-219.763 E(kin)=10913.647 temperature=504.246 | | Etotal =-11133.409 grad(E)=37.160 E(BOND)=3720.888 E(ANGL)=3186.598 | | E(DIHE)=2953.346 E(IMPR)=268.271 E(VDW )=540.367 E(ELEC)=-21934.171 | | E(HARM)=0.000 E(CDIH)=21.319 E(NCS )=0.000 E(NOE )=109.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-275.365 E(kin)=10779.444 temperature=498.046 | | Etotal =-11054.809 grad(E)=37.727 E(BOND)=3811.642 E(ANGL)=3114.350 | | E(DIHE)=3125.191 E(IMPR)=258.730 E(VDW )=752.730 E(ELEC)=-22257.633 | | E(HARM)=0.000 E(CDIH)=25.998 E(NCS )=0.000 E(NOE )=114.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.518 E(kin)=111.866 temperature=5.169 | | Etotal =164.869 grad(E)=0.443 E(BOND)=103.285 E(ANGL)=103.426 | | E(DIHE)=123.276 E(IMPR)=16.138 E(VDW )=95.600 E(ELEC)=196.628 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=14.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-751.881 E(kin)=10816.328 temperature=499.750 | | Etotal =-11568.209 grad(E)=37.101 E(BOND)=3661.772 E(ANGL)=3271.030 | | E(DIHE)=2792.571 E(IMPR)=281.033 E(VDW )=452.773 E(ELEC)=-22189.644 | | E(HARM)=0.000 E(CDIH)=26.270 E(NCS )=0.000 E(NOE )=135.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-485.283 E(kin)=10886.393 temperature=502.987 | | Etotal =-11371.676 grad(E)=37.504 E(BOND)=3748.593 E(ANGL)=3238.492 | | E(DIHE)=2842.988 E(IMPR)=285.021 E(VDW )=407.803 E(ELEC)=-22058.526 | | E(HARM)=0.000 E(CDIH)=31.569 E(NCS )=0.000 E(NOE )=132.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.014 E(kin)=83.154 temperature=3.842 | | Etotal =210.118 grad(E)=0.343 E(BOND)=93.307 E(ANGL)=41.618 | | E(DIHE)=49.705 E(IMPR)=6.567 E(VDW )=59.626 E(ELEC)=84.199 | | E(HARM)=0.000 E(CDIH)=9.062 E(NCS )=0.000 E(NOE )=12.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-380.324 E(kin)=10832.918 temperature=500.516 | | Etotal =-11213.242 grad(E)=37.616 E(BOND)=3780.118 E(ANGL)=3176.421 | | E(DIHE)=2984.090 E(IMPR)=271.875 E(VDW )=580.267 E(ELEC)=-22158.080 | | E(HARM)=0.000 E(CDIH)=28.783 E(NCS )=0.000 E(NOE )=123.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.548 E(kin)=112.133 temperature=5.181 | | Etotal =246.509 grad(E)=0.411 E(BOND)=103.348 E(ANGL)=100.336 | | E(DIHE)=169.539 E(IMPR)=18.016 E(VDW )=189.976 E(ELEC)=181.072 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=16.691 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-911.283 E(kin)=11026.258 temperature=509.449 | | Etotal =-11937.541 grad(E)=36.988 E(BOND)=3523.181 E(ANGL)=3170.314 | | E(DIHE)=2781.504 E(IMPR)=313.367 E(VDW )=438.047 E(ELEC)=-22326.443 | | E(HARM)=0.000 E(CDIH)=24.960 E(NCS )=0.000 E(NOE )=137.529 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-816.431 E(kin)=10846.385 temperature=501.138 | | Etotal =-11662.817 grad(E)=37.245 E(BOND)=3694.083 E(ANGL)=3250.344 | | E(DIHE)=2779.671 E(IMPR)=298.331 E(VDW )=421.054 E(ELEC)=-22288.637 | | E(HARM)=0.000 E(CDIH)=28.084 E(NCS )=0.000 E(NOE )=154.255 | | 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)=54.325 E(kin)=68.271 temperature=3.154 | | Etotal =90.684 grad(E)=0.239 E(BOND)=81.675 E(ANGL)=39.488 | | E(DIHE)=8.861 E(IMPR)=10.072 E(VDW )=34.326 E(ELEC)=54.085 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=10.415 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-525.693 E(kin)=10837.407 temperature=500.724 | | Etotal =-11363.100 grad(E)=37.492 E(BOND)=3751.439 E(ANGL)=3201.062 | | E(DIHE)=2915.950 E(IMPR)=280.694 E(VDW )=527.196 E(ELEC)=-22201.599 | | E(HARM)=0.000 E(CDIH)=28.550 E(NCS )=0.000 E(NOE )=133.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=270.339 E(kin)=99.882 temperature=4.615 | | Etotal =296.930 grad(E)=0.403 E(BOND)=104.828 E(ANGL)=91.900 | | E(DIHE)=168.744 E(IMPR)=20.143 E(VDW )=173.454 E(ELEC)=163.159 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=20.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1280.346 E(kin)=10863.746 temperature=501.941 | | Etotal =-12144.092 grad(E)=37.138 E(BOND)=3703.336 E(ANGL)=3248.587 | | E(DIHE)=2759.086 E(IMPR)=318.208 E(VDW )=569.141 E(ELEC)=-22903.831 | | E(HARM)=0.000 E(CDIH)=39.877 E(NCS )=0.000 E(NOE )=121.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1120.909 E(kin)=10864.183 temperature=501.961 | | Etotal =-11985.093 grad(E)=37.136 E(BOND)=3665.294 E(ANGL)=3233.942 | | E(DIHE)=2779.653 E(IMPR)=301.706 E(VDW )=515.747 E(ELEC)=-22651.519 | | E(HARM)=0.000 E(CDIH)=28.564 E(NCS )=0.000 E(NOE )=141.520 | | 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)=99.125 E(kin)=66.777 temperature=3.085 | | Etotal =113.006 grad(E)=0.250 E(BOND)=86.199 E(ANGL)=46.419 | | E(DIHE)=10.668 E(IMPR)=8.796 E(VDW )=50.783 E(ELEC)=147.610 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=6.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-674.497 E(kin)=10844.101 temperature=501.033 | | Etotal =-11518.598 grad(E)=37.403 E(BOND)=3729.903 E(ANGL)=3209.282 | | E(DIHE)=2881.876 E(IMPR)=285.947 E(VDW )=524.334 E(ELEC)=-22314.079 | | E(HARM)=0.000 E(CDIH)=28.554 E(NCS )=0.000 E(NOE )=135.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=351.706 E(kin)=93.443 temperature=4.317 | | Etotal =376.639 grad(E)=0.401 E(BOND)=107.195 E(ANGL)=84.117 | | E(DIHE)=157.694 E(IMPR)=20.160 E(VDW )=152.427 E(ELEC)=251.730 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=18.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1640.851 E(kin)=10819.246 temperature=499.885 | | Etotal =-12460.097 grad(E)=36.740 E(BOND)=3641.969 E(ANGL)=3202.039 | | E(DIHE)=2736.392 E(IMPR)=348.472 E(VDW )=543.553 E(ELEC)=-23100.826 | | E(HARM)=0.000 E(CDIH)=27.199 E(NCS )=0.000 E(NOE )=141.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1440.352 E(kin)=10866.027 temperature=502.046 | | Etotal =-12306.379 grad(E)=36.825 E(BOND)=3625.730 E(ANGL)=3200.129 | | E(DIHE)=2767.087 E(IMPR)=323.937 E(VDW )=558.494 E(ELEC)=-22942.618 | | E(HARM)=0.000 E(CDIH)=28.262 E(NCS )=0.000 E(NOE )=132.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.224 E(kin)=62.561 temperature=2.891 | | Etotal =134.488 grad(E)=0.223 E(BOND)=82.144 E(ANGL)=22.715 | | E(DIHE)=14.911 E(IMPR)=11.603 E(VDW )=18.704 E(ELEC)=103.366 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=8.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-827.668 E(kin)=10848.486 temperature=501.236 | | Etotal =-11676.155 grad(E)=37.288 E(BOND)=3709.068 E(ANGL)=3207.451 | | E(DIHE)=2858.918 E(IMPR)=293.545 E(VDW )=531.166 E(ELEC)=-22439.787 | | E(HARM)=0.000 E(CDIH)=28.495 E(NCS )=0.000 E(NOE )=134.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=442.055 E(kin)=88.572 temperature=4.092 | | Etotal =465.187 grad(E)=0.439 E(BOND)=110.808 E(ANGL)=76.007 | | E(DIHE)=148.481 E(IMPR)=24.145 E(VDW )=137.273 E(ELEC)=340.648 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=17.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1700.101 E(kin)=10812.431 temperature=499.570 | | Etotal =-12512.532 grad(E)=36.350 E(BOND)=3639.930 E(ANGL)=3145.387 | | E(DIHE)=2799.459 E(IMPR)=316.314 E(VDW )=445.457 E(ELEC)=-22995.512 | | E(HARM)=0.000 E(CDIH)=30.762 E(NCS )=0.000 E(NOE )=105.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1679.112 E(kin)=10827.190 temperature=500.252 | | Etotal =-12506.302 grad(E)=36.536 E(BOND)=3574.229 E(ANGL)=3200.483 | | E(DIHE)=2764.038 E(IMPR)=333.513 E(VDW )=485.263 E(ELEC)=-23013.531 | | E(HARM)=0.000 E(CDIH)=26.975 E(NCS )=0.000 E(NOE )=122.728 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.384 E(kin)=45.153 temperature=2.086 | | Etotal =49.104 grad(E)=0.209 E(BOND)=67.282 E(ANGL)=31.045 | | E(DIHE)=20.992 E(IMPR)=9.363 E(VDW )=61.756 E(ELEC)=68.600 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=15.869 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-969.576 E(kin)=10844.937 temperature=501.072 | | Etotal =-11814.512 grad(E)=37.162 E(BOND)=3686.595 E(ANGL)=3206.290 | | E(DIHE)=2843.105 E(IMPR)=300.206 E(VDW )=523.515 E(ELEC)=-22535.411 | | E(HARM)=0.000 E(CDIH)=28.242 E(NCS )=0.000 E(NOE )=132.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=513.450 E(kin)=83.308 temperature=3.849 | | Etotal =525.784 grad(E)=0.496 E(BOND)=116.240 E(ANGL)=70.581 | | E(DIHE)=140.342 E(IMPR)=26.876 E(VDW )=128.963 E(ELEC)=378.425 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=17.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1855.454 E(kin)=10857.401 temperature=501.647 | | Etotal =-12712.855 grad(E)=36.119 E(BOND)=3583.056 E(ANGL)=3180.965 | | E(DIHE)=2750.793 E(IMPR)=300.818 E(VDW )=502.690 E(ELEC)=-23215.473 | | E(HARM)=0.000 E(CDIH)=26.378 E(NCS )=0.000 E(NOE )=157.918 | | 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)=-1726.483 E(kin)=10841.333 temperature=500.905 | | Etotal =-12567.816 grad(E)=36.494 E(BOND)=3569.637 E(ANGL)=3203.017 | | E(DIHE)=2767.379 E(IMPR)=301.476 E(VDW )=508.968 E(ELEC)=-23071.226 | | E(HARM)=0.000 E(CDIH)=25.758 E(NCS )=0.000 E(NOE )=127.175 | | 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)=66.918 E(kin)=51.434 temperature=2.376 | | Etotal =91.927 grad(E)=0.238 E(BOND)=58.896 E(ANGL)=48.800 | | E(DIHE)=13.080 E(IMPR)=8.011 E(VDW )=32.367 E(ELEC)=82.156 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=15.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1077.705 E(kin)=10844.422 temperature=501.048 | | Etotal =-11922.127 grad(E)=37.067 E(BOND)=3669.887 E(ANGL)=3205.822 | | E(DIHE)=2832.287 E(IMPR)=300.388 E(VDW )=521.437 E(ELEC)=-22611.956 | | E(HARM)=0.000 E(CDIH)=27.887 E(NCS )=0.000 E(NOE )=132.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=544.758 E(kin)=79.551 temperature=3.676 | | Etotal =554.661 grad(E)=0.523 E(BOND)=117.269 E(ANGL)=67.908 | | E(DIHE)=132.699 E(IMPR)=25.069 E(VDW )=120.130 E(ELEC)=398.580 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=17.483 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 822173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1973.486 E(kin)=10801.047 temperature=499.044 | | Etotal =-12774.532 grad(E)=36.571 E(BOND)=3645.355 E(ANGL)=3132.068 | | E(DIHE)=2740.965 E(IMPR)=314.278 E(VDW )=583.269 E(ELEC)=-23332.392 | | E(HARM)=0.000 E(CDIH)=24.250 E(NCS )=0.000 E(NOE )=117.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1946.469 E(kin)=10837.400 temperature=500.723 | | Etotal =-12783.869 grad(E)=36.334 E(BOND)=3547.668 E(ANGL)=3113.048 | | E(DIHE)=2763.649 E(IMPR)=314.472 E(VDW )=503.293 E(ELEC)=-23188.277 | | E(HARM)=0.000 E(CDIH)=26.985 E(NCS )=0.000 E(NOE )=135.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.234 E(kin)=48.804 temperature=2.255 | | Etotal =50.953 grad(E)=0.196 E(BOND)=61.274 E(ANGL)=45.239 | | E(DIHE)=12.357 E(IMPR)=4.528 E(VDW )=43.342 E(ELEC)=65.662 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=10.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1186.301 E(kin)=10843.544 temperature=501.007 | | Etotal =-12029.845 grad(E)=36.975 E(BOND)=3654.609 E(ANGL)=3194.226 | | E(DIHE)=2823.707 E(IMPR)=302.148 E(VDW )=519.169 E(ELEC)=-22683.996 | | E(HARM)=0.000 E(CDIH)=27.774 E(NCS )=0.000 E(NOE )=132.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=585.166 E(kin)=76.423 temperature=3.531 | | Etotal =592.232 grad(E)=0.550 E(BOND)=118.896 E(ANGL)=72.334 | | E(DIHE)=126.262 E(IMPR)=23.962 E(VDW )=113.570 E(ELEC)=419.375 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=16.810 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 833111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 839219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 841995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2110.005 E(kin)=10880.887 temperature=502.733 | | Etotal =-12990.892 grad(E)=36.160 E(BOND)=3577.657 E(ANGL)=3199.890 | | E(DIHE)=2711.345 E(IMPR)=311.166 E(VDW )=684.019 E(ELEC)=-23613.805 | | E(HARM)=0.000 E(CDIH)=26.288 E(NCS )=0.000 E(NOE )=112.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.771 E(kin)=10839.752 temperature=500.832 | | Etotal =-12869.524 grad(E)=36.286 E(BOND)=3552.459 E(ANGL)=3174.215 | | E(DIHE)=2737.305 E(IMPR)=317.862 E(VDW )=632.740 E(ELEC)=-23422.040 | | E(HARM)=0.000 E(CDIH)=26.923 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)=28.384 E(kin)=44.053 temperature=2.035 | | Etotal =54.467 grad(E)=0.153 E(BOND)=63.828 E(ANGL)=50.107 | | E(DIHE)=13.750 E(IMPR)=6.595 E(VDW )=34.527 E(ELEC)=81.165 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=5.316 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1280.020 E(kin)=10843.123 temperature=500.988 | | Etotal =-12123.143 grad(E)=36.899 E(BOND)=3643.259 E(ANGL)=3192.002 | | E(DIHE)=2814.107 E(IMPR)=303.894 E(VDW )=531.788 E(ELEC)=-22766.001 | | E(HARM)=0.000 E(CDIH)=27.680 E(NCS )=0.000 E(NOE )=130.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=612.151 E(kin)=73.543 temperature=3.398 | | Etotal =617.846 grad(E)=0.565 E(BOND)=118.527 E(ANGL)=70.494 | | E(DIHE)=122.185 E(IMPR)=23.229 E(VDW )=113.452 E(ELEC)=459.199 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=17.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 847541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 856354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2110.278 E(kin)=10822.494 temperature=500.035 | | Etotal =-12932.771 grad(E)=36.287 E(BOND)=3553.903 E(ANGL)=3215.255 | | E(DIHE)=2722.175 E(IMPR)=342.808 E(VDW )=487.942 E(ELEC)=-23369.341 | | E(HARM)=0.000 E(CDIH)=26.716 E(NCS )=0.000 E(NOE )=87.770 | | 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)=-2111.337 E(kin)=10820.643 temperature=499.949 | | Etotal =-12931.980 grad(E)=36.205 E(BOND)=3523.839 E(ANGL)=3200.013 | | E(DIHE)=2720.754 E(IMPR)=327.352 E(VDW )=614.866 E(ELEC)=-23457.036 | | E(HARM)=0.000 E(CDIH)=28.747 E(NCS )=0.000 E(NOE )=109.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.052 E(kin)=39.884 temperature=1.843 | | Etotal =43.557 grad(E)=0.197 E(BOND)=56.370 E(ANGL)=35.852 | | E(DIHE)=7.980 E(IMPR)=11.849 E(VDW )=78.061 E(ELEC)=75.031 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=11.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1363.151 E(kin)=10840.875 temperature=500.884 | | Etotal =-12204.026 grad(E)=36.829 E(BOND)=3631.317 E(ANGL)=3192.803 | | E(DIHE)=2804.771 E(IMPR)=306.240 E(VDW )=540.096 E(ELEC)=-22835.104 | | E(HARM)=0.000 E(CDIH)=27.786 E(NCS )=0.000 E(NOE )=128.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=632.055 E(kin)=71.219 temperature=3.291 | | Etotal =634.531 grad(E)=0.578 E(BOND)=119.353 E(ANGL)=67.873 | | E(DIHE)=119.277 E(IMPR)=23.435 E(VDW )=113.202 E(ELEC)=483.030 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=17.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 859004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 861167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 863581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 865768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2270.257 E(kin)=10853.199 temperature=501.453 | | Etotal =-13123.456 grad(E)=36.255 E(BOND)=3501.414 E(ANGL)=3230.098 | | E(DIHE)=2684.581 E(IMPR)=325.495 E(VDW )=471.866 E(ELEC)=-23471.845 | | E(HARM)=0.000 E(CDIH)=32.883 E(NCS )=0.000 E(NOE )=102.052 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2177.247 E(kin)=10843.451 temperature=501.003 | | Etotal =-13020.699 grad(E)=36.166 E(BOND)=3512.479 E(ANGL)=3216.178 | | E(DIHE)=2700.042 E(IMPR)=335.143 E(VDW )=487.679 E(ELEC)=-23412.490 | | E(HARM)=0.000 E(CDIH)=27.641 E(NCS )=0.000 E(NOE )=112.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.034 E(kin)=48.768 temperature=2.253 | | Etotal =69.731 grad(E)=0.186 E(BOND)=58.752 E(ANGL)=32.662 | | E(DIHE)=11.763 E(IMPR)=7.825 E(VDW )=35.541 E(ELEC)=61.996 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=17.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1437.160 E(kin)=10841.109 temperature=500.895 | | Etotal =-12278.269 grad(E)=36.769 E(BOND)=3620.514 E(ANGL)=3194.928 | | E(DIHE)=2795.251 E(IMPR)=308.868 E(VDW )=535.331 E(ELEC)=-22887.594 | | E(HARM)=0.000 E(CDIH)=27.773 E(NCS )=0.000 E(NOE )=126.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=646.632 E(kin)=69.483 temperature=3.210 | | Etotal =649.299 grad(E)=0.586 E(BOND)=120.129 E(ANGL)=65.804 | | E(DIHE)=117.697 E(IMPR)=23.956 E(VDW )=109.507 E(ELEC)=489.907 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=18.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2369.264 E(kin)=10754.195 temperature=496.879 | | Etotal =-13123.460 grad(E)=36.442 E(BOND)=3502.041 E(ANGL)=3141.194 | | E(DIHE)=2736.516 E(IMPR)=304.542 E(VDW )=428.316 E(ELEC)=-23398.134 | | E(HARM)=0.000 E(CDIH)=22.800 E(NCS )=0.000 E(NOE )=139.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2355.971 E(kin)=10831.314 temperature=500.442 | | Etotal =-13187.285 grad(E)=36.057 E(BOND)=3486.660 E(ANGL)=3167.416 | | E(DIHE)=2706.016 E(IMPR)=318.556 E(VDW )=463.295 E(ELEC)=-23469.760 | | E(HARM)=0.000 E(CDIH)=26.444 E(NCS )=0.000 E(NOE )=114.089 | | 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)=25.906 E(kin)=44.881 temperature=2.074 | | Etotal =46.723 grad(E)=0.270 E(BOND)=60.148 E(ANGL)=52.775 | | E(DIHE)=16.313 E(IMPR)=7.559 E(VDW )=44.625 E(ELEC)=58.774 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=12.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1513.728 E(kin)=10840.293 temperature=500.857 | | Etotal =-12354.021 grad(E)=36.710 E(BOND)=3609.359 E(ANGL)=3192.636 | | E(DIHE)=2787.814 E(IMPR)=309.675 E(VDW )=529.328 E(ELEC)=-22936.108 | | E(HARM)=0.000 E(CDIH)=27.662 E(NCS )=0.000 E(NOE )=125.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=669.204 E(kin)=67.829 temperature=3.134 | | Etotal =670.641 grad(E)=0.600 E(BOND)=122.060 E(ANGL)=65.263 | | E(DIHE)=115.450 E(IMPR)=23.195 E(VDW )=107.493 E(ELEC)=496.171 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=18.290 | | 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 879955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2333.774 E(kin)=10755.842 temperature=496.955 | | Etotal =-13089.617 grad(E)=36.265 E(BOND)=3510.501 E(ANGL)=3237.046 | | E(DIHE)=2704.534 E(IMPR)=331.434 E(VDW )=480.767 E(ELEC)=-23501.473 | | E(HARM)=0.000 E(CDIH)=33.274 E(NCS )=0.000 E(NOE )=114.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2361.018 E(kin)=10818.160 temperature=499.834 | | Etotal =-13179.178 grad(E)=36.066 E(BOND)=3472.205 E(ANGL)=3168.565 | | E(DIHE)=2723.038 E(IMPR)=311.914 E(VDW )=477.881 E(ELEC)=-23478.700 | | E(HARM)=0.000 E(CDIH)=29.537 E(NCS )=0.000 E(NOE )=116.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.520 E(kin)=61.683 temperature=2.850 | | Etotal =69.988 grad(E)=0.345 E(BOND)=54.354 E(ANGL)=46.461 | | E(DIHE)=12.384 E(IMPR)=9.461 E(VDW )=50.560 E(ELEC)=80.568 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=12.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1578.904 E(kin)=10838.590 temperature=500.778 | | Etotal =-12417.494 grad(E)=36.660 E(BOND)=3598.809 E(ANGL)=3190.784 | | E(DIHE)=2782.832 E(IMPR)=309.847 E(VDW )=525.370 E(ELEC)=-22977.846 | | E(HARM)=0.000 E(CDIH)=27.807 E(NCS )=0.000 E(NOE )=124.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=681.489 E(kin)=67.633 temperature=3.125 | | Etotal =681.092 grad(E)=0.609 E(BOND)=123.756 E(ANGL)=64.333 | | E(DIHE)=112.308 E(IMPR)=22.446 E(VDW )=105.121 E(ELEC)=498.650 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=18.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 890677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2642.531 E(kin)=10852.833 temperature=501.436 | | Etotal =-13495.364 grad(E)=35.658 E(BOND)=3424.132 E(ANGL)=3065.240 | | E(DIHE)=2695.379 E(IMPR)=297.471 E(VDW )=550.346 E(ELEC)=-23672.365 | | E(HARM)=0.000 E(CDIH)=20.746 E(NCS )=0.000 E(NOE )=123.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.683 E(kin)=10860.694 temperature=501.800 | | Etotal =-13357.377 grad(E)=35.907 E(BOND)=3467.184 E(ANGL)=3129.759 | | E(DIHE)=2685.309 E(IMPR)=308.358 E(VDW )=512.289 E(ELEC)=-23595.219 | | E(HARM)=0.000 E(CDIH)=29.642 E(NCS )=0.000 E(NOE )=105.302 | | 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)=120.209 E(kin)=56.538 temperature=2.612 | | Etotal =129.449 grad(E)=0.347 E(BOND)=51.161 E(ANGL)=53.149 | | E(DIHE)=8.595 E(IMPR)=13.606 E(VDW )=16.655 E(ELEC)=79.367 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=13.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1644.459 E(kin)=10840.169 temperature=500.851 | | Etotal =-12484.629 grad(E)=36.606 E(BOND)=3589.407 E(ANGL)=3186.425 | | E(DIHE)=2775.866 E(IMPR)=309.741 E(VDW )=524.436 E(ELEC)=-23021.944 | | E(HARM)=0.000 E(CDIH)=27.938 E(NCS )=0.000 E(NOE )=123.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=698.680 E(kin)=67.144 temperature=3.102 | | Etotal =700.385 grad(E)=0.625 E(BOND)=124.730 E(ANGL)=65.513 | | E(DIHE)=111.123 E(IMPR)=21.937 E(VDW )=101.451 E(ELEC)=506.578 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=18.487 | | 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 900891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2721.543 E(kin)=10891.409 temperature=503.219 | | Etotal =-13612.951 grad(E)=35.386 E(BOND)=3327.054 E(ANGL)=3077.807 | | E(DIHE)=2647.185 E(IMPR)=298.764 E(VDW )=430.350 E(ELEC)=-23527.743 | | E(HARM)=0.000 E(CDIH)=24.415 E(NCS )=0.000 E(NOE )=109.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2604.006 E(kin)=10831.267 temperature=500.440 | | Etotal =-13435.274 grad(E)=35.849 E(BOND)=3458.743 E(ANGL)=3134.502 | | E(DIHE)=2674.464 E(IMPR)=293.841 E(VDW )=494.754 E(ELEC)=-23639.220 | | E(HARM)=0.000 E(CDIH)=24.770 E(NCS )=0.000 E(NOE )=122.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.639 E(kin)=73.642 temperature=3.403 | | Etotal =98.963 grad(E)=0.349 E(BOND)=59.136 E(ANGL)=62.443 | | E(DIHE)=12.887 E(IMPR)=4.631 E(VDW )=53.235 E(ELEC)=65.872 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1708.429 E(kin)=10839.576 temperature=500.824 | | Etotal =-12548.005 grad(E)=36.556 E(BOND)=3580.696 E(ANGL)=3182.964 | | E(DIHE)=2769.106 E(IMPR)=308.681 E(VDW )=522.457 E(ELEC)=-23063.096 | | E(HARM)=0.000 E(CDIH)=27.727 E(NCS )=0.000 E(NOE )=123.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=716.325 E(kin)=67.633 temperature=3.125 | | Etotal =717.441 grad(E)=0.639 E(BOND)=125.761 E(ANGL)=66.584 | | E(DIHE)=110.345 E(IMPR)=21.594 E(VDW )=99.247 E(ELEC)=513.333 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=17.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 908463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2502.493 E(kin)=10921.039 temperature=504.588 | | Etotal =-13423.533 grad(E)=36.008 E(BOND)=3414.275 E(ANGL)=3161.686 | | E(DIHE)=2672.913 E(IMPR)=308.040 E(VDW )=325.946 E(ELEC)=-23429.796 | | E(HARM)=0.000 E(CDIH)=29.169 E(NCS )=0.000 E(NOE )=94.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2575.758 E(kin)=10797.311 temperature=498.871 | | Etotal =-13373.069 grad(E)=35.934 E(BOND)=3452.645 E(ANGL)=3154.270 | | E(DIHE)=2645.957 E(IMPR)=314.391 E(VDW )=439.487 E(ELEC)=-23524.858 | | E(HARM)=0.000 E(CDIH)=29.131 E(NCS )=0.000 E(NOE )=115.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.007 E(kin)=75.229 temperature=3.476 | | Etotal =94.279 grad(E)=0.301 E(BOND)=59.149 E(ANGL)=69.945 | | E(DIHE)=11.675 E(IMPR)=7.419 E(VDW )=51.760 E(ELEC)=67.155 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=11.901 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1762.637 E(kin)=10836.934 temperature=500.702 | | Etotal =-12599.572 grad(E)=36.517 E(BOND)=3572.693 E(ANGL)=3181.170 | | E(DIHE)=2761.409 E(IMPR)=309.038 E(VDW )=517.271 E(ELEC)=-23091.956 | | E(HARM)=0.000 E(CDIH)=27.814 E(NCS )=0.000 E(NOE )=122.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=724.948 E(kin)=68.896 temperature=3.183 | | Etotal =723.183 grad(E)=0.641 E(BOND)=126.518 E(ANGL)=67.159 | | E(DIHE)=110.960 E(IMPR)=21.036 E(VDW )=99.021 E(ELEC)=509.723 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=17.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 917502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2599.908 E(kin)=10798.394 temperature=498.921 | | Etotal =-13398.302 grad(E)=36.063 E(BOND)=3442.120 E(ANGL)=3131.642 | | E(DIHE)=2705.534 E(IMPR)=292.939 E(VDW )=448.158 E(ELEC)=-23543.260 | | E(HARM)=0.000 E(CDIH)=25.191 E(NCS )=0.000 E(NOE )=99.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2625.375 E(kin)=10830.904 temperature=500.423 | | Etotal =-13456.279 grad(E)=35.888 E(BOND)=3443.740 E(ANGL)=3136.299 | | E(DIHE)=2665.656 E(IMPR)=284.997 E(VDW )=333.436 E(ELEC)=-23464.681 | | E(HARM)=0.000 E(CDIH)=30.639 E(NCS )=0.000 E(NOE )=113.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.042 E(kin)=78.291 temperature=3.617 | | Etotal =84.733 grad(E)=0.212 E(BOND)=58.502 E(ANGL)=54.758 | | E(DIHE)=15.114 E(IMPR)=10.592 E(VDW )=59.754 E(ELEC)=72.023 | | E(HARM)=0.000 E(CDIH)=8.079 E(NCS )=0.000 E(NOE )=12.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1813.387 E(kin)=10836.580 temperature=500.685 | | Etotal =-12649.966 grad(E)=36.480 E(BOND)=3565.108 E(ANGL)=3178.531 | | E(DIHE)=2755.776 E(IMPR)=307.624 E(VDW )=506.458 E(ELEC)=-23113.881 | | E(HARM)=0.000 E(CDIH)=27.980 E(NCS )=0.000 E(NOE )=122.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=732.157 E(kin)=69.499 temperature=3.211 | | Etotal =730.264 grad(E)=0.641 E(BOND)=127.229 E(ANGL)=67.327 | | E(DIHE)=110.040 E(IMPR)=21.333 E(VDW )=106.346 E(ELEC)=502.524 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=17.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 923076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2667.123 E(kin)=10839.835 temperature=500.836 | | Etotal =-13506.959 grad(E)=36.027 E(BOND)=3417.875 E(ANGL)=3144.524 | | E(DIHE)=2690.941 E(IMPR)=296.872 E(VDW )=333.233 E(ELEC)=-23538.077 | | E(HARM)=0.000 E(CDIH)=23.492 E(NCS )=0.000 E(NOE )=124.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2628.747 E(kin)=10832.489 temperature=500.496 | | Etotal =-13461.235 grad(E)=35.841 E(BOND)=3446.501 E(ANGL)=3129.766 | | E(DIHE)=2700.870 E(IMPR)=285.977 E(VDW )=404.925 E(ELEC)=-23584.550 | | E(HARM)=0.000 E(CDIH)=30.425 E(NCS )=0.000 E(NOE )=124.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.722 E(kin)=44.470 temperature=2.055 | | Etotal =48.922 grad(E)=0.200 E(BOND)=56.717 E(ANGL)=53.772 | | E(DIHE)=7.041 E(IMPR)=9.507 E(VDW )=34.381 E(ELEC)=30.140 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=10.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1858.684 E(kin)=10836.352 temperature=500.675 | | Etotal =-12695.037 grad(E)=36.445 E(BOND)=3558.518 E(ANGL)=3175.822 | | E(DIHE)=2752.726 E(IMPR)=306.421 E(VDW )=500.817 E(ELEC)=-23140.029 | | E(HARM)=0.000 E(CDIH)=28.116 E(NCS )=0.000 E(NOE )=122.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=735.648 E(kin)=68.355 temperature=3.158 | | Etotal =733.706 grad(E)=0.642 E(BOND)=127.298 E(ANGL)=67.576 | | E(DIHE)=107.690 E(IMPR)=21.434 E(VDW )=106.243 E(ELEC)=500.175 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=17.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 929051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2801.537 E(kin)=10879.326 temperature=502.660 | | Etotal =-13680.863 grad(E)=35.459 E(BOND)=3369.886 E(ANGL)=3093.773 | | E(DIHE)=2704.233 E(IMPR)=320.194 E(VDW )=378.323 E(ELEC)=-23708.003 | | E(HARM)=0.000 E(CDIH)=23.199 E(NCS )=0.000 E(NOE )=137.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2770.724 E(kin)=10836.965 temperature=500.703 | | Etotal =-13607.689 grad(E)=35.659 E(BOND)=3419.937 E(ANGL)=3138.459 | | E(DIHE)=2724.410 E(IMPR)=296.841 E(VDW )=362.486 E(ELEC)=-23690.815 | | E(HARM)=0.000 E(CDIH)=23.162 E(NCS )=0.000 E(NOE )=117.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.647 E(kin)=47.768 temperature=2.207 | | Etotal =48.617 grad(E)=0.162 E(BOND)=56.795 E(ANGL)=31.688 | | E(DIHE)=14.885 E(IMPR)=13.397 E(VDW )=57.989 E(ELEC)=63.054 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=13.315 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1906.686 E(kin)=10836.384 temperature=500.676 | | Etotal =-12743.071 grad(E)=36.403 E(BOND)=3551.225 E(ANGL)=3173.855 | | E(DIHE)=2751.236 E(IMPR)=305.917 E(VDW )=493.536 E(ELEC)=-23169.018 | | E(HARM)=0.000 E(CDIH)=27.856 E(NCS )=0.000 E(NOE )=122.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=744.473 E(kin)=67.429 temperature=3.115 | | Etotal =742.730 grad(E)=0.650 E(BOND)=128.372 E(ANGL)=66.698 | | E(DIHE)=105.063 E(IMPR)=21.195 E(VDW )=108.741 E(ELEC)=502.338 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=17.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2710.277 E(kin)=10947.999 temperature=505.833 | | Etotal =-13658.276 grad(E)=35.433 E(BOND)=3353.702 E(ANGL)=3086.036 | | E(DIHE)=2667.406 E(IMPR)=313.113 E(VDW )=356.742 E(ELEC)=-23565.629 | | E(HARM)=0.000 E(CDIH)=20.412 E(NCS )=0.000 E(NOE )=109.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2754.547 E(kin)=10812.631 temperature=499.579 | | Etotal =-13567.178 grad(E)=35.630 E(BOND)=3417.087 E(ANGL)=3161.275 | | E(DIHE)=2696.517 E(IMPR)=309.412 E(VDW )=425.745 E(ELEC)=-23719.261 | | E(HARM)=0.000 E(CDIH)=26.660 E(NCS )=0.000 E(NOE )=115.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.738 E(kin)=66.572 temperature=3.076 | | Etotal =90.850 grad(E)=0.202 E(BOND)=56.027 E(ANGL)=38.281 | | E(DIHE)=19.727 E(IMPR)=5.662 E(VDW )=51.722 E(ELEC)=95.161 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1949.079 E(kin)=10835.197 temperature=500.621 | | Etotal =-12784.276 grad(E)=36.365 E(BOND)=3544.518 E(ANGL)=3173.226 | | E(DIHE)=2748.500 E(IMPR)=306.091 E(VDW )=490.147 E(ELEC)=-23196.530 | | E(HARM)=0.000 E(CDIH)=27.796 E(NCS )=0.000 E(NOE )=121.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=748.949 E(kin)=67.585 temperature=3.123 | | Etotal =746.148 grad(E)=0.657 E(BOND)=129.100 E(ANGL)=65.627 | | E(DIHE)=103.190 E(IMPR)=20.711 E(VDW )=107.636 E(ELEC)=504.540 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=16.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2881.880 E(kin)=10773.855 temperature=497.787 | | Etotal =-13655.735 grad(E)=35.842 E(BOND)=3352.886 E(ANGL)=3200.500 | | E(DIHE)=2652.359 E(IMPR)=315.523 E(VDW )=315.425 E(ELEC)=-23625.162 | | E(HARM)=0.000 E(CDIH)=27.846 E(NCS )=0.000 E(NOE )=104.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2834.037 E(kin)=10839.810 temperature=500.835 | | Etotal =-13673.847 grad(E)=35.553 E(BOND)=3397.212 E(ANGL)=3161.205 | | E(DIHE)=2670.832 E(IMPR)=313.602 E(VDW )=300.371 E(ELEC)=-23660.348 | | E(HARM)=0.000 E(CDIH)=27.808 E(NCS )=0.000 E(NOE )=115.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.318 E(kin)=59.347 temperature=2.742 | | Etotal =78.155 grad(E)=0.260 E(BOND)=57.032 E(ANGL)=50.604 | | E(DIHE)=12.952 E(IMPR)=2.996 E(VDW )=27.027 E(ELEC)=64.966 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=5.155 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1991.220 E(kin)=10835.416 temperature=500.632 | | Etotal =-12826.637 grad(E)=36.326 E(BOND)=3537.503 E(ANGL)=3172.654 | | E(DIHE)=2744.801 E(IMPR)=306.449 E(VDW )=481.110 E(ELEC)=-23218.617 | | E(HARM)=0.000 E(CDIH)=27.796 E(NCS )=0.000 E(NOE )=121.667 | | 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 1050 steps ----------------------- | E(kin)+E(total)=754.936 E(kin)=67.223 temperature=3.106 | | Etotal =752.599 grad(E)=0.667 E(BOND)=130.431 E(ANGL)=65.041 | | E(DIHE)=102.091 E(IMPR)=20.286 E(VDW )=112.703 E(ELEC)=502.390 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=16.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2822.490 E(kin)=10726.397 temperature=495.595 | | Etotal =-13548.887 grad(E)=35.786 E(BOND)=3394.935 E(ANGL)=3215.072 | | E(DIHE)=2642.272 E(IMPR)=313.435 E(VDW )=322.153 E(ELEC)=-23616.364 | | E(HARM)=0.000 E(CDIH)=32.140 E(NCS )=0.000 E(NOE )=147.469 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2894.150 E(kin)=10813.934 temperature=499.639 | | Etotal =-13708.085 grad(E)=35.450 E(BOND)=3376.235 E(ANGL)=3166.797 | | E(DIHE)=2649.933 E(IMPR)=304.005 E(VDW )=324.591 E(ELEC)=-23690.868 | | E(HARM)=0.000 E(CDIH)=28.931 E(NCS )=0.000 E(NOE )=132.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.083 E(kin)=52.567 temperature=2.429 | | Etotal =70.768 grad(E)=0.193 E(BOND)=51.944 E(ANGL)=41.920 | | E(DIHE)=8.806 E(IMPR)=4.494 E(VDW )=39.384 E(ELEC)=59.204 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=14.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2032.263 E(kin)=10834.440 temperature=500.587 | | Etotal =-12866.703 grad(E)=36.286 E(BOND)=3530.173 E(ANGL)=3172.387 | | E(DIHE)=2740.489 E(IMPR)=306.338 E(VDW )=473.995 E(ELEC)=-23240.083 | | E(HARM)=0.000 E(CDIH)=27.848 E(NCS )=0.000 E(NOE )=122.150 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=761.239 E(kin)=66.777 temperature=3.085 | | Etotal =758.022 grad(E)=0.678 E(BOND)=132.250 E(ANGL)=64.183 | | E(DIHE)=101.700 E(IMPR)=19.849 E(VDW )=115.143 E(ELEC)=500.758 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=16.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2945.120 E(kin)=10820.381 temperature=499.937 | | Etotal =-13765.502 grad(E)=35.747 E(BOND)=3424.230 E(ANGL)=3115.075 | | E(DIHE)=2656.621 E(IMPR)=276.798 E(VDW )=270.824 E(ELEC)=-23633.062 | | E(HARM)=0.000 E(CDIH)=21.227 E(NCS )=0.000 E(NOE )=102.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2859.868 E(kin)=10839.669 temperature=500.828 | | Etotal =-13699.537 grad(E)=35.506 E(BOND)=3378.639 E(ANGL)=3134.363 | | E(DIHE)=2651.095 E(IMPR)=297.458 E(VDW )=261.672 E(ELEC)=-23557.308 | | E(HARM)=0.000 E(CDIH)=24.647 E(NCS )=0.000 E(NOE )=109.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.677 E(kin)=68.103 temperature=3.147 | | Etotal =106.515 grad(E)=0.297 E(BOND)=62.928 E(ANGL)=39.201 | | E(DIHE)=10.394 E(IMPR)=14.027 E(VDW )=18.847 E(ELEC)=58.263 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=14.913 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2068.245 E(kin)=10834.667 temperature=500.597 | | Etotal =-12902.913 grad(E)=36.252 E(BOND)=3523.584 E(ANGL)=3170.734 | | E(DIHE)=2736.602 E(IMPR)=305.952 E(VDW )=464.764 E(ELEC)=-23253.875 | | E(HARM)=0.000 E(CDIH)=27.709 E(NCS )=0.000 E(NOE )=121.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=763.582 E(kin)=66.843 temperature=3.088 | | Etotal =760.891 grad(E)=0.684 E(BOND)=133.629 E(ANGL)=63.775 | | E(DIHE)=101.145 E(IMPR)=19.715 E(VDW )=120.714 E(ELEC)=494.155 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=16.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2836.383 E(kin)=10789.668 temperature=498.518 | | Etotal =-13626.051 grad(E)=35.742 E(BOND)=3423.970 E(ANGL)=3078.138 | | E(DIHE)=2693.131 E(IMPR)=286.299 E(VDW )=258.902 E(ELEC)=-23519.240 | | E(HARM)=0.000 E(CDIH)=30.285 E(NCS )=0.000 E(NOE )=122.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2934.470 E(kin)=10807.296 temperature=499.332 | | Etotal =-13741.766 grad(E)=35.487 E(BOND)=3382.628 E(ANGL)=3105.332 | | E(DIHE)=2666.580 E(IMPR)=284.895 E(VDW )=207.686 E(ELEC)=-23524.717 | | E(HARM)=0.000 E(CDIH)=27.832 E(NCS )=0.000 E(NOE )=107.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.149 E(kin)=51.990 temperature=2.402 | | Etotal =72.960 grad(E)=0.322 E(BOND)=65.267 E(ANGL)=40.832 | | E(DIHE)=12.114 E(IMPR)=8.211 E(VDW )=46.451 E(ELEC)=84.671 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=12.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2104.338 E(kin)=10833.527 temperature=500.544 | | Etotal =-12937.865 grad(E)=36.220 E(BOND)=3517.711 E(ANGL)=3168.009 | | E(DIHE)=2733.685 E(IMPR)=305.075 E(VDW )=454.052 E(ELEC)=-23265.160 | | E(HARM)=0.000 E(CDIH)=27.714 E(NCS )=0.000 E(NOE )=121.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=767.322 E(kin)=66.516 temperature=3.073 | | Etotal =763.643 grad(E)=0.690 E(BOND)=134.475 E(ANGL)=64.328 | | E(DIHE)=100.029 E(IMPR)=19.825 E(VDW )=129.204 E(ELEC)=487.075 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=16.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2897.101 E(kin)=10818.854 temperature=499.866 | | Etotal =-13715.954 grad(E)=35.632 E(BOND)=3435.785 E(ANGL)=3165.428 | | E(DIHE)=2675.447 E(IMPR)=292.367 E(VDW )=256.108 E(ELEC)=-23670.018 | | E(HARM)=0.000 E(CDIH)=31.500 E(NCS )=0.000 E(NOE )=97.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2889.219 E(kin)=10829.919 temperature=500.378 | | Etotal =-13719.139 grad(E)=35.492 E(BOND)=3387.285 E(ANGL)=3145.715 | | E(DIHE)=2692.740 E(IMPR)=289.873 E(VDW )=223.436 E(ELEC)=-23594.494 | | E(HARM)=0.000 E(CDIH)=25.767 E(NCS )=0.000 E(NOE )=110.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.931 E(kin)=24.299 temperature=1.123 | | Etotal =31.910 grad(E)=0.118 E(BOND)=48.880 E(ANGL)=40.537 | | E(DIHE)=7.280 E(IMPR)=4.272 E(VDW )=39.316 E(ELEC)=42.856 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=12.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2135.733 E(kin)=10833.383 temperature=500.538 | | Etotal =-12969.116 grad(E)=36.191 E(BOND)=3512.494 E(ANGL)=3167.117 | | E(DIHE)=2732.047 E(IMPR)=304.466 E(VDW )=444.828 E(ELEC)=-23278.333 | | E(HARM)=0.000 E(CDIH)=27.636 E(NCS )=0.000 E(NOE )=120.629 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=767.412 E(kin)=65.357 temperature=3.020 | | Etotal =763.744 grad(E)=0.692 E(BOND)=134.570 E(ANGL)=63.698 | | E(DIHE)=98.347 E(IMPR)=19.670 E(VDW )=134.647 E(ELEC)=481.654 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=16.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2782.384 E(kin)=10845.155 temperature=501.082 | | Etotal =-13627.539 grad(E)=35.515 E(BOND)=3462.167 E(ANGL)=3147.429 | | E(DIHE)=2688.194 E(IMPR)=286.593 E(VDW )=243.831 E(ELEC)=-23583.511 | | E(HARM)=0.000 E(CDIH)=20.595 E(NCS )=0.000 E(NOE )=107.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.731 E(kin)=10807.221 temperature=499.329 | | Etotal =-13660.952 grad(E)=35.578 E(BOND)=3401.001 E(ANGL)=3156.479 | | E(DIHE)=2686.048 E(IMPR)=294.862 E(VDW )=271.980 E(ELEC)=-23621.021 | | E(HARM)=0.000 E(CDIH)=26.596 E(NCS )=0.000 E(NOE )=123.103 | | 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)=48.810 E(kin)=39.511 temperature=1.826 | | Etotal =63.702 grad(E)=0.188 E(BOND)=52.118 E(ANGL)=33.977 | | E(DIHE)=9.476 E(IMPR)=5.290 E(VDW )=24.789 E(ELEC)=55.734 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=9.358 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2163.349 E(kin)=10832.376 temperature=500.491 | | Etotal =-12995.725 grad(E)=36.168 E(BOND)=3508.206 E(ANGL)=3166.708 | | E(DIHE)=2730.278 E(IMPR)=304.097 E(VDW )=438.180 E(ELEC)=-23291.514 | | E(HARM)=0.000 E(CDIH)=27.596 E(NCS )=0.000 E(NOE )=120.724 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=765.132 E(kin)=64.750 temperature=2.992 | | Etotal =760.741 grad(E)=0.689 E(BOND)=134.077 E(ANGL)=62.848 | | E(DIHE)=96.860 E(IMPR)=19.404 E(VDW )=136.239 E(ELEC)=477.002 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=16.526 | | 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 940322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2807.491 E(kin)=10788.614 temperature=498.469 | | Etotal =-13596.105 grad(E)=35.417 E(BOND)=3415.438 E(ANGL)=3151.908 | | E(DIHE)=2678.127 E(IMPR)=272.371 E(VDW )=217.945 E(ELEC)=-23477.362 | | E(HARM)=0.000 E(CDIH)=23.779 E(NCS )=0.000 E(NOE )=121.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2757.870 E(kin)=10822.746 temperature=500.046 | | Etotal =-13580.616 grad(E)=35.623 E(BOND)=3404.894 E(ANGL)=3159.249 | | E(DIHE)=2668.426 E(IMPR)=292.083 E(VDW )=246.839 E(ELEC)=-23495.258 | | E(HARM)=0.000 E(CDIH)=23.185 E(NCS )=0.000 E(NOE )=119.966 | | 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)=37.475 E(kin)=44.747 temperature=2.067 | | Etotal =55.371 grad(E)=0.140 E(BOND)=54.386 E(ANGL)=38.329 | | E(DIHE)=8.651 E(IMPR)=11.508 E(VDW )=34.611 E(ELEC)=48.028 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=14.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2185.368 E(kin)=10832.020 temperature=500.475 | | Etotal =-13017.388 grad(E)=36.147 E(BOND)=3504.380 E(ANGL)=3166.432 | | E(DIHE)=2727.987 E(IMPR)=303.652 E(VDW )=431.093 E(ELEC)=-23299.060 | | E(HARM)=0.000 E(CDIH)=27.433 E(NCS )=0.000 E(NOE )=120.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=759.212 E(kin)=64.147 temperature=2.964 | | Etotal =754.723 grad(E)=0.685 E(BOND)=133.421 E(ANGL)=62.129 | | E(DIHE)=95.779 E(IMPR)=19.303 E(VDW )=138.650 E(ELEC)=469.755 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=16.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2842.984 E(kin)=10779.289 temperature=498.038 | | Etotal =-13622.273 grad(E)=35.506 E(BOND)=3423.944 E(ANGL)=3127.206 | | E(DIHE)=2656.077 E(IMPR)=288.442 E(VDW )=168.708 E(ELEC)=-23433.093 | | E(HARM)=0.000 E(CDIH)=32.178 E(NCS )=0.000 E(NOE )=114.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2819.864 E(kin)=10827.129 temperature=500.249 | | Etotal =-13646.993 grad(E)=35.540 E(BOND)=3395.703 E(ANGL)=3157.398 | | E(DIHE)=2666.170 E(IMPR)=290.621 E(VDW )=181.358 E(ELEC)=-23484.357 | | E(HARM)=0.000 E(CDIH)=29.192 E(NCS )=0.000 E(NOE )=116.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.163 E(kin)=52.781 temperature=2.439 | | Etotal =65.932 grad(E)=0.192 E(BOND)=52.637 E(ANGL)=44.598 | | E(DIHE)=5.555 E(IMPR)=8.812 E(VDW )=32.647 E(ELEC)=57.819 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2208.028 E(kin)=10831.845 temperature=500.467 | | Etotal =-13039.874 grad(E)=36.126 E(BOND)=3500.498 E(ANGL)=3166.109 | | E(DIHE)=2725.779 E(IMPR)=303.187 E(VDW )=422.174 E(ELEC)=-23305.678 | | E(HARM)=0.000 E(CDIH)=27.495 E(NCS )=0.000 E(NOE )=120.561 | | E(COUP)=0.000 E(CARB)=0.000 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)=754.823 E(kin)=63.782 temperature=2.947 | | Etotal =750.381 grad(E)=0.683 E(BOND)=132.932 E(ANGL)=61.612 | | E(DIHE)=94.756 E(IMPR)=19.182 E(VDW )=143.955 E(ELEC)=462.699 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=16.250 | | 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 939494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2716.843 E(kin)=10810.885 temperature=499.498 | | Etotal =-13527.728 grad(E)=35.805 E(BOND)=3521.856 E(ANGL)=3124.003 | | E(DIHE)=2651.817 E(IMPR)=302.860 E(VDW )=141.491 E(ELEC)=-23410.136 | | E(HARM)=0.000 E(CDIH)=22.987 E(NCS )=0.000 E(NOE )=117.395 | | 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)=-2774.854 E(kin)=10808.036 temperature=499.367 | | Etotal =-13582.890 grad(E)=35.598 E(BOND)=3396.370 E(ANGL)=3166.547 | | E(DIHE)=2650.791 E(IMPR)=290.951 E(VDW )=171.883 E(ELEC)=-23395.445 | | E(HARM)=0.000 E(CDIH)=26.190 E(NCS )=0.000 E(NOE )=109.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.631 E(kin)=45.261 temperature=2.091 | | Etotal =50.075 grad(E)=0.215 E(BOND)=61.972 E(ANGL)=51.930 | | E(DIHE)=7.751 E(IMPR)=6.997 E(VDW )=23.872 E(ELEC)=41.612 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=10.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2227.574 E(kin)=10831.024 temperature=500.429 | | Etotal =-13058.598 grad(E)=36.108 E(BOND)=3496.908 E(ANGL)=3166.124 | | E(DIHE)=2723.193 E(IMPR)=302.765 E(VDW )=413.543 E(ELEC)=-23308.773 | | E(HARM)=0.000 E(CDIH)=27.450 E(NCS )=0.000 E(NOE )=120.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=748.888 E(kin)=63.383 temperature=2.928 | | Etotal =744.015 grad(E)=0.679 E(BOND)=132.496 E(ANGL)=61.303 | | E(DIHE)=94.119 E(IMPR)=19.024 E(VDW )=148.707 E(ELEC)=455.012 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=16.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 939175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2813.055 E(kin)=10850.480 temperature=501.328 | | Etotal =-13663.535 grad(E)=35.644 E(BOND)=3446.845 E(ANGL)=3129.134 | | E(DIHE)=2648.663 E(IMPR)=287.964 E(VDW )=208.054 E(ELEC)=-23536.187 | | E(HARM)=0.000 E(CDIH)=31.579 E(NCS )=0.000 E(NOE )=120.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2735.082 E(kin)=10833.390 temperature=500.538 | | Etotal =-13568.472 grad(E)=35.669 E(BOND)=3410.342 E(ANGL)=3169.082 | | E(DIHE)=2650.171 E(IMPR)=299.164 E(VDW )=232.294 E(ELEC)=-23469.557 | | E(HARM)=0.000 E(CDIH)=27.283 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 50 steps ----------------------- | E(kin)+E(total)=37.841 E(kin)=57.141 temperature=2.640 | | Etotal =70.948 grad(E)=0.239 E(BOND)=54.853 E(ANGL)=56.689 | | E(DIHE)=9.406 E(IMPR)=10.357 E(VDW )=59.448 E(ELEC)=68.795 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=8.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2244.491 E(kin)=10831.103 temperature=500.432 | | Etotal =-13075.594 grad(E)=36.093 E(BOND)=3494.022 E(ANGL)=3166.223 | | E(DIHE)=2720.759 E(IMPR)=302.645 E(VDW )=407.501 E(ELEC)=-23314.132 | | E(HARM)=0.000 E(CDIH)=27.445 E(NCS )=0.000 E(NOE )=119.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=741.948 E(kin)=63.186 temperature=2.919 | | Etotal =737.327 grad(E)=0.674 E(BOND)=131.574 E(ANGL)=61.157 | | E(DIHE)=93.476 E(IMPR)=18.811 E(VDW )=150.177 E(ELEC)=448.470 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=16.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2930.073 E(kin)=10609.487 temperature=490.193 | | Etotal =-13539.560 grad(E)=36.085 E(BOND)=3493.439 E(ANGL)=3161.550 | | E(DIHE)=2675.571 E(IMPR)=281.044 E(VDW )=271.509 E(ELEC)=-23560.363 | | E(HARM)=0.000 E(CDIH)=22.572 E(NCS )=0.000 E(NOE )=115.118 | | 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)=-2931.098 E(kin)=10832.016 temperature=500.475 | | Etotal =-13763.114 grad(E)=35.569 E(BOND)=3398.562 E(ANGL)=3140.856 | | E(DIHE)=2660.432 E(IMPR)=286.269 E(VDW )=224.584 E(ELEC)=-23608.896 | | E(HARM)=0.000 E(CDIH)=24.303 E(NCS )=0.000 E(NOE )=110.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.502 E(kin)=60.039 temperature=2.774 | | Etotal =68.643 grad(E)=0.180 E(BOND)=52.341 E(ANGL)=39.762 | | E(DIHE)=13.336 E(IMPR)=7.231 E(VDW )=20.784 E(ELEC)=51.171 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=6.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2266.640 E(kin)=10831.132 temperature=500.434 | | Etotal =-13097.772 grad(E)=36.076 E(BOND)=3490.943 E(ANGL)=3165.405 | | E(DIHE)=2718.813 E(IMPR)=302.117 E(VDW )=401.601 E(ELEC)=-23323.641 | | E(HARM)=0.000 E(CDIH)=27.343 E(NCS )=0.000 E(NOE )=119.647 | | 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 1550 steps ----------------------- | E(kin)+E(total)=739.965 E(kin)=63.087 temperature=2.915 | | Etotal =735.542 grad(E)=0.670 E(BOND)=130.867 E(ANGL)=60.751 | | E(DIHE)=92.603 E(IMPR)=18.775 E(VDW )=151.275 E(ELEC)=444.336 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=15.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 936665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2780.876 E(kin)=10648.481 temperature=491.995 | | Etotal =-13429.357 grad(E)=36.305 E(BOND)=3438.176 E(ANGL)=3219.788 | | E(DIHE)=2676.561 E(IMPR)=301.792 E(VDW )=137.218 E(ELEC)=-23357.651 | | E(HARM)=0.000 E(CDIH)=35.439 E(NCS )=0.000 E(NOE )=119.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2829.646 E(kin)=10804.199 temperature=499.189 | | Etotal =-13633.845 grad(E)=35.691 E(BOND)=3405.287 E(ANGL)=3152.115 | | E(DIHE)=2661.864 E(IMPR)=290.478 E(VDW )=156.660 E(ELEC)=-23436.670 | | E(HARM)=0.000 E(CDIH)=29.556 E(NCS )=0.000 E(NOE )=106.863 | | 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)=29.870 E(kin)=69.548 temperature=3.213 | | Etotal =74.675 grad(E)=0.374 E(BOND)=53.501 E(ANGL)=41.628 | | E(DIHE)=13.195 E(IMPR)=7.264 E(VDW )=66.476 E(ELEC)=60.376 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=11.325 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2284.234 E(kin)=10830.291 temperature=500.395 | | Etotal =-13114.524 grad(E)=36.064 E(BOND)=3488.266 E(ANGL)=3164.989 | | E(DIHE)=2717.034 E(IMPR)=301.753 E(VDW )=393.947 E(ELEC)=-23327.173 | | E(HARM)=0.000 E(CDIH)=27.413 E(NCS )=0.000 E(NOE )=119.248 | | 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 1600 steps ----------------------- | E(kin)+E(total)=734.889 E(kin)=63.472 temperature=2.933 | | Etotal =730.061 grad(E)=0.666 E(BOND)=130.009 E(ANGL)=60.290 | | E(DIHE)=91.711 E(IMPR)=18.634 E(VDW )=155.317 E(ELEC)=437.910 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=15.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2810.132 E(kin)=10738.107 temperature=496.136 | | Etotal =-13548.239 grad(E)=35.930 E(BOND)=3454.927 E(ANGL)=3233.701 | | E(DIHE)=2660.716 E(IMPR)=304.369 E(VDW )=69.147 E(ELEC)=-23427.305 | | E(HARM)=0.000 E(CDIH)=28.861 E(NCS )=0.000 E(NOE )=127.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2850.364 E(kin)=10827.605 temperature=500.271 | | Etotal =-13677.969 grad(E)=35.611 E(BOND)=3396.741 E(ANGL)=3167.361 | | E(DIHE)=2637.610 E(IMPR)=291.613 E(VDW )=150.605 E(ELEC)=-23477.265 | | E(HARM)=0.000 E(CDIH)=30.734 E(NCS )=0.000 E(NOE )=124.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.751 E(kin)=60.740 temperature=2.806 | | Etotal =73.717 grad(E)=0.314 E(BOND)=55.699 E(ANGL)=33.658 | | E(DIHE)=15.786 E(IMPR)=7.591 E(VDW )=31.497 E(ELEC)=72.766 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=8.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2301.389 E(kin)=10830.209 temperature=500.391 | | Etotal =-13131.598 grad(E)=36.050 E(BOND)=3485.493 E(ANGL)=3165.061 | | E(DIHE)=2714.627 E(IMPR)=301.446 E(VDW )=386.573 E(ELEC)=-23331.721 | | E(HARM)=0.000 E(CDIH)=27.513 E(NCS )=0.000 E(NOE )=119.411 | | 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 1650 steps ----------------------- | E(kin)+E(total)=730.204 E(kin)=63.393 temperature=2.929 | | Etotal =725.487 grad(E)=0.663 E(BOND)=129.346 E(ANGL)=59.659 | | E(DIHE)=91.373 E(IMPR)=18.479 E(VDW )=158.626 E(ELEC)=432.177 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=15.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2939.157 E(kin)=10819.171 temperature=499.881 | | Etotal =-13758.328 grad(E)=35.449 E(BOND)=3385.766 E(ANGL)=3142.789 | | E(DIHE)=2672.608 E(IMPR)=283.328 E(VDW )=253.174 E(ELEC)=-23608.786 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=100.933 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2882.882 E(kin)=10838.924 temperature=500.794 | | Etotal =-13721.807 grad(E)=35.550 E(BOND)=3393.731 E(ANGL)=3142.207 | | E(DIHE)=2662.436 E(IMPR)=288.266 E(VDW )=199.768 E(ELEC)=-23555.809 | | E(HARM)=0.000 E(CDIH)=30.601 E(NCS )=0.000 E(NOE )=116.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.304 E(kin)=35.022 temperature=1.618 | | Etotal =56.888 grad(E)=0.170 E(BOND)=42.117 E(ANGL)=37.795 | | E(DIHE)=8.448 E(IMPR)=7.531 E(VDW )=65.265 E(ELEC)=77.713 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=9.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2318.492 E(kin)=10830.466 temperature=500.403 | | Etotal =-13148.958 grad(E)=36.036 E(BOND)=3482.794 E(ANGL)=3164.389 | | E(DIHE)=2713.092 E(IMPR)=301.058 E(VDW )=381.078 E(ELEC)=-23338.312 | | E(HARM)=0.000 E(CDIH)=27.604 E(NCS )=0.000 E(NOE )=119.340 | | 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 1700 steps ----------------------- | E(kin)+E(total)=726.119 E(kin)=62.759 temperature=2.900 | | Etotal =721.727 grad(E)=0.659 E(BOND)=128.573 E(ANGL)=59.257 | | E(DIHE)=90.461 E(IMPR)=18.386 E(VDW )=159.824 E(ELEC)=427.661 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=15.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3011.475 E(kin)=10777.431 temperature=497.953 | | Etotal =-13788.906 grad(E)=35.343 E(BOND)=3383.493 E(ANGL)=3223.314 | | E(DIHE)=2636.724 E(IMPR)=298.208 E(VDW )=127.612 E(ELEC)=-23608.509 | | E(HARM)=0.000 E(CDIH)=33.129 E(NCS )=0.000 E(NOE )=117.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2908.421 E(kin)=10829.745 temperature=500.370 | | Etotal =-13738.166 grad(E)=35.504 E(BOND)=3405.557 E(ANGL)=3159.034 | | E(DIHE)=2662.652 E(IMPR)=284.877 E(VDW )=262.703 E(ELEC)=-23650.878 | | E(HARM)=0.000 E(CDIH)=26.607 E(NCS )=0.000 E(NOE )=111.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.017 E(kin)=53.420 temperature=2.468 | | Etotal =74.563 grad(E)=0.170 E(BOND)=55.029 E(ANGL)=34.084 | | E(DIHE)=15.389 E(IMPR)=12.837 E(VDW )=70.007 E(ELEC)=59.127 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=6.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2335.347 E(kin)=10830.445 temperature=500.402 | | Etotal =-13165.792 grad(E)=36.020 E(BOND)=3480.587 E(ANGL)=3164.236 | | E(DIHE)=2711.651 E(IMPR)=300.596 E(VDW )=377.696 E(ELEC)=-23347.243 | | E(HARM)=0.000 E(CDIH)=27.576 E(NCS )=0.000 E(NOE )=119.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=722.433 E(kin)=62.512 temperature=2.888 | | Etotal =718.194 grad(E)=0.656 E(BOND)=127.713 E(ANGL)=58.695 | | E(DIHE)=89.593 E(IMPR)=18.449 E(VDW )=159.194 E(ELEC)=424.830 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=15.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2880.813 E(kin)=10853.276 temperature=501.457 | | Etotal =-13734.089 grad(E)=35.422 E(BOND)=3419.555 E(ANGL)=3161.307 | | E(DIHE)=2601.924 E(IMPR)=285.435 E(VDW )=205.870 E(ELEC)=-23559.588 | | E(HARM)=0.000 E(CDIH)=30.488 E(NCS )=0.000 E(NOE )=120.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2924.117 E(kin)=10806.940 temperature=499.316 | | Etotal =-13731.057 grad(E)=35.511 E(BOND)=3406.256 E(ANGL)=3166.448 | | E(DIHE)=2630.778 E(IMPR)=281.191 E(VDW )=214.137 E(ELEC)=-23567.642 | | E(HARM)=0.000 E(CDIH)=26.928 E(NCS )=0.000 E(NOE )=110.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.944 E(kin)=42.188 temperature=1.949 | | Etotal =54.006 grad(E)=0.166 E(BOND)=36.951 E(ANGL)=41.137 | | E(DIHE)=21.482 E(IMPR)=7.830 E(VDW )=38.689 E(ELEC)=29.415 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=11.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2351.702 E(kin)=10829.792 temperature=500.372 | | Etotal =-13181.494 grad(E)=36.006 E(BOND)=3478.522 E(ANGL)=3164.297 | | E(DIHE)=2709.404 E(IMPR)=300.057 E(VDW )=373.153 E(ELEC)=-23353.365 | | E(HARM)=0.000 E(CDIH)=27.558 E(NCS )=0.000 E(NOE )=118.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=718.907 E(kin)=62.157 temperature=2.872 | | Etotal =714.272 grad(E)=0.653 E(BOND)=126.668 E(ANGL)=58.280 | | E(DIHE)=89.405 E(IMPR)=18.514 E(VDW )=159.383 E(ELEC)=420.479 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=15.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2952.281 E(kin)=10867.075 temperature=502.094 | | Etotal =-13819.356 grad(E)=35.404 E(BOND)=3361.743 E(ANGL)=3095.959 | | E(DIHE)=2626.488 E(IMPR)=295.265 E(VDW )=331.933 E(ELEC)=-23669.520 | | E(HARM)=0.000 E(CDIH)=28.835 E(NCS )=0.000 E(NOE )=109.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2925.285 E(kin)=10832.223 temperature=500.484 | | Etotal =-13757.508 grad(E)=35.512 E(BOND)=3405.137 E(ANGL)=3177.671 | | E(DIHE)=2622.270 E(IMPR)=287.927 E(VDW )=286.102 E(ELEC)=-23674.249 | | E(HARM)=0.000 E(CDIH)=26.661 E(NCS )=0.000 E(NOE )=110.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.575 E(kin)=66.936 temperature=3.093 | | Etotal =70.558 grad(E)=0.256 E(BOND)=57.437 E(ANGL)=36.921 | | E(DIHE)=11.502 E(IMPR)=2.401 E(VDW )=29.006 E(ELEC)=51.329 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2367.204 E(kin)=10829.858 temperature=500.375 | | Etotal =-13197.062 grad(E)=35.993 E(BOND)=3476.539 E(ANGL)=3164.659 | | E(DIHE)=2707.049 E(IMPR)=299.729 E(VDW )=370.800 E(ELEC)=-23362.037 | | E(HARM)=0.000 E(CDIH)=27.533 E(NCS )=0.000 E(NOE )=118.666 | | 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 1850 steps ----------------------- | E(kin)+E(total)=715.221 E(kin)=62.293 temperature=2.878 | | Etotal =710.813 grad(E)=0.650 E(BOND)=125.865 E(ANGL)=57.847 | | E(DIHE)=89.334 E(IMPR)=18.372 E(VDW )=157.919 E(ELEC)=418.095 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=15.410 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 937478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2886.971 E(kin)=10892.776 temperature=503.282 | | Etotal =-13779.747 grad(E)=35.419 E(BOND)=3324.678 E(ANGL)=3112.538 | | E(DIHE)=2605.419 E(IMPR)=289.707 E(VDW )=186.118 E(ELEC)=-23448.344 | | E(HARM)=0.000 E(CDIH)=22.767 E(NCS )=0.000 E(NOE )=127.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2887.328 E(kin)=10813.261 temperature=499.608 | | Etotal =-13700.589 grad(E)=35.525 E(BOND)=3409.143 E(ANGL)=3152.434 | | E(DIHE)=2621.251 E(IMPR)=299.451 E(VDW )=204.663 E(ELEC)=-23530.009 | | E(HARM)=0.000 E(CDIH)=28.029 E(NCS )=0.000 E(NOE )=114.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.623 E(kin)=56.709 temperature=2.620 | | Etotal =55.361 grad(E)=0.153 E(BOND)=49.575 E(ANGL)=31.357 | | E(DIHE)=8.965 E(IMPR)=6.119 E(VDW )=72.616 E(ELEC)=69.473 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=11.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2380.891 E(kin)=10829.421 temperature=500.355 | | Etotal =-13210.313 grad(E)=35.981 E(BOND)=3474.765 E(ANGL)=3164.337 | | E(DIHE)=2704.791 E(IMPR)=299.721 E(VDW )=366.428 E(ELEC)=-23366.458 | | E(HARM)=0.000 E(CDIH)=27.546 E(NCS )=0.000 E(NOE )=118.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=710.665 E(kin)=62.209 temperature=2.874 | | Etotal =706.071 grad(E)=0.646 E(BOND)=124.924 E(ANGL)=57.340 | | E(DIHE)=89.226 E(IMPR)=18.156 E(VDW )=158.518 E(ELEC)=413.586 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=15.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 937329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2817.102 E(kin)=10766.546 temperature=497.450 | | Etotal =-13583.648 grad(E)=35.774 E(BOND)=3483.544 E(ANGL)=3122.621 | | E(DIHE)=2633.692 E(IMPR)=298.480 E(VDW )=148.328 E(ELEC)=-23410.673 | | E(HARM)=0.000 E(CDIH)=26.243 E(NCS )=0.000 E(NOE )=114.118 | | 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)=-2840.336 E(kin)=10812.645 temperature=499.580 | | Etotal =-13652.981 grad(E)=35.581 E(BOND)=3411.934 E(ANGL)=3164.197 | | E(DIHE)=2632.132 E(IMPR)=303.143 E(VDW )=81.728 E(ELEC)=-23398.763 | | E(HARM)=0.000 E(CDIH)=30.902 E(NCS )=0.000 E(NOE )=121.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.998 E(kin)=57.532 temperature=2.658 | | Etotal =64.458 grad(E)=0.247 E(BOND)=67.277 E(ANGL)=29.063 | | E(DIHE)=16.450 E(IMPR)=7.970 E(VDW )=45.828 E(ELEC)=56.304 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=9.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2392.672 E(kin)=10828.991 temperature=500.335 | | Etotal =-13221.663 grad(E)=35.970 E(BOND)=3473.154 E(ANGL)=3164.334 | | E(DIHE)=2702.928 E(IMPR)=299.809 E(VDW )=359.128 E(ELEC)=-23367.286 | | E(HARM)=0.000 E(CDIH)=27.632 E(NCS )=0.000 E(NOE )=118.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=705.270 E(kin)=62.150 temperature=2.872 | | Etotal =700.540 grad(E)=0.642 E(BOND)=124.180 E(ANGL)=56.791 | | E(DIHE)=88.859 E(IMPR)=17.976 E(VDW )=162.981 E(ELEC)=408.380 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=15.226 | | 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 936513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2719.154 E(kin)=10767.805 temperature=497.508 | | Etotal =-13486.959 grad(E)=35.724 E(BOND)=3454.326 E(ANGL)=3201.687 | | E(DIHE)=2651.786 E(IMPR)=277.262 E(VDW )=291.743 E(ELEC)=-23506.115 | | E(HARM)=0.000 E(CDIH)=34.887 E(NCS )=0.000 E(NOE )=107.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2775.425 E(kin)=10808.351 temperature=499.381 | | Etotal =-13583.777 grad(E)=35.573 E(BOND)=3409.430 E(ANGL)=3198.992 | | E(DIHE)=2642.459 E(IMPR)=283.922 E(VDW )=187.369 E(ELEC)=-23441.395 | | E(HARM)=0.000 E(CDIH)=26.678 E(NCS )=0.000 E(NOE )=108.769 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.961 E(kin)=45.904 temperature=2.121 | | Etotal =56.651 grad(E)=0.246 E(BOND)=52.235 E(ANGL)=36.833 | | E(DIHE)=12.030 E(IMPR)=4.698 E(VDW )=54.284 E(ELEC)=52.330 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=9.316 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2402.241 E(kin)=10828.475 temperature=500.311 | | Etotal =-13230.716 grad(E)=35.960 E(BOND)=3471.561 E(ANGL)=3165.200 | | E(DIHE)=2701.417 E(IMPR)=299.412 E(VDW )=354.834 E(ELEC)=-23369.139 | | E(HARM)=0.000 E(CDIH)=27.609 E(NCS )=0.000 E(NOE )=118.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=698.970 E(kin)=61.880 temperature=2.859 | | Etotal =694.092 grad(E)=0.639 E(BOND)=123.297 E(ANGL)=56.638 | | E(DIHE)=88.268 E(IMPR)=17.937 E(VDW )=163.375 E(ELEC)=403.494 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=15.185 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7261 SELRPN: 0 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.04480 -0.05039 -0.00508 ang. mom. [amu A/ps] : -6212.54175 313562.01233-166707.24435 kin. ener. [Kcal/mol] : 1.98361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 20785 exclusions, 7575 interactions(1-4) and 13210 GB exclusions NBONDS: found 936431 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)=-739.127 E(kin)=10849.961 temperature=501.304 | | Etotal =-11589.088 grad(E)=35.217 E(BOND)=3382.140 E(ANGL)=3292.982 | | E(DIHE)=4419.643 E(IMPR)=388.167 E(VDW )=291.743 E(ELEC)=-23506.115 | | E(HARM)=0.000 E(CDIH)=34.887 E(NCS )=0.000 E(NOE )=107.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1078.374 E(kin)=10869.939 temperature=502.227 | | Etotal =-11948.313 grad(E)=35.412 E(BOND)=3429.594 E(ANGL)=3202.103 | | E(DIHE)=4157.953 E(IMPR)=337.112 E(VDW )=132.951 E(ELEC)=-23342.525 | | E(HARM)=0.000 E(CDIH)=26.053 E(NCS )=0.000 E(NOE )=108.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-925.930 E(kin)=10865.601 temperature=502.026 | | Etotal =-11791.532 grad(E)=35.852 E(BOND)=3459.215 E(ANGL)=3275.606 | | E(DIHE)=4237.472 E(IMPR)=348.570 E(VDW )=157.188 E(ELEC)=-23407.257 | | E(HARM)=0.000 E(CDIH)=30.919 E(NCS )=0.000 E(NOE )=106.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.946 E(kin)=82.006 temperature=3.789 | | Etotal =155.746 grad(E)=0.467 E(BOND)=50.057 E(ANGL)=57.682 | | E(DIHE)=62.347 E(IMPR)=13.580 E(VDW )=48.490 E(ELEC)=47.697 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1043.287 E(kin)=10825.552 temperature=500.176 | | Etotal =-11868.839 grad(E)=35.772 E(BOND)=3465.198 E(ANGL)=3300.768 | | E(DIHE)=4140.684 E(IMPR)=351.808 E(VDW )=194.982 E(ELEC)=-23500.532 | | E(HARM)=0.000 E(CDIH)=35.409 E(NCS )=0.000 E(NOE )=142.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1107.586 E(kin)=10817.066 temperature=499.784 | | Etotal =-11924.652 grad(E)=35.762 E(BOND)=3447.650 E(ANGL)=3259.108 | | E(DIHE)=4140.631 E(IMPR)=348.550 E(VDW )=159.853 E(ELEC)=-23439.648 | | E(HARM)=0.000 E(CDIH)=31.223 E(NCS )=0.000 E(NOE )=127.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.841 E(kin)=56.008 temperature=2.588 | | Etotal =70.791 grad(E)=0.291 E(BOND)=39.869 E(ANGL)=48.629 | | E(DIHE)=13.446 E(IMPR)=10.771 E(VDW )=39.550 E(ELEC)=52.319 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=17.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1016.758 E(kin)=10841.334 temperature=500.905 | | Etotal =-11858.092 grad(E)=35.807 E(BOND)=3453.433 E(ANGL)=3267.357 | | E(DIHE)=4189.052 E(IMPR)=348.560 E(VDW )=158.520 E(ELEC)=-23423.453 | | E(HARM)=0.000 E(CDIH)=31.071 E(NCS )=0.000 E(NOE )=117.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.639 E(kin)=74.296 temperature=3.433 | | Etotal =138.073 grad(E)=0.392 E(BOND)=45.618 E(ANGL)=53.982 | | E(DIHE)=66.170 E(IMPR)=12.256 E(VDW )=44.266 E(ELEC)=52.616 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=16.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1155.959 E(kin)=10724.632 temperature=495.513 | | Etotal =-11880.591 grad(E)=36.505 E(BOND)=3522.570 E(ANGL)=3256.893 | | E(DIHE)=4136.484 E(IMPR)=326.789 E(VDW )=300.346 E(ELEC)=-23599.255 | | E(HARM)=0.000 E(CDIH)=29.444 E(NCS )=0.000 E(NOE )=146.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1124.285 E(kin)=10837.488 temperature=500.727 | | Etotal =-11961.773 grad(E)=35.756 E(BOND)=3440.288 E(ANGL)=3249.792 | | E(DIHE)=4148.775 E(IMPR)=330.945 E(VDW )=212.624 E(ELEC)=-23495.488 | | E(HARM)=0.000 E(CDIH)=30.450 E(NCS )=0.000 E(NOE )=120.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.274 E(kin)=60.744 temperature=2.807 | | Etotal =64.493 grad(E)=0.331 E(BOND)=48.928 E(ANGL)=41.613 | | E(DIHE)=12.751 E(IMPR)=6.609 E(VDW )=48.988 E(ELEC)=45.568 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=13.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1052.601 E(kin)=10840.052 temperature=500.846 | | Etotal =-11892.652 grad(E)=35.790 E(BOND)=3449.051 E(ANGL)=3261.502 | | E(DIHE)=4175.626 E(IMPR)=342.688 E(VDW )=176.555 E(ELEC)=-23447.464 | | E(HARM)=0.000 E(CDIH)=30.864 E(NCS )=0.000 E(NOE )=118.525 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.785 E(kin)=70.094 temperature=3.239 | | Etotal =128.393 grad(E)=0.373 E(BOND)=47.156 E(ANGL)=50.877 | | E(DIHE)=57.738 E(IMPR)=13.552 E(VDW )=52.505 E(ELEC)=60.753 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=15.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1205.566 E(kin)=10682.520 temperature=493.567 | | Etotal =-11888.086 grad(E)=36.179 E(BOND)=3437.004 E(ANGL)=3326.038 | | E(DIHE)=4086.502 E(IMPR)=355.923 E(VDW )=435.024 E(ELEC)=-23701.180 | | E(HARM)=0.000 E(CDIH)=34.623 E(NCS )=0.000 E(NOE )=137.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1226.480 E(kin)=10824.745 temperature=500.139 | | Etotal =-12051.225 grad(E)=35.724 E(BOND)=3428.737 E(ANGL)=3260.600 | | E(DIHE)=4104.350 E(IMPR)=349.252 E(VDW )=367.667 E(ELEC)=-23728.919 | | E(HARM)=0.000 E(CDIH)=28.438 E(NCS )=0.000 E(NOE )=138.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.649 E(kin)=63.573 temperature=2.937 | | Etotal =73.761 grad(E)=0.320 E(BOND)=45.193 E(ANGL)=45.938 | | E(DIHE)=18.112 E(IMPR)=10.831 E(VDW )=39.221 E(ELEC)=49.017 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=12.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1096.070 E(kin)=10836.225 temperature=500.669 | | Etotal =-11932.295 grad(E)=35.774 E(BOND)=3443.973 E(ANGL)=3261.277 | | E(DIHE)=4157.807 E(IMPR)=344.329 E(VDW )=224.333 E(ELEC)=-23517.828 | | E(HARM)=0.000 E(CDIH)=30.258 E(NCS )=0.000 E(NOE )=123.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.207 E(kin)=68.841 temperature=3.181 | | Etotal =135.788 grad(E)=0.362 E(BOND)=47.495 E(ANGL)=49.690 | | E(DIHE)=59.454 E(IMPR)=13.234 E(VDW )=96.439 E(ELEC)=134.989 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=17.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.01003 0.04073 0.02212 ang. mom. [amu A/ps] : 169671.67325 569071.38810 235936.63138 kin. ener. [Kcal/mol] : 0.97558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-1357.545 E(kin)=10360.098 temperature=478.670 | | Etotal =-11717.643 grad(E)=35.642 E(BOND)=3367.371 E(ANGL)=3423.745 | | E(DIHE)=4086.502 E(IMPR)=498.292 E(VDW )=435.024 E(ELEC)=-23701.180 | | E(HARM)=0.000 E(CDIH)=34.623 E(NCS )=0.000 E(NOE )=137.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2047.555 E(kin)=10335.165 temperature=477.518 | | Etotal =-12382.720 grad(E)=35.140 E(BOND)=3274.617 E(ANGL)=3122.032 | | E(DIHE)=4114.878 E(IMPR)=401.572 E(VDW )=223.179 E(ELEC)=-23698.269 | | E(HARM)=0.000 E(CDIH)=37.263 E(NCS )=0.000 E(NOE )=142.008 | | 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)=-1854.189 E(kin)=10365.433 temperature=478.917 | | Etotal =-12219.622 grad(E)=35.271 E(BOND)=3380.971 E(ANGL)=3179.034 | | E(DIHE)=4113.370 E(IMPR)=427.274 E(VDW )=290.419 E(ELEC)=-23774.408 | | E(HARM)=0.000 E(CDIH)=29.348 E(NCS )=0.000 E(NOE )=134.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.944 E(kin)=91.223 temperature=4.215 | | Etotal =171.899 grad(E)=0.250 E(BOND)=59.665 E(ANGL)=71.191 | | E(DIHE)=10.375 E(IMPR)=28.755 E(VDW )=88.678 E(ELEC)=74.994 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=7.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2034.122 E(kin)=10286.755 temperature=475.282 | | Etotal =-12320.877 grad(E)=35.143 E(BOND)=3380.903 E(ANGL)=3194.270 | | E(DIHE)=4101.312 E(IMPR)=406.756 E(VDW )=225.225 E(ELEC)=-23771.585 | | E(HARM)=0.000 E(CDIH)=16.788 E(NCS )=0.000 E(NOE )=125.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2100.974 E(kin)=10278.851 temperature=474.917 | | Etotal =-12379.825 grad(E)=35.021 E(BOND)=3354.400 E(ANGL)=3098.983 | | E(DIHE)=4111.772 E(IMPR)=398.119 E(VDW )=221.375 E(ELEC)=-23720.756 | | E(HARM)=0.000 E(CDIH)=27.903 E(NCS )=0.000 E(NOE )=128.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.844 E(kin)=57.413 temperature=2.653 | | Etotal =65.833 grad(E)=0.185 E(BOND)=52.817 E(ANGL)=55.656 | | E(DIHE)=10.452 E(IMPR)=9.536 E(VDW )=31.035 E(ELEC)=28.500 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=7.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1977.581 E(kin)=10322.142 temperature=476.917 | | Etotal =-12299.724 grad(E)=35.146 E(BOND)=3367.685 E(ANGL)=3139.008 | | E(DIHE)=4112.571 E(IMPR)=412.697 E(VDW )=255.897 E(ELEC)=-23747.582 | | E(HARM)=0.000 E(CDIH)=28.626 E(NCS )=0.000 E(NOE )=131.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.330 E(kin)=87.653 temperature=4.050 | | Etotal =152.833 grad(E)=0.253 E(BOND)=57.890 E(ANGL)=75.398 | | E(DIHE)=10.444 E(IMPR)=25.911 E(VDW )=74.868 E(ELEC)=62.752 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=8.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 938313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2310.868 E(kin)=10331.763 temperature=477.361 | | Etotal =-12642.630 grad(E)=34.856 E(BOND)=3364.042 E(ANGL)=3110.950 | | E(DIHE)=4087.364 E(IMPR)=405.685 E(VDW )=204.993 E(ELEC)=-23972.042 | | E(HARM)=0.000 E(CDIH)=19.586 E(NCS )=0.000 E(NOE )=136.793 | | 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)=-2171.051 E(kin)=10315.498 temperature=476.610 | | Etotal =-12486.549 grad(E)=34.969 E(BOND)=3369.189 E(ANGL)=3135.160 | | E(DIHE)=4091.150 E(IMPR)=391.562 E(VDW )=247.982 E(ELEC)=-23877.141 | | E(HARM)=0.000 E(CDIH)=23.869 E(NCS )=0.000 E(NOE )=131.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.810 E(kin)=50.981 temperature=2.355 | | Etotal =123.276 grad(E)=0.239 E(BOND)=49.738 E(ANGL)=45.814 | | E(DIHE)=11.665 E(IMPR)=9.868 E(VDW )=34.867 E(ELEC)=79.582 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=7.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2042.071 E(kin)=10319.927 temperature=476.814 | | Etotal =-12361.999 grad(E)=35.087 E(BOND)=3368.187 E(ANGL)=3137.726 | | E(DIHE)=4105.431 E(IMPR)=405.652 E(VDW )=253.259 E(ELEC)=-23790.768 | | E(HARM)=0.000 E(CDIH)=27.040 E(NCS )=0.000 E(NOE )=131.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.579 E(kin)=77.448 temperature=3.578 | | Etotal =168.505 grad(E)=0.262 E(BOND)=55.311 E(ANGL)=67.029 | | E(DIHE)=14.834 E(IMPR)=24.069 E(VDW )=64.467 E(ELEC)=92.014 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=7.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 939098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2129.801 E(kin)=10165.224 temperature=469.667 | | Etotal =-12295.025 grad(E)=35.331 E(BOND)=3462.756 E(ANGL)=3166.180 | | E(DIHE)=4088.308 E(IMPR)=382.440 E(VDW )=230.889 E(ELEC)=-23786.905 | | E(HARM)=0.000 E(CDIH)=28.739 E(NCS )=0.000 E(NOE )=132.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2272.092 E(kin)=10254.871 temperature=473.809 | | Etotal =-12526.963 grad(E)=34.874 E(BOND)=3348.955 E(ANGL)=3116.114 | | E(DIHE)=4108.897 E(IMPR)=386.597 E(VDW )=211.953 E(ELEC)=-23849.878 | | E(HARM)=0.000 E(CDIH)=26.069 E(NCS )=0.000 E(NOE )=124.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.455 E(kin)=65.245 temperature=3.015 | | Etotal =119.832 grad(E)=0.245 E(BOND)=45.208 E(ANGL)=55.654 | | E(DIHE)=10.281 E(IMPR)=10.587 E(VDW )=27.677 E(ELEC)=62.680 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=13.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2099.577 E(kin)=10303.663 temperature=476.063 | | Etotal =-12403.240 grad(E)=35.034 E(BOND)=3363.379 E(ANGL)=3132.323 | | E(DIHE)=4106.297 E(IMPR)=400.888 E(VDW )=242.932 E(ELEC)=-23805.546 | | E(HARM)=0.000 E(CDIH)=26.798 E(NCS )=0.000 E(NOE )=129.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.928 E(kin)=79.727 temperature=3.684 | | Etotal =173.170 grad(E)=0.274 E(BOND)=53.617 E(ANGL)=65.050 | | E(DIHE)=13.918 E(IMPR)=23.034 E(VDW )=60.236 E(ELEC)=89.371 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=9.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.02005 -0.02180 -0.02682 ang. mom. [amu A/ps] : 93433.15527-285046.80227 -61691.54822 kin. ener. [Kcal/mol] : 0.69241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-2529.940 E(kin)=9594.162 temperature=443.282 | | Etotal =-12124.102 grad(E)=34.859 E(BOND)=3389.924 E(ANGL)=3256.959 | | E(DIHE)=4088.308 E(IMPR)=535.416 E(VDW )=230.889 E(ELEC)=-23786.905 | | E(HARM)=0.000 E(CDIH)=28.739 E(NCS )=0.000 E(NOE )=132.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 939761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3187.829 E(kin)=9736.339 temperature=449.851 | | Etotal =-12924.168 grad(E)=33.961 E(BOND)=3248.540 E(ANGL)=2979.859 | | E(DIHE)=4072.145 E(IMPR)=439.917 E(VDW )=208.772 E(ELEC)=-24023.111 | | E(HARM)=0.000 E(CDIH)=25.155 E(NCS )=0.000 E(NOE )=124.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2946.419 E(kin)=9821.996 temperature=453.808 | | Etotal =-12768.415 grad(E)=34.057 E(BOND)=3248.570 E(ANGL)=3028.120 | | E(DIHE)=4091.723 E(IMPR)=463.702 E(VDW )=190.593 E(ELEC)=-23943.755 | | E(HARM)=0.000 E(CDIH)=22.360 E(NCS )=0.000 E(NOE )=130.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.473 E(kin)=74.777 temperature=3.455 | | Etotal =185.616 grad(E)=0.198 E(BOND)=49.671 E(ANGL)=65.970 | | E(DIHE)=15.840 E(IMPR)=29.946 E(VDW )=23.963 E(ELEC)=64.227 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=8.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3178.624 E(kin)=9750.548 temperature=450.507 | | Etotal =-12929.173 grad(E)=33.817 E(BOND)=3230.323 E(ANGL)=2955.186 | | E(DIHE)=4095.561 E(IMPR)=451.480 E(VDW )=211.116 E(ELEC)=-24024.009 | | E(HARM)=0.000 E(CDIH)=23.587 E(NCS )=0.000 E(NOE )=127.584 | | 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)=-3191.064 E(kin)=9738.676 temperature=449.959 | | Etotal =-12929.740 grad(E)=33.829 E(BOND)=3219.075 E(ANGL)=2963.821 | | E(DIHE)=4083.811 E(IMPR)=453.673 E(VDW )=216.405 E(ELEC)=-24008.916 | | E(HARM)=0.000 E(CDIH)=22.952 E(NCS )=0.000 E(NOE )=119.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.956 E(kin)=49.806 temperature=2.301 | | Etotal =51.242 grad(E)=0.147 E(BOND)=34.507 E(ANGL)=40.552 | | E(DIHE)=7.182 E(IMPR)=8.607 E(VDW )=24.744 E(ELEC)=35.573 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=10.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3068.742 E(kin)=9780.336 temperature=451.883 | | Etotal =-12849.078 grad(E)=33.943 E(BOND)=3233.823 E(ANGL)=2995.971 | | E(DIHE)=4087.767 E(IMPR)=458.688 E(VDW )=203.499 E(ELEC)=-23976.335 | | E(HARM)=0.000 E(CDIH)=22.656 E(NCS )=0.000 E(NOE )=124.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.389 E(kin)=75.972 temperature=3.510 | | Etotal =158.259 grad(E)=0.208 E(BOND)=45.238 E(ANGL)=63.497 | | E(DIHE)=12.918 E(IMPR)=22.596 E(VDW )=27.565 E(ELEC)=61.292 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=10.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3345.023 E(kin)=9766.462 temperature=451.242 | | Etotal =-13111.485 grad(E)=33.479 E(BOND)=3170.411 E(ANGL)=2925.527 | | E(DIHE)=4084.031 E(IMPR)=430.752 E(VDW )=207.407 E(ELEC)=-24079.423 | | E(HARM)=0.000 E(CDIH)=32.646 E(NCS )=0.000 E(NOE )=117.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3243.188 E(kin)=9759.759 temperature=450.933 | | Etotal =-13002.946 grad(E)=33.811 E(BOND)=3212.923 E(ANGL)=2906.664 | | E(DIHE)=4092.329 E(IMPR)=440.324 E(VDW )=239.135 E(ELEC)=-24055.529 | | E(HARM)=0.000 E(CDIH)=24.484 E(NCS )=0.000 E(NOE )=136.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.054 E(kin)=50.620 temperature=2.339 | | Etotal =73.672 grad(E)=0.203 E(BOND)=43.119 E(ANGL)=31.140 | | E(DIHE)=5.981 E(IMPR)=9.353 E(VDW )=20.400 E(ELEC)=20.644 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=16.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3126.890 E(kin)=9773.477 temperature=451.567 | | Etotal =-12900.367 grad(E)=33.899 E(BOND)=3226.856 E(ANGL)=2966.202 | | E(DIHE)=4089.288 E(IMPR)=452.566 E(VDW )=215.378 E(ELEC)=-24002.733 | | E(HARM)=0.000 E(CDIH)=23.266 E(NCS )=0.000 E(NOE )=128.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.039 E(kin)=69.253 temperature=3.200 | | Etotal =154.168 grad(E)=0.215 E(BOND)=45.619 E(ANGL)=69.163 | | E(DIHE)=11.305 E(IMPR)=21.083 E(VDW )=30.454 E(ELEC)=63.563 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=14.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3353.690 E(kin)=9773.333 temperature=451.560 | | Etotal =-13127.024 grad(E)=33.635 E(BOND)=3235.072 E(ANGL)=2953.717 | | E(DIHE)=4089.586 E(IMPR)=437.362 E(VDW )=260.540 E(ELEC)=-24251.993 | | E(HARM)=0.000 E(CDIH)=21.700 E(NCS )=0.000 E(NOE )=126.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3305.312 E(kin)=9741.861 temperature=450.106 | | Etotal =-13047.172 grad(E)=33.768 E(BOND)=3203.967 E(ANGL)=2930.587 | | E(DIHE)=4092.894 E(IMPR)=444.042 E(VDW )=294.152 E(ELEC)=-24160.560 | | E(HARM)=0.000 E(CDIH)=23.066 E(NCS )=0.000 E(NOE )=124.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.968 E(kin)=57.313 temperature=2.648 | | Etotal =60.886 grad(E)=0.129 E(BOND)=44.705 E(ANGL)=36.700 | | E(DIHE)=11.274 E(IMPR)=8.871 E(VDW )=20.177 E(ELEC)=47.107 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=7.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3171.496 E(kin)=9765.573 temperature=451.201 | | Etotal =-12937.069 grad(E)=33.866 E(BOND)=3221.134 E(ANGL)=2957.298 | | E(DIHE)=4090.189 E(IMPR)=450.435 E(VDW )=235.071 E(ELEC)=-24042.190 | | E(HARM)=0.000 E(CDIH)=23.216 E(NCS )=0.000 E(NOE )=127.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.796 E(kin)=67.865 temperature=3.136 | | Etotal =150.975 grad(E)=0.206 E(BOND)=46.462 E(ANGL)=64.515 | | E(DIHE)=11.405 E(IMPR)=19.148 E(VDW )=44.282 E(ELEC)=90.859 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=12.853 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.02638 0.00055 -0.00631 ang. mom. [amu A/ps] : -95432.48373 159468.44492-436126.51266 kin. ener. [Kcal/mol] : 0.31930 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-3717.517 E(kin)=9218.495 temperature=425.925 | | Etotal =-12936.012 grad(E)=33.263 E(BOND)=3166.958 E(ANGL)=3037.898 | | E(DIHE)=4089.586 E(IMPR)=612.306 E(VDW )=260.540 E(ELEC)=-24251.993 | | E(HARM)=0.000 E(CDIH)=21.700 E(NCS )=0.000 E(NOE )=126.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4396.955 E(kin)=9212.598 temperature=425.652 | | Etotal =-13609.553 grad(E)=32.417 E(BOND)=3041.970 E(ANGL)=2859.877 | | E(DIHE)=4114.757 E(IMPR)=448.887 E(VDW )=224.591 E(ELEC)=-24446.438 | | E(HARM)=0.000 E(CDIH)=21.848 E(NCS )=0.000 E(NOE )=124.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4139.183 E(kin)=9280.843 temperature=428.805 | | Etotal =-13420.026 grad(E)=32.732 E(BOND)=3068.747 E(ANGL)=2823.809 | | E(DIHE)=4109.812 E(IMPR)=498.949 E(VDW )=226.594 E(ELEC)=-24292.744 | | E(HARM)=0.000 E(CDIH)=19.871 E(NCS )=0.000 E(NOE )=124.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=210.335 E(kin)=68.455 temperature=3.163 | | Etotal =181.519 grad(E)=0.274 E(BOND)=60.523 E(ANGL)=54.971 | | E(DIHE)=7.274 E(IMPR)=40.590 E(VDW )=42.313 E(ELEC)=59.293 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=5.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 945423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4508.202 E(kin)=9055.608 temperature=418.399 | | Etotal =-13563.810 grad(E)=32.862 E(BOND)=3150.507 E(ANGL)=2857.381 | | E(DIHE)=4113.343 E(IMPR)=454.518 E(VDW )=340.606 E(ELEC)=-24632.666 | | E(HARM)=0.000 E(CDIH)=21.154 E(NCS )=0.000 E(NOE )=131.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4498.853 E(kin)=9210.184 temperature=425.541 | | Etotal =-13709.037 grad(E)=32.404 E(BOND)=3030.651 E(ANGL)=2778.560 | | E(DIHE)=4100.219 E(IMPR)=459.654 E(VDW )=289.173 E(ELEC)=-24524.249 | | E(HARM)=0.000 E(CDIH)=20.852 E(NCS )=0.000 E(NOE )=136.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.914 E(kin)=64.919 temperature=2.999 | | Etotal =62.446 grad(E)=0.198 E(BOND)=49.264 E(ANGL)=33.550 | | E(DIHE)=10.298 E(IMPR)=10.127 E(VDW )=26.180 E(ELEC)=49.498 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=15.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4319.018 E(kin)=9245.514 temperature=427.173 | | Etotal =-13564.532 grad(E)=32.568 E(BOND)=3049.699 E(ANGL)=2801.184 | | E(DIHE)=4105.015 E(IMPR)=479.302 E(VDW )=257.883 E(ELEC)=-24408.496 | | E(HARM)=0.000 E(CDIH)=20.362 E(NCS )=0.000 E(NOE )=130.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=235.243 E(kin)=75.488 temperature=3.488 | | Etotal =198.258 grad(E)=0.290 E(BOND)=58.377 E(ANGL)=50.849 | | E(DIHE)=10.124 E(IMPR)=35.511 E(VDW )=47.084 E(ELEC)=127.990 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=12.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4593.069 E(kin)=9272.352 temperature=428.413 | | Etotal =-13865.421 grad(E)=32.364 E(BOND)=3083.733 E(ANGL)=2764.503 | | E(DIHE)=4113.257 E(IMPR)=447.770 E(VDW )=436.105 E(ELEC)=-24846.162 | | E(HARM)=0.000 E(CDIH)=17.208 E(NCS )=0.000 E(NOE )=118.166 | | 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)=-4559.558 E(kin)=9213.700 temperature=425.703 | | Etotal =-13773.258 grad(E)=32.347 E(BOND)=3031.074 E(ANGL)=2781.855 | | E(DIHE)=4100.210 E(IMPR)=453.246 E(VDW )=402.193 E(ELEC)=-24687.973 | | E(HARM)=0.000 E(CDIH)=23.218 E(NCS )=0.000 E(NOE )=122.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.461 E(kin)=55.361 temperature=2.558 | | Etotal =64.531 grad(E)=0.181 E(BOND)=44.904 E(ANGL)=42.615 | | E(DIHE)=12.918 E(IMPR)=10.303 E(VDW )=39.611 E(ELEC)=71.509 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=11.367 | | 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)=-4399.198 E(kin)=9234.909 temperature=426.683 | | Etotal =-13634.107 grad(E)=32.494 E(BOND)=3043.491 E(ANGL)=2794.741 | | E(DIHE)=4103.414 E(IMPR)=470.616 E(VDW )=305.986 E(ELEC)=-24501.655 | | E(HARM)=0.000 E(CDIH)=21.314 E(NCS )=0.000 E(NOE )=127.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.521 E(kin)=71.032 temperature=3.282 | | Etotal =193.064 grad(E)=0.279 E(BOND)=54.965 E(ANGL)=49.113 | | E(DIHE)=11.361 E(IMPR)=32.046 E(VDW )=81.418 E(ELEC)=173.155 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=12.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4643.873 E(kin)=9243.126 temperature=427.063 | | Etotal =-13887.000 grad(E)=32.249 E(BOND)=3021.062 E(ANGL)=2781.802 | | E(DIHE)=4095.659 E(IMPR)=445.372 E(VDW )=363.416 E(ELEC)=-24734.804 | | E(HARM)=0.000 E(CDIH)=31.167 E(NCS )=0.000 E(NOE )=109.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4652.309 E(kin)=9203.429 temperature=425.229 | | Etotal =-13855.738 grad(E)=32.275 E(BOND)=3027.279 E(ANGL)=2780.992 | | E(DIHE)=4116.196 E(IMPR)=452.068 E(VDW )=442.322 E(ELEC)=-24818.478 | | E(HARM)=0.000 E(CDIH)=19.651 E(NCS )=0.000 E(NOE )=124.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.095 E(kin)=49.042 temperature=2.266 | | Etotal =50.778 grad(E)=0.172 E(BOND)=48.277 E(ANGL)=32.508 | | E(DIHE)=12.218 E(IMPR)=10.134 E(VDW )=45.073 E(ELEC)=54.462 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=10.124 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4462.476 E(kin)=9227.039 temperature=426.319 | | Etotal =-13689.515 grad(E)=32.439 E(BOND)=3039.438 E(ANGL)=2791.304 | | E(DIHE)=4106.609 E(IMPR)=465.979 E(VDW )=340.070 E(ELEC)=-24580.861 | | E(HARM)=0.000 E(CDIH)=20.898 E(NCS )=0.000 E(NOE )=127.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.644 E(kin)=67.611 temperature=3.124 | | Etotal =194.448 grad(E)=0.273 E(BOND)=53.831 E(ANGL)=45.921 | | E(DIHE)=12.836 E(IMPR)=29.332 E(VDW )=94.682 E(ELEC)=205.059 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=12.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.04820 0.03380 -0.02000 ang. mom. [amu A/ps] :-158872.57981 163139.90313 -21715.58476 kin. ener. [Kcal/mol] : 1.67688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-5045.988 E(kin)=8641.418 temperature=399.262 | | Etotal =-13687.406 grad(E)=31.982 E(BOND)=2959.766 E(ANGL)=2864.542 | | E(DIHE)=4095.659 E(IMPR)=623.521 E(VDW )=363.416 E(ELEC)=-24734.804 | | E(HARM)=0.000 E(CDIH)=31.167 E(NCS )=0.000 E(NOE )=109.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 950862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5610.587 E(kin)=8665.137 temperature=400.358 | | Etotal =-14275.724 grad(E)=31.456 E(BOND)=2927.676 E(ANGL)=2613.654 | | E(DIHE)=4120.624 E(IMPR)=484.176 E(VDW )=324.645 E(ELEC)=-24886.583 | | E(HARM)=0.000 E(CDIH)=15.519 E(NCS )=0.000 E(NOE )=124.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5384.572 E(kin)=8726.926 temperature=403.212 | | Etotal =-14111.497 grad(E)=31.701 E(BOND)=2927.444 E(ANGL)=2688.297 | | E(DIHE)=4109.254 E(IMPR)=490.445 E(VDW )=387.662 E(ELEC)=-24858.471 | | E(HARM)=0.000 E(CDIH)=20.421 E(NCS )=0.000 E(NOE )=123.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.264 E(kin)=62.045 temperature=2.867 | | Etotal =133.627 grad(E)=0.263 E(BOND)=46.438 E(ANGL)=50.445 | | E(DIHE)=14.966 E(IMPR)=37.744 E(VDW )=26.235 E(ELEC)=59.511 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=10.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 951714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5726.461 E(kin)=8636.579 temperature=399.038 | | Etotal =-14363.040 grad(E)=31.676 E(BOND)=2906.961 E(ANGL)=2592.985 | | E(DIHE)=4165.413 E(IMPR)=481.772 E(VDW )=341.111 E(ELEC)=-25013.441 | | E(HARM)=0.000 E(CDIH)=24.044 E(NCS )=0.000 E(NOE )=138.115 | | 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)=-5675.205 E(kin)=8672.651 temperature=400.705 | | Etotal =-14347.856 grad(E)=31.436 E(BOND)=2887.611 E(ANGL)=2616.653 | | E(DIHE)=4136.105 E(IMPR)=467.105 E(VDW )=336.361 E(ELEC)=-24933.191 | | E(HARM)=0.000 E(CDIH)=20.077 E(NCS )=0.000 E(NOE )=121.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.094 E(kin)=52.001 temperature=2.403 | | Etotal =63.609 grad(E)=0.290 E(BOND)=31.672 E(ANGL)=42.605 | | E(DIHE)=11.254 E(IMPR)=18.216 E(VDW )=32.497 E(ELEC)=52.361 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5529.888 E(kin)=8699.788 temperature=401.959 | | Etotal =-14229.677 grad(E)=31.568 E(BOND)=2907.528 E(ANGL)=2652.475 | | E(DIHE)=4122.680 E(IMPR)=478.775 E(VDW )=362.011 E(ELEC)=-24895.831 | | E(HARM)=0.000 E(CDIH)=20.249 E(NCS )=0.000 E(NOE )=122.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.853 E(kin)=63.350 temperature=2.927 | | Etotal =157.853 grad(E)=0.307 E(BOND)=44.457 E(ANGL)=58.849 | | E(DIHE)=18.857 E(IMPR)=31.850 E(VDW )=39.117 E(ELEC)=67.360 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=8.863 | | 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 953717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5854.105 E(kin)=8668.485 temperature=400.512 | | Etotal =-14522.590 grad(E)=31.384 E(BOND)=2881.305 E(ANGL)=2646.363 | | E(DIHE)=4130.086 E(IMPR)=465.047 E(VDW )=447.705 E(ELEC)=-25237.475 | | E(HARM)=0.000 E(CDIH)=24.562 E(NCS )=0.000 E(NOE )=119.818 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5791.696 E(kin)=8673.429 temperature=400.741 | | Etotal =-14465.125 grad(E)=31.280 E(BOND)=2871.254 E(ANGL)=2636.343 | | E(DIHE)=4139.902 E(IMPR)=479.073 E(VDW )=434.947 E(ELEC)=-25173.290 | | E(HARM)=0.000 E(CDIH)=19.659 E(NCS )=0.000 E(NOE )=126.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.305 E(kin)=47.354 temperature=2.188 | | Etotal =70.863 grad(E)=0.207 E(BOND)=30.898 E(ANGL)=35.310 | | E(DIHE)=13.536 E(IMPR)=11.193 E(VDW )=49.012 E(ELEC)=77.206 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=13.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5617.157 E(kin)=8691.002 temperature=401.553 | | Etotal =-14308.159 grad(E)=31.472 E(BOND)=2895.436 E(ANGL)=2647.098 | | E(DIHE)=4128.421 E(IMPR)=478.874 E(VDW )=386.323 E(ELEC)=-24988.318 | | E(HARM)=0.000 E(CDIH)=20.052 E(NCS )=0.000 E(NOE )=123.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.565 E(kin)=59.811 temperature=2.763 | | Etotal =174.942 grad(E)=0.309 E(BOND)=43.912 E(ANGL)=52.747 | | E(DIHE)=19.080 E(IMPR)=26.796 E(VDW )=54.799 E(ELEC)=148.726 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=10.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5947.923 E(kin)=8593.224 temperature=397.035 | | Etotal =-14541.147 grad(E)=31.518 E(BOND)=2886.062 E(ANGL)=2655.464 | | E(DIHE)=4119.605 E(IMPR)=490.567 E(VDW )=546.635 E(ELEC)=-25383.593 | | E(HARM)=0.000 E(CDIH)=19.133 E(NCS )=0.000 E(NOE )=124.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5915.955 E(kin)=8668.075 temperature=400.493 | | Etotal =-14584.030 grad(E)=31.209 E(BOND)=2870.903 E(ANGL)=2620.532 | | E(DIHE)=4129.284 E(IMPR)=468.272 E(VDW )=510.850 E(ELEC)=-25327.737 | | E(HARM)=0.000 E(CDIH)=18.510 E(NCS )=0.000 E(NOE )=125.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.909 E(kin)=42.975 temperature=1.986 | | Etotal =48.768 grad(E)=0.202 E(BOND)=27.300 E(ANGL)=46.510 | | E(DIHE)=7.094 E(IMPR)=8.398 E(VDW )=24.486 E(ELEC)=43.983 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5691.857 E(kin)=8685.270 temperature=401.288 | | Etotal =-14377.127 grad(E)=31.406 E(BOND)=2889.303 E(ANGL)=2640.456 | | E(DIHE)=4128.637 E(IMPR)=476.224 E(VDW )=417.455 E(ELEC)=-25073.173 | | E(HARM)=0.000 E(CDIH)=19.667 E(NCS )=0.000 E(NOE )=124.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.101 E(kin)=56.950 temperature=2.631 | | Etotal =194.468 grad(E)=0.308 E(BOND)=41.778 E(ANGL)=52.534 | | E(DIHE)=16.904 E(IMPR)=24.026 E(VDW )=72.867 E(ELEC)=196.658 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=9.880 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.01191 -0.00827 -0.00477 ang. mom. [amu A/ps] : 16010.73329-157557.55734-102978.65234 kin. ener. [Kcal/mol] : 0.10108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-6227.989 E(kin)=8098.354 temperature=374.170 | | Etotal =-14326.343 grad(E)=31.321 E(BOND)=2827.884 E(ANGL)=2732.218 | | E(DIHE)=4119.605 E(IMPR)=686.794 E(VDW )=546.635 E(ELEC)=-25383.593 | | E(HARM)=0.000 E(CDIH)=19.133 E(NCS )=0.000 E(NOE )=124.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6894.771 E(kin)=8159.023 temperature=376.974 | | Etotal =-15053.794 grad(E)=30.270 E(BOND)=2762.376 E(ANGL)=2531.400 | | E(DIHE)=4132.352 E(IMPR)=501.900 E(VDW )=501.523 E(ELEC)=-25602.831 | | E(HARM)=0.000 E(CDIH)=22.087 E(NCS )=0.000 E(NOE )=97.399 | | 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)=-6635.350 E(kin)=8198.670 temperature=378.805 | | Etotal =-14834.019 grad(E)=30.607 E(BOND)=2779.534 E(ANGL)=2552.159 | | E(DIHE)=4134.495 E(IMPR)=518.051 E(VDW )=473.690 E(ELEC)=-25423.785 | | E(HARM)=0.000 E(CDIH)=16.642 E(NCS )=0.000 E(NOE )=115.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=216.342 E(kin)=62.083 temperature=2.868 | | Etotal =190.841 grad(E)=0.303 E(BOND)=52.129 E(ANGL)=46.284 | | E(DIHE)=8.372 E(IMPR)=49.247 E(VDW )=42.648 E(ELEC)=67.178 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=7.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7064.070 E(kin)=8195.115 temperature=378.641 | | Etotal =-15259.186 grad(E)=30.140 E(BOND)=2826.400 E(ANGL)=2447.600 | | E(DIHE)=4127.126 E(IMPR)=498.710 E(VDW )=584.418 E(ELEC)=-25896.597 | | E(HARM)=0.000 E(CDIH)=19.258 E(NCS )=0.000 E(NOE )=133.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6972.296 E(kin)=8138.613 temperature=376.031 | | Etotal =-15110.909 grad(E)=30.280 E(BOND)=2745.463 E(ANGL)=2479.132 | | E(DIHE)=4138.026 E(IMPR)=491.201 E(VDW )=567.718 E(ELEC)=-25671.780 | | E(HARM)=0.000 E(CDIH)=18.242 E(NCS )=0.000 E(NOE )=121.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.104 E(kin)=39.462 temperature=1.823 | | Etotal =66.344 grad(E)=0.110 E(BOND)=52.785 E(ANGL)=33.501 | | E(DIHE)=13.051 E(IMPR)=10.399 E(VDW )=50.383 E(ELEC)=118.299 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=9.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6803.823 E(kin)=8168.641 temperature=377.418 | | Etotal =-14972.464 grad(E)=30.444 E(BOND)=2762.498 E(ANGL)=2515.646 | | E(DIHE)=4136.261 E(IMPR)=504.626 E(VDW )=520.704 E(ELEC)=-25547.783 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=118.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.197 E(kin)=60.062 temperature=2.775 | | Etotal =198.942 grad(E)=0.281 E(BOND)=55.155 E(ANGL)=54.457 | | E(DIHE)=11.106 E(IMPR)=38.039 E(VDW )=66.249 E(ELEC)=156.937 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=8.842 | | 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 961231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7064.667 E(kin)=8120.562 temperature=375.197 | | Etotal =-15185.229 grad(E)=30.361 E(BOND)=2737.601 E(ANGL)=2512.206 | | E(DIHE)=4119.336 E(IMPR)=496.042 E(VDW )=625.148 E(ELEC)=-25824.871 | | E(HARM)=0.000 E(CDIH)=16.260 E(NCS )=0.000 E(NOE )=133.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7105.495 E(kin)=8114.766 temperature=374.929 | | Etotal =-15220.262 grad(E)=30.177 E(BOND)=2726.187 E(ANGL)=2458.843 | | E(DIHE)=4137.128 E(IMPR)=485.360 E(VDW )=589.856 E(ELEC)=-25760.032 | | E(HARM)=0.000 E(CDIH)=17.040 E(NCS )=0.000 E(NOE )=125.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.036 E(kin)=34.685 temperature=1.603 | | Etotal =37.486 grad(E)=0.112 E(BOND)=42.753 E(ANGL)=34.358 | | E(DIHE)=9.724 E(IMPR)=7.522 E(VDW )=22.172 E(ELEC)=39.246 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=10.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6904.380 E(kin)=8150.683 temperature=376.588 | | Etotal =-15055.063 grad(E)=30.355 E(BOND)=2750.394 E(ANGL)=2496.712 | | E(DIHE)=4136.550 E(IMPR)=498.204 E(VDW )=543.755 E(ELEC)=-25618.532 | | E(HARM)=0.000 E(CDIH)=17.308 E(NCS )=0.000 E(NOE )=120.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=235.948 E(kin)=58.745 temperature=2.714 | | Etotal =201.243 grad(E)=0.269 E(BOND)=54.132 E(ANGL)=55.565 | | E(DIHE)=10.673 E(IMPR)=32.649 E(VDW )=64.440 E(ELEC)=164.146 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=10.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7260.035 E(kin)=8113.003 temperature=374.847 | | Etotal =-15373.038 grad(E)=29.953 E(BOND)=2696.358 E(ANGL)=2446.532 | | E(DIHE)=4127.990 E(IMPR)=490.031 E(VDW )=505.864 E(ELEC)=-25781.967 | | E(HARM)=0.000 E(CDIH)=16.264 E(NCS )=0.000 E(NOE )=125.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7186.504 E(kin)=8139.079 temperature=376.052 | | Etotal =-15325.583 grad(E)=30.161 E(BOND)=2724.199 E(ANGL)=2474.350 | | E(DIHE)=4129.241 E(IMPR)=484.661 E(VDW )=521.680 E(ELEC)=-25793.091 | | E(HARM)=0.000 E(CDIH)=18.234 E(NCS )=0.000 E(NOE )=115.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.457 E(kin)=36.436 temperature=1.683 | | Etotal =65.199 grad(E)=0.143 E(BOND)=37.601 E(ANGL)=32.100 | | E(DIHE)=11.180 E(IMPR)=14.766 E(VDW )=65.160 E(ELEC)=68.975 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=7.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6974.911 E(kin)=8147.782 temperature=376.454 | | Etotal =-15122.693 grad(E)=30.306 E(BOND)=2743.846 E(ANGL)=2491.121 | | E(DIHE)=4134.723 E(IMPR)=494.818 E(VDW )=538.236 E(ELEC)=-25662.172 | | E(HARM)=0.000 E(CDIH)=17.539 E(NCS )=0.000 E(NOE )=119.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.378 E(kin)=54.271 temperature=2.508 | | Etotal =212.505 grad(E)=0.258 E(BOND)=51.767 E(ANGL)=51.643 | | E(DIHE)=11.256 E(IMPR)=29.806 E(VDW )=65.324 E(ELEC)=164.653 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=9.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.00953 0.02279 -0.00332 ang. mom. [amu A/ps] : -21850.98662 131608.36365 258742.91808 kin. ener. [Kcal/mol] : 0.26954 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-7668.760 E(kin)=7487.241 temperature=345.935 | | Etotal =-15156.001 grad(E)=29.871 E(BOND)=2642.532 E(ANGL)=2521.381 | | E(DIHE)=4127.990 E(IMPR)=686.044 E(VDW )=505.864 E(ELEC)=-25781.967 | | E(HARM)=0.000 E(CDIH)=16.264 E(NCS )=0.000 E(NOE )=125.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8148.899 E(kin)=7587.331 temperature=350.559 | | Etotal =-15736.230 grad(E)=29.048 E(BOND)=2588.087 E(ANGL)=2301.582 | | E(DIHE)=4114.695 E(IMPR)=512.671 E(VDW )=654.818 E(ELEC)=-26046.858 | | E(HARM)=0.000 E(CDIH)=15.890 E(NCS )=0.000 E(NOE )=122.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7950.279 E(kin)=7636.141 temperature=352.815 | | Etotal =-15586.419 grad(E)=29.320 E(BOND)=2626.772 E(ANGL)=2360.034 | | E(DIHE)=4131.543 E(IMPR)=510.411 E(VDW )=561.438 E(ELEC)=-25911.159 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=119.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.883 E(kin)=62.080 temperature=2.868 | | Etotal =143.047 grad(E)=0.385 E(BOND)=33.539 E(ANGL)=57.139 | | E(DIHE)=15.495 E(IMPR)=46.826 E(VDW )=73.027 E(ELEC)=103.824 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8258.846 E(kin)=7628.540 temperature=352.463 | | Etotal =-15887.386 grad(E)=28.706 E(BOND)=2612.931 E(ANGL)=2244.097 | | E(DIHE)=4102.368 E(IMPR)=513.459 E(VDW )=554.010 E(ELEC)=-26057.796 | | E(HARM)=0.000 E(CDIH)=13.315 E(NCS )=0.000 E(NOE )=130.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8188.910 E(kin)=7588.625 temperature=350.619 | | Etotal =-15777.535 grad(E)=29.072 E(BOND)=2603.296 E(ANGL)=2320.642 | | E(DIHE)=4110.078 E(IMPR)=508.079 E(VDW )=587.902 E(ELEC)=-26053.559 | | E(HARM)=0.000 E(CDIH)=14.682 E(NCS )=0.000 E(NOE )=131.345 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.448 E(kin)=42.148 temperature=1.947 | | Etotal =57.134 grad(E)=0.286 E(BOND)=40.826 E(ANGL)=41.196 | | E(DIHE)=5.366 E(IMPR)=10.424 E(VDW )=71.234 E(ELEC)=52.143 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=7.989 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8069.594 E(kin)=7612.383 temperature=351.717 | | Etotal =-15681.977 grad(E)=29.196 E(BOND)=2615.034 E(ANGL)=2340.338 | | E(DIHE)=4120.811 E(IMPR)=509.245 E(VDW )=574.670 E(ELEC)=-25982.359 | | E(HARM)=0.000 E(CDIH)=15.020 E(NCS )=0.000 E(NOE )=125.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.534 E(kin)=58.135 temperature=2.686 | | Etotal =144.896 grad(E)=0.361 E(BOND)=39.161 E(ANGL)=53.562 | | E(DIHE)=15.800 E(IMPR)=33.942 E(VDW )=73.340 E(ELEC)=108.714 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=9.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 964488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8412.860 E(kin)=7648.445 temperature=353.383 | | Etotal =-16061.305 grad(E)=28.304 E(BOND)=2520.052 E(ANGL)=2276.159 | | E(DIHE)=4099.536 E(IMPR)=487.637 E(VDW )=543.512 E(ELEC)=-26116.232 | | E(HARM)=0.000 E(CDIH)=17.350 E(NCS )=0.000 E(NOE )=110.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8308.182 E(kin)=7593.908 temperature=350.863 | | Etotal =-15902.090 grad(E)=28.963 E(BOND)=2587.438 E(ANGL)=2300.070 | | E(DIHE)=4110.963 E(IMPR)=475.690 E(VDW )=566.767 E(ELEC)=-26077.773 | | E(HARM)=0.000 E(CDIH)=14.702 E(NCS )=0.000 E(NOE )=120.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.865 E(kin)=48.009 temperature=2.218 | | Etotal =76.779 grad(E)=0.285 E(BOND)=30.330 E(ANGL)=35.070 | | E(DIHE)=12.429 E(IMPR)=13.396 E(VDW )=50.134 E(ELEC)=32.877 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=7.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8149.123 E(kin)=7606.225 temperature=351.432 | | Etotal =-15755.348 grad(E)=29.118 E(BOND)=2605.836 E(ANGL)=2326.915 | | E(DIHE)=4117.528 E(IMPR)=498.060 E(VDW )=572.035 E(ELEC)=-26014.164 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=123.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.615 E(kin)=55.653 temperature=2.571 | | Etotal =163.487 grad(E)=0.355 E(BOND)=38.708 E(ANGL)=51.797 | | E(DIHE)=15.475 E(IMPR)=32.834 E(VDW )=66.615 E(ELEC)=101.304 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=9.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8488.239 E(kin)=7559.451 temperature=349.271 | | Etotal =-16047.690 grad(E)=28.771 E(BOND)=2592.543 E(ANGL)=2292.971 | | E(DIHE)=4086.791 E(IMPR)=497.053 E(VDW )=674.934 E(ELEC)=-26333.663 | | E(HARM)=0.000 E(CDIH)=14.987 E(NCS )=0.000 E(NOE )=126.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8423.276 E(kin)=7584.414 temperature=350.425 | | Etotal =-16007.691 grad(E)=28.855 E(BOND)=2575.882 E(ANGL)=2314.882 | | E(DIHE)=4095.108 E(IMPR)=492.376 E(VDW )=631.181 E(ELEC)=-26256.368 | | E(HARM)=0.000 E(CDIH)=15.615 E(NCS )=0.000 E(NOE )=123.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.035 E(kin)=44.087 temperature=2.037 | | Etotal =61.019 grad(E)=0.278 E(BOND)=30.582 E(ANGL)=36.145 | | E(DIHE)=5.171 E(IMPR)=11.236 E(VDW )=44.165 E(ELEC)=82.124 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=7.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8217.662 E(kin)=7600.772 temperature=351.181 | | Etotal =-15818.434 grad(E)=29.053 E(BOND)=2598.347 E(ANGL)=2323.907 | | E(DIHE)=4111.923 E(IMPR)=496.639 E(VDW )=586.822 E(ELEC)=-26074.715 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=123.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.500 E(kin)=53.833 temperature=2.487 | | Etotal =181.428 grad(E)=0.356 E(BOND)=39.061 E(ANGL)=48.641 | | E(DIHE)=16.749 E(IMPR)=29.089 E(VDW )=66.871 E(ELEC)=142.766 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=8.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.00718 0.00534 0.02518 ang. mom. [amu A/ps] : 145092.47105-125077.98230-201685.80746 kin. ener. [Kcal/mol] : 0.30991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-8673.646 E(kin)=7157.308 temperature=330.691 | | Etotal =-15830.953 grad(E)=28.799 E(BOND)=2539.616 E(ANGL)=2363.813 | | E(DIHE)=4086.791 E(IMPR)=695.874 E(VDW )=674.934 E(ELEC)=-26333.663 | | E(HARM)=0.000 E(CDIH)=14.987 E(NCS )=0.000 E(NOE )=126.694 | | 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 966293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9436.729 E(kin)=7083.849 temperature=327.297 | | Etotal =-16520.578 grad(E)=27.951 E(BOND)=2452.965 E(ANGL)=2199.182 | | E(DIHE)=4090.946 E(IMPR)=442.579 E(VDW )=604.280 E(ELEC)=-26432.675 | | E(HARM)=0.000 E(CDIH)=13.047 E(NCS )=0.000 E(NOE )=109.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9188.196 E(kin)=7126.511 temperature=329.268 | | Etotal =-16314.707 grad(E)=28.343 E(BOND)=2507.263 E(ANGL)=2233.252 | | E(DIHE)=4097.460 E(IMPR)=510.103 E(VDW )=635.593 E(ELEC)=-26439.745 | | E(HARM)=0.000 E(CDIH)=16.258 E(NCS )=0.000 E(NOE )=125.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=239.782 E(kin)=76.113 temperature=3.517 | | Etotal =193.026 grad(E)=0.312 E(BOND)=50.065 E(ANGL)=52.726 | | E(DIHE)=13.452 E(IMPR)=47.860 E(VDW )=42.078 E(ELEC)=36.360 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=10.521 | | 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 967853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9515.823 E(kin)=7059.378 temperature=326.166 | | Etotal =-16575.200 grad(E)=28.119 E(BOND)=2488.586 E(ANGL)=2157.982 | | E(DIHE)=4083.657 E(IMPR)=508.503 E(VDW )=622.841 E(ELEC)=-26581.681 | | E(HARM)=0.000 E(CDIH)=11.880 E(NCS )=0.000 E(NOE )=133.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9472.507 E(kin)=7043.819 temperature=325.447 | | Etotal =-16516.326 grad(E)=28.061 E(BOND)=2470.890 E(ANGL)=2170.753 | | E(DIHE)=4093.646 E(IMPR)=482.987 E(VDW )=615.302 E(ELEC)=-26488.669 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=124.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.902 E(kin)=36.719 temperature=1.697 | | Etotal =48.486 grad(E)=0.133 E(BOND)=35.726 E(ANGL)=31.219 | | E(DIHE)=12.099 E(IMPR)=21.409 E(VDW )=18.072 E(ELEC)=61.127 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=7.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9330.352 E(kin)=7085.165 temperature=327.358 | | Etotal =-16415.516 grad(E)=28.202 E(BOND)=2489.076 E(ANGL)=2202.003 | | E(DIHE)=4095.553 E(IMPR)=496.545 E(VDW )=625.447 E(ELEC)=-26464.207 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=125.001 | | 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 100 steps ----------------------- | E(kin)+E(total)=222.480 E(kin)=72.665 temperature=3.357 | | Etotal =173.111 grad(E)=0.278 E(BOND)=47.140 E(ANGL)=53.422 | | E(DIHE)=12.935 E(IMPR)=39.475 E(VDW )=33.934 E(ELEC)=55.926 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9691.257 E(kin)=7010.918 temperature=323.927 | | Etotal =-16702.174 grad(E)=27.843 E(BOND)=2451.804 E(ANGL)=2164.160 | | E(DIHE)=4102.647 E(IMPR)=487.272 E(VDW )=792.304 E(ELEC)=-26842.194 | | E(HARM)=0.000 E(CDIH)=18.965 E(NCS )=0.000 E(NOE )=122.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9627.496 E(kin)=7054.526 temperature=325.942 | | Etotal =-16682.022 grad(E)=27.854 E(BOND)=2466.818 E(ANGL)=2165.766 | | E(DIHE)=4088.491 E(IMPR)=487.054 E(VDW )=706.982 E(ELEC)=-26745.133 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=133.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.764 E(kin)=27.450 temperature=1.268 | | Etotal =53.465 grad(E)=0.122 E(BOND)=31.665 E(ANGL)=30.327 | | E(DIHE)=7.550 E(IMPR)=9.238 E(VDW )=60.095 E(ELEC)=87.591 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9429.400 E(kin)=7074.952 temperature=326.886 | | Etotal =-16504.352 grad(E)=28.086 E(BOND)=2481.657 E(ANGL)=2189.924 | | E(DIHE)=4093.199 E(IMPR)=493.381 E(VDW )=652.625 E(ELEC)=-26557.849 | | E(HARM)=0.000 E(CDIH)=15.020 E(NCS )=0.000 E(NOE )=127.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=231.718 E(kin)=63.086 temperature=2.915 | | Etotal =191.610 grad(E)=0.289 E(BOND)=43.884 E(ANGL)=50.010 | | E(DIHE)=11.901 E(IMPR)=32.974 E(VDW )=58.726 E(ELEC)=148.930 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=9.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9688.127 E(kin)=7028.782 temperature=324.753 | | Etotal =-16716.909 grad(E)=27.749 E(BOND)=2476.414 E(ANGL)=2143.028 | | E(DIHE)=4109.199 E(IMPR)=493.947 E(VDW )=768.301 E(ELEC)=-26836.940 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=111.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9696.137 E(kin)=7033.919 temperature=324.990 | | Etotal =-16730.056 grad(E)=27.780 E(BOND)=2458.166 E(ANGL)=2184.731 | | E(DIHE)=4105.267 E(IMPR)=478.189 E(VDW )=794.947 E(ELEC)=-26886.511 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=121.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.967 E(kin)=37.382 temperature=1.727 | | Etotal =52.733 grad(E)=0.091 E(BOND)=24.112 E(ANGL)=26.767 | | E(DIHE)=7.794 E(IMPR)=18.710 E(VDW )=20.917 E(ELEC)=51.801 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9496.084 E(kin)=7064.694 temperature=326.412 | | Etotal =-16560.778 grad(E)=28.010 E(BOND)=2475.784 E(ANGL)=2188.626 | | E(DIHE)=4096.216 E(IMPR)=489.583 E(VDW )=688.206 E(ELEC)=-26640.015 | | E(HARM)=0.000 E(CDIH)=14.655 E(NCS )=0.000 E(NOE )=126.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=232.488 E(kin)=60.415 temperature=2.791 | | Etotal =194.378 grad(E)=0.287 E(BOND)=41.148 E(ANGL)=45.386 | | E(DIHE)=12.195 E(IMPR)=30.762 E(VDW )=80.584 E(ELEC)=193.803 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=9.089 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.01116 -0.00565 -0.02065 ang. mom. [amu A/ps] :-329109.02962 164512.41041 46752.32077 kin. ener. [Kcal/mol] : 0.25285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-10010.918 E(kin)=6488.320 temperature=299.782 | | Etotal =-16499.237 grad(E)=27.894 E(BOND)=2430.042 E(ANGL)=2212.935 | | E(DIHE)=4109.199 E(IMPR)=688.083 E(VDW )=768.301 E(ELEC)=-26836.940 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=111.741 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 978439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10781.016 E(kin)=6516.337 temperature=301.076 | | Etotal =-17297.354 grad(E)=27.086 E(BOND)=2391.818 E(ANGL)=2023.605 | | E(DIHE)=4127.802 E(IMPR)=464.105 E(VDW )=818.808 E(ELEC)=-27256.902 | | E(HARM)=0.000 E(CDIH)=14.678 E(NCS )=0.000 E(NOE )=118.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10505.143 E(kin)=6587.946 temperature=304.385 | | Etotal =-17093.089 grad(E)=27.288 E(BOND)=2371.119 E(ANGL)=2077.234 | | E(DIHE)=4123.122 E(IMPR)=487.942 E(VDW )=765.924 E(ELEC)=-27049.917 | | E(HARM)=0.000 E(CDIH)=13.489 E(NCS )=0.000 E(NOE )=117.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=254.305 E(kin)=67.002 temperature=3.096 | | Etotal =211.940 grad(E)=0.267 E(BOND)=45.272 E(ANGL)=47.237 | | E(DIHE)=9.141 E(IMPR)=49.750 E(VDW )=20.875 E(ELEC)=120.406 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=7.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10976.544 E(kin)=6512.015 temperature=300.876 | | Etotal =-17488.558 grad(E)=26.920 E(BOND)=2325.321 E(ANGL)=2040.902 | | E(DIHE)=4112.903 E(IMPR)=464.156 E(VDW )=811.144 E(ELEC)=-27368.838 | | E(HARM)=0.000 E(CDIH)=12.784 E(NCS )=0.000 E(NOE )=113.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10929.162 E(kin)=6517.120 temperature=301.112 | | Etotal =-17446.282 grad(E)=26.882 E(BOND)=2328.094 E(ANGL)=2020.718 | | E(DIHE)=4117.461 E(IMPR)=461.650 E(VDW )=840.079 E(ELEC)=-27351.080 | | E(HARM)=0.000 E(CDIH)=13.392 E(NCS )=0.000 E(NOE )=123.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.399 E(kin)=47.171 temperature=2.179 | | Etotal =52.469 grad(E)=0.176 E(BOND)=32.030 E(ANGL)=26.604 | | E(DIHE)=8.429 E(IMPR)=14.741 E(VDW )=28.506 E(ELEC)=39.259 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=6.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10717.153 E(kin)=6552.533 temperature=302.748 | | Etotal =-17269.686 grad(E)=27.085 E(BOND)=2349.607 E(ANGL)=2048.976 | | E(DIHE)=4120.292 E(IMPR)=474.796 E(VDW )=803.001 E(ELEC)=-27200.498 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=120.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=280.946 E(kin)=67.906 temperature=3.137 | | Etotal =234.568 grad(E)=0.304 E(BOND)=44.727 E(ANGL)=47.624 | | E(DIHE)=9.237 E(IMPR)=38.975 E(VDW )=44.709 E(ELEC)=175.198 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=7.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 977722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11018.145 E(kin)=6491.922 temperature=299.948 | | Etotal =-17510.066 grad(E)=26.825 E(BOND)=2307.958 E(ANGL)=2011.210 | | E(DIHE)=4114.769 E(IMPR)=436.294 E(VDW )=811.072 E(ELEC)=-27331.038 | | E(HARM)=0.000 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=121.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11016.763 E(kin)=6497.657 temperature=300.213 | | Etotal =-17514.420 grad(E)=26.811 E(BOND)=2309.425 E(ANGL)=2025.799 | | E(DIHE)=4110.627 E(IMPR)=449.251 E(VDW )=801.514 E(ELEC)=-27345.584 | | E(HARM)=0.000 E(CDIH)=10.911 E(NCS )=0.000 E(NOE )=123.638 | | 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)=13.294 E(kin)=34.625 temperature=1.600 | | Etotal =33.492 grad(E)=0.193 E(BOND)=30.187 E(ANGL)=36.906 | | E(DIHE)=8.714 E(IMPR)=12.456 E(VDW )=14.708 E(ELEC)=27.381 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10817.023 E(kin)=6534.241 temperature=301.903 | | Etotal =-17351.264 grad(E)=26.993 E(BOND)=2336.213 E(ANGL)=2041.250 | | E(DIHE)=4117.070 E(IMPR)=466.281 E(VDW )=802.506 E(ELEC)=-27248.860 | | E(HARM)=0.000 E(CDIH)=12.597 E(NCS )=0.000 E(NOE )=121.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=269.495 E(kin)=64.366 temperature=2.974 | | Etotal =224.422 grad(E)=0.302 E(BOND)=44.679 E(ANGL)=45.667 | | E(DIHE)=10.146 E(IMPR)=34.776 E(VDW )=37.486 E(ELEC)=159.344 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10964.663 E(kin)=6494.209 temperature=300.054 | | Etotal =-17458.872 grad(E)=26.906 E(BOND)=2313.805 E(ANGL)=2044.041 | | E(DIHE)=4111.727 E(IMPR)=424.844 E(VDW )=720.952 E(ELEC)=-27206.653 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=122.812 | | 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)=-10973.888 E(kin)=6487.382 temperature=299.738 | | Etotal =-17461.270 grad(E)=26.871 E(BOND)=2329.775 E(ANGL)=2035.045 | | E(DIHE)=4110.296 E(IMPR)=456.393 E(VDW )=840.466 E(ELEC)=-27371.587 | | E(HARM)=0.000 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=125.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.135 E(kin)=42.767 temperature=1.976 | | Etotal =40.234 grad(E)=0.161 E(BOND)=31.883 E(ANGL)=25.825 | | E(DIHE)=9.581 E(IMPR)=15.562 E(VDW )=55.384 E(ELEC)=66.689 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10856.239 E(kin)=6522.526 temperature=301.362 | | Etotal =-17378.765 grad(E)=26.963 E(BOND)=2334.603 E(ANGL)=2039.699 | | E(DIHE)=4115.377 E(IMPR)=463.809 E(VDW )=811.996 E(ELEC)=-27279.542 | | E(HARM)=0.000 E(CDIH)=12.654 E(NCS )=0.000 E(NOE )=122.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.281 E(kin)=63.057 temperature=2.913 | | Etotal =201.116 grad(E)=0.278 E(BOND)=41.941 E(ANGL)=41.690 | | E(DIHE)=10.429 E(IMPR)=31.399 E(VDW )=45.727 E(ELEC)=151.588 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=6.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.01554 -0.01111 0.00217 ang. mom. [amu A/ps] :-103776.01867 -24224.97702 -99475.86699 kin. ener. [Kcal/mol] : 0.16029 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-11423.220 E(kin)=5869.924 temperature=271.210 | | Etotal =-17293.144 grad(E)=27.149 E(BOND)=2267.821 E(ANGL)=2111.902 | | E(DIHE)=4111.727 E(IMPR)=568.695 E(VDW )=720.952 E(ELEC)=-27206.653 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=122.812 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12015.912 E(kin)=5996.313 temperature=277.049 | | Etotal =-18012.226 grad(E)=25.724 E(BOND)=2205.720 E(ANGL)=1897.948 | | E(DIHE)=4100.170 E(IMPR)=420.347 E(VDW )=740.647 E(ELEC)=-27485.904 | | E(HARM)=0.000 E(CDIH)=14.822 E(NCS )=0.000 E(NOE )=94.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11775.632 E(kin)=6026.355 temperature=278.437 | | Etotal =-17801.987 grad(E)=26.323 E(BOND)=2262.736 E(ANGL)=1944.153 | | E(DIHE)=4100.226 E(IMPR)=453.469 E(VDW )=736.202 E(ELEC)=-27432.147 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=121.933 | | 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)=187.342 E(kin)=49.328 temperature=2.279 | | Etotal =164.566 grad(E)=0.310 E(BOND)=33.358 E(ANGL)=46.083 | | E(DIHE)=13.760 E(IMPR)=27.916 E(VDW )=17.983 E(ELEC)=79.713 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=9.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 979703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12094.756 E(kin)=5989.942 temperature=276.755 | | Etotal =-18084.698 grad(E)=25.782 E(BOND)=2245.370 E(ANGL)=1862.632 | | E(DIHE)=4120.318 E(IMPR)=429.230 E(VDW )=840.598 E(ELEC)=-27715.335 | | E(HARM)=0.000 E(CDIH)=12.339 E(NCS )=0.000 E(NOE )=120.150 | | 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)=-12046.394 E(kin)=5961.624 temperature=275.447 | | Etotal =-18008.018 grad(E)=26.024 E(BOND)=2226.326 E(ANGL)=1891.794 | | E(DIHE)=4111.371 E(IMPR)=420.613 E(VDW )=776.258 E(ELEC)=-27557.689 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=112.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.746 E(kin)=40.702 temperature=1.881 | | Etotal =49.821 grad(E)=0.284 E(BOND)=28.041 E(ANGL)=40.938 | | E(DIHE)=9.095 E(IMPR)=14.834 E(VDW )=46.480 E(ELEC)=67.287 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11911.013 E(kin)=5993.990 temperature=276.942 | | Etotal =-17905.003 grad(E)=26.173 E(BOND)=2244.531 E(ANGL)=1917.973 | | E(DIHE)=4105.798 E(IMPR)=437.041 E(VDW )=756.230 E(ELEC)=-27494.918 | | E(HARM)=0.000 E(CDIH)=10.930 E(NCS )=0.000 E(NOE )=117.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.218 E(kin)=55.610 temperature=2.569 | | Etotal =159.356 grad(E)=0.333 E(BOND)=35.790 E(ANGL)=50.844 | | E(DIHE)=12.926 E(IMPR)=27.741 E(VDW )=40.534 E(ELEC)=96.856 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=9.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12234.465 E(kin)=5979.337 temperature=276.265 | | Etotal =-18213.801 grad(E)=25.758 E(BOND)=2221.260 E(ANGL)=1831.443 | | E(DIHE)=4125.897 E(IMPR)=418.445 E(VDW )=890.607 E(ELEC)=-27825.893 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=116.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12198.599 E(kin)=5969.119 temperature=275.793 | | Etotal =-18167.719 grad(E)=25.891 E(BOND)=2218.867 E(ANGL)=1832.511 | | E(DIHE)=4136.942 E(IMPR)=420.599 E(VDW )=886.343 E(ELEC)=-27796.187 | | E(HARM)=0.000 E(CDIH)=12.253 E(NCS )=0.000 E(NOE )=120.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.934 E(kin)=30.362 temperature=1.403 | | Etotal =40.704 grad(E)=0.178 E(BOND)=26.205 E(ANGL)=29.104 | | E(DIHE)=5.526 E(IMPR)=13.128 E(VDW )=22.422 E(ELEC)=25.493 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=4.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12006.875 E(kin)=5985.699 temperature=276.559 | | Etotal =-17992.575 grad(E)=26.079 E(BOND)=2235.976 E(ANGL)=1889.486 | | E(DIHE)=4116.180 E(IMPR)=431.560 E(VDW )=799.601 E(ELEC)=-27595.341 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=118.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.712 E(kin)=50.064 temperature=2.313 | | Etotal =181.161 grad(E)=0.319 E(BOND)=35.060 E(ANGL)=60.240 | | E(DIHE)=18.361 E(IMPR)=25.111 E(VDW )=70.887 E(ELEC)=163.218 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=8.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12341.470 E(kin)=5993.880 temperature=276.937 | | Etotal =-18335.350 grad(E)=25.788 E(BOND)=2219.672 E(ANGL)=1831.285 | | E(DIHE)=4098.326 E(IMPR)=452.946 E(VDW )=971.480 E(ELEC)=-28020.564 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=99.575 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12318.465 E(kin)=5965.370 temperature=275.620 | | Etotal =-18283.835 grad(E)=25.839 E(BOND)=2212.311 E(ANGL)=1848.974 | | E(DIHE)=4110.938 E(IMPR)=419.457 E(VDW )=935.566 E(ELEC)=-27940.092 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=117.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.602 E(kin)=34.083 temperature=1.575 | | Etotal =38.709 grad(E)=0.185 E(BOND)=24.177 E(ANGL)=22.481 | | E(DIHE)=9.396 E(IMPR)=26.560 E(VDW )=37.679 E(ELEC)=60.077 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=6.807 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12084.773 E(kin)=5980.617 temperature=276.324 | | Etotal =-18065.390 grad(E)=26.019 E(BOND)=2230.060 E(ANGL)=1879.358 | | E(DIHE)=4114.869 E(IMPR)=428.534 E(VDW )=833.592 E(ELEC)=-27681.529 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=118.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.525 E(kin)=47.410 temperature=2.190 | | Etotal =202.226 grad(E)=0.310 E(BOND)=34.250 E(ANGL)=56.175 | | E(DIHE)=16.735 E(IMPR)=26.014 E(VDW )=87.120 E(ELEC)=207.768 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=8.040 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.00258 0.00893 -0.03713 ang. mom. [amu A/ps] : 187454.26074-102198.44848 8391.19736 kin. ener. [Kcal/mol] : 0.63560 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-12693.879 E(kin)=5458.800 temperature=252.214 | | Etotal =-18152.678 grad(E)=26.291 E(BOND)=2180.728 E(ANGL)=1895.032 | | E(DIHE)=4098.326 E(IMPR)=610.815 E(VDW )=971.480 E(ELEC)=-28020.564 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=99.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 988578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13302.635 E(kin)=5430.430 temperature=250.904 | | Etotal =-18733.065 grad(E)=25.041 E(BOND)=2175.417 E(ANGL)=1657.281 | | E(DIHE)=4110.165 E(IMPR)=434.396 E(VDW )=897.306 E(ELEC)=-28137.778 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=119.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13107.611 E(kin)=5483.998 temperature=253.379 | | Etotal =-18591.610 grad(E)=25.372 E(BOND)=2145.175 E(ANGL)=1757.419 | | E(DIHE)=4107.337 E(IMPR)=437.860 E(VDW )=912.602 E(ELEC)=-28072.012 | | E(HARM)=0.000 E(CDIH)=11.013 E(NCS )=0.000 E(NOE )=108.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.368 E(kin)=57.841 temperature=2.672 | | Etotal =138.686 grad(E)=0.304 E(BOND)=46.914 E(ANGL)=42.162 | | E(DIHE)=6.211 E(IMPR)=37.247 E(VDW )=26.218 E(ELEC)=68.233 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=8.936 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 988718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13489.501 E(kin)=5414.008 temperature=250.145 | | Etotal =-18903.509 grad(E)=24.739 E(BOND)=2154.329 E(ANGL)=1719.665 | | E(DIHE)=4086.144 E(IMPR)=390.326 E(VDW )=974.986 E(ELEC)=-28373.805 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=131.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13379.840 E(kin)=5432.601 temperature=251.004 | | Etotal =-18812.441 grad(E)=25.065 E(BOND)=2115.652 E(ANGL)=1714.418 | | E(DIHE)=4113.075 E(IMPR)=405.869 E(VDW )=931.512 E(ELEC)=-28230.249 | | E(HARM)=0.000 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=124.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.291 E(kin)=37.091 temperature=1.714 | | Etotal =71.705 grad(E)=0.182 E(BOND)=36.184 E(ANGL)=26.651 | | E(DIHE)=10.721 E(IMPR)=11.011 E(VDW )=42.725 E(ELEC)=95.891 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=7.530 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13243.725 E(kin)=5458.300 temperature=252.191 | | Etotal =-18702.025 grad(E)=25.219 E(BOND)=2130.413 E(ANGL)=1735.919 | | E(DIHE)=4110.206 E(IMPR)=421.864 E(VDW )=922.057 E(ELEC)=-28151.130 | | E(HARM)=0.000 E(CDIH)=11.937 E(NCS )=0.000 E(NOE )=116.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.656 E(kin)=54.965 temperature=2.540 | | Etotal =156.139 grad(E)=0.294 E(BOND)=44.418 E(ANGL)=41.307 | | E(DIHE)=9.219 E(IMPR)=31.783 E(VDW )=36.685 E(ELEC)=114.827 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=11.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13491.248 E(kin)=5396.778 temperature=249.349 | | Etotal =-18888.026 grad(E)=24.919 E(BOND)=2149.429 E(ANGL)=1689.812 | | E(DIHE)=4122.971 E(IMPR)=386.920 E(VDW )=1041.896 E(ELEC)=-28403.607 | | E(HARM)=0.000 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=108.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13541.345 E(kin)=5411.276 temperature=250.019 | | Etotal =-18952.621 grad(E)=24.859 E(BOND)=2091.105 E(ANGL)=1711.617 | | E(DIHE)=4099.600 E(IMPR)=404.227 E(VDW )=969.588 E(ELEC)=-28356.489 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=116.911 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.311 E(kin)=41.353 temperature=1.911 | | Etotal =53.899 grad(E)=0.244 E(BOND)=38.667 E(ANGL)=22.467 | | E(DIHE)=9.336 E(IMPR)=16.136 E(VDW )=30.936 E(ELEC)=31.905 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=7.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13342.932 E(kin)=5442.625 temperature=251.467 | | Etotal =-18785.557 grad(E)=25.099 E(BOND)=2117.311 E(ANGL)=1727.818 | | E(DIHE)=4106.671 E(IMPR)=415.985 E(VDW )=937.901 E(ELEC)=-28219.583 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=116.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.332 E(kin)=55.457 temperature=2.562 | | Etotal =176.568 grad(E)=0.326 E(BOND)=46.444 E(ANGL)=37.908 | | E(DIHE)=10.522 E(IMPR)=28.798 E(VDW )=41.452 E(ELEC)=136.018 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=10.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 993736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13634.186 E(kin)=5409.990 temperature=249.959 | | Etotal =-19044.176 grad(E)=24.732 E(BOND)=2098.873 E(ANGL)=1733.411 | | E(DIHE)=4103.080 E(IMPR)=442.572 E(VDW )=949.587 E(ELEC)=-28498.599 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=117.263 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13534.593 E(kin)=5428.872 temperature=250.832 | | Etotal =-18963.466 grad(E)=24.867 E(BOND)=2095.343 E(ANGL)=1709.441 | | E(DIHE)=4117.548 E(IMPR)=412.295 E(VDW )=1006.255 E(ELEC)=-28427.380 | | E(HARM)=0.000 E(CDIH)=10.583 E(NCS )=0.000 E(NOE )=112.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.256 E(kin)=32.686 temperature=1.510 | | Etotal =71.517 grad(E)=0.158 E(BOND)=31.361 E(ANGL)=18.003 | | E(DIHE)=8.008 E(IMPR)=12.847 E(VDW )=26.646 E(ELEC)=51.948 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=2.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13390.847 E(kin)=5439.187 temperature=251.308 | | Etotal =-18830.034 grad(E)=25.041 E(BOND)=2111.819 E(ANGL)=1723.224 | | E(DIHE)=4109.390 E(IMPR)=415.063 E(VDW )=954.989 E(ELEC)=-28271.532 | | E(HARM)=0.000 E(CDIH)=11.319 E(NCS )=0.000 E(NOE )=115.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.129 E(kin)=51.080 temperature=2.360 | | Etotal =174.916 grad(E)=0.310 E(BOND)=44.206 E(ANGL)=34.958 | | E(DIHE)=11.011 E(IMPR)=25.804 E(VDW )=48.397 E(ELEC)=150.488 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=9.080 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.00077 -0.00745 -0.00950 ang. mom. [amu A/ps] : 60272.68551 97843.99813 -29772.64870 kin. ener. [Kcal/mol] : 0.06346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-13978.171 E(kin)=4891.132 temperature=225.986 | | Etotal =-18869.303 grad(E)=25.466 E(BOND)=2060.940 E(ANGL)=1796.868 | | E(DIHE)=4103.080 E(IMPR)=591.921 E(VDW )=949.587 E(ELEC)=-28498.599 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=117.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 996202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14592.534 E(kin)=4909.706 temperature=226.844 | | Etotal =-19502.239 grad(E)=24.334 E(BOND)=2007.946 E(ANGL)=1610.146 | | E(DIHE)=4138.403 E(IMPR)=368.250 E(VDW )=1049.407 E(ELEC)=-28796.218 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=109.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14375.274 E(kin)=4944.776 temperature=228.465 | | Etotal =-19320.049 grad(E)=24.596 E(BOND)=2009.194 E(ANGL)=1637.746 | | E(DIHE)=4137.031 E(IMPR)=420.967 E(VDW )=986.555 E(ELEC)=-28635.141 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=112.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.819 E(kin)=49.316 temperature=2.279 | | Etotal =167.665 grad(E)=0.292 E(BOND)=49.190 E(ANGL)=51.028 | | E(DIHE)=10.460 E(IMPR)=34.454 E(VDW )=45.099 E(ELEC)=136.906 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 996693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14749.848 E(kin)=4840.594 temperature=223.651 | | Etotal =-19590.442 grad(E)=24.296 E(BOND)=1961.826 E(ANGL)=1616.868 | | E(DIHE)=4128.455 E(IMPR)=387.309 E(VDW )=1170.608 E(ELEC)=-28983.266 | | E(HARM)=0.000 E(CDIH)=10.684 E(NCS )=0.000 E(NOE )=117.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14704.385 E(kin)=4888.025 temperature=225.843 | | Etotal =-19592.411 grad(E)=24.201 E(BOND)=1976.860 E(ANGL)=1592.063 | | E(DIHE)=4127.639 E(IMPR)=386.373 E(VDW )=1077.826 E(ELEC)=-28873.399 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=109.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.881 E(kin)=34.288 temperature=1.584 | | Etotal =45.668 grad(E)=0.243 E(BOND)=50.251 E(ANGL)=29.038 | | E(DIHE)=6.728 E(IMPR)=9.982 E(VDW )=44.906 E(ELEC)=81.784 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14539.829 E(kin)=4916.400 temperature=227.154 | | Etotal =-19456.230 grad(E)=24.398 E(BOND)=1993.027 E(ANGL)=1614.905 | | E(DIHE)=4132.335 E(IMPR)=403.670 E(VDW )=1032.191 E(ELEC)=-28754.270 | | E(HARM)=0.000 E(CDIH)=10.507 E(NCS )=0.000 E(NOE )=111.406 | | 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 100 steps ----------------------- | E(kin)+E(total)=219.867 E(kin)=51.078 temperature=2.360 | | Etotal =183.422 grad(E)=0.333 E(BOND)=52.286 E(ANGL)=47.384 | | E(DIHE)=9.969 E(IMPR)=30.701 E(VDW )=64.093 E(ELEC)=164.035 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 998432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14879.014 E(kin)=4878.386 temperature=225.397 | | Etotal =-19757.400 grad(E)=23.971 E(BOND)=1961.194 E(ANGL)=1571.584 | | E(DIHE)=4144.458 E(IMPR)=360.151 E(VDW )=1143.795 E(ELEC)=-29062.812 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=116.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14855.401 E(kin)=4885.972 temperature=225.748 | | Etotal =-19741.372 grad(E)=24.047 E(BOND)=1972.375 E(ANGL)=1585.540 | | E(DIHE)=4132.933 E(IMPR)=380.297 E(VDW )=1176.011 E(ELEC)=-29120.226 | | E(HARM)=0.000 E(CDIH)=11.114 E(NCS )=0.000 E(NOE )=120.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.018 E(kin)=33.536 temperature=1.549 | | Etotal =54.486 grad(E)=0.181 E(BOND)=37.937 E(ANGL)=24.030 | | E(DIHE)=8.747 E(IMPR)=11.245 E(VDW )=30.908 E(ELEC)=61.827 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=3.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14645.020 E(kin)=4906.257 temperature=226.685 | | Etotal =-19551.277 grad(E)=24.281 E(BOND)=1986.143 E(ANGL)=1605.117 | | E(DIHE)=4132.534 E(IMPR)=395.879 E(VDW )=1080.131 E(ELEC)=-28876.255 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=114.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=235.624 E(kin)=48.166 temperature=2.225 | | Etotal =203.683 grad(E)=0.335 E(BOND)=48.960 E(ANGL)=43.370 | | E(DIHE)=9.583 E(IMPR)=28.141 E(VDW )=87.484 E(ELEC)=221.299 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=6.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1000891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14895.721 E(kin)=4844.407 temperature=223.827 | | Etotal =-19740.128 grad(E)=24.161 E(BOND)=1998.668 E(ANGL)=1609.787 | | E(DIHE)=4118.648 E(IMPR)=392.692 E(VDW )=1176.872 E(ELEC)=-29166.664 | | E(HARM)=0.000 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=119.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14910.681 E(kin)=4871.440 temperature=225.076 | | Etotal =-19782.121 grad(E)=23.948 E(BOND)=1966.900 E(ANGL)=1577.873 | | E(DIHE)=4124.820 E(IMPR)=382.200 E(VDW )=1150.189 E(ELEC)=-29104.916 | | E(HARM)=0.000 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=110.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.470 E(kin)=25.667 temperature=1.186 | | Etotal =28.851 grad(E)=0.127 E(BOND)=45.078 E(ANGL)=23.996 | | E(DIHE)=8.893 E(IMPR)=10.757 E(VDW )=29.757 E(ELEC)=57.625 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=9.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14711.435 E(kin)=4897.553 temperature=226.283 | | Etotal =-19608.988 grad(E)=24.198 E(BOND)=1981.332 E(ANGL)=1598.306 | | E(DIHE)=4130.606 E(IMPR)=392.459 E(VDW )=1097.646 E(ELEC)=-28933.420 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=113.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=234.450 E(kin)=46.173 temperature=2.133 | | Etotal =203.260 grad(E)=0.330 E(BOND)=48.736 E(ANGL)=41.156 | | E(DIHE)=9.991 E(IMPR)=25.650 E(VDW )=82.957 E(ELEC)=217.632 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=7.451 | | E(COUP)=0.000 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] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.01412 -0.01623 0.01829 ang. mom. [amu A/ps] : 78616.09813-153283.17710 -54666.00002 kin. ener. [Kcal/mol] : 0.34597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-15286.682 E(kin)=4398.458 temperature=203.223 | | Etotal =-19685.140 grad(E)=24.347 E(BOND)=1963.612 E(ANGL)=1668.675 | | E(DIHE)=4118.648 E(IMPR)=423.847 E(VDW )=1176.872 E(ELEC)=-29166.664 | | E(HARM)=0.000 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=119.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1002802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15926.249 E(kin)=4339.150 temperature=200.483 | | Etotal =-20265.399 grad(E)=23.164 E(BOND)=1868.725 E(ANGL)=1491.173 | | E(DIHE)=4142.944 E(IMPR)=353.539 E(VDW )=1140.976 E(ELEC)=-29389.960 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=114.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15733.853 E(kin)=4405.284 temperature=203.538 | | Etotal =-20139.136 grad(E)=23.321 E(BOND)=1882.141 E(ANGL)=1514.740 | | E(DIHE)=4125.610 E(IMPR)=361.671 E(VDW )=1119.337 E(ELEC)=-29264.111 | | E(HARM)=0.000 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=111.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=197.526 E(kin)=58.266 temperature=2.692 | | Etotal =147.839 grad(E)=0.289 E(BOND)=32.983 E(ANGL)=46.427 | | E(DIHE)=11.284 E(IMPR)=17.195 E(VDW )=31.191 E(ELEC)=64.935 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=9.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16099.415 E(kin)=4341.311 temperature=200.583 | | Etotal =-20440.726 grad(E)=23.011 E(BOND)=1819.494 E(ANGL)=1463.211 | | E(DIHE)=4119.115 E(IMPR)=355.642 E(VDW )=1207.352 E(ELEC)=-29532.613 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=118.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16025.103 E(kin)=4350.034 temperature=200.986 | | Etotal =-20375.137 grad(E)=22.944 E(BOND)=1849.906 E(ANGL)=1451.383 | | E(DIHE)=4126.243 E(IMPR)=349.465 E(VDW )=1151.776 E(ELEC)=-29433.790 | | E(HARM)=0.000 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=119.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.945 E(kin)=21.968 temperature=1.015 | | Etotal =61.685 grad(E)=0.140 E(BOND)=29.077 E(ANGL)=22.030 | | E(DIHE)=12.658 E(IMPR)=10.512 E(VDW )=18.360 E(ELEC)=56.803 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=6.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15879.478 E(kin)=4377.659 temperature=202.262 | | Etotal =-20257.137 grad(E)=23.133 E(BOND)=1866.024 E(ANGL)=1483.062 | | E(DIHE)=4125.926 E(IMPR)=355.568 E(VDW )=1135.557 E(ELEC)=-29348.951 | | E(HARM)=0.000 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=115.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.479 E(kin)=51.980 temperature=2.402 | | Etotal =163.569 grad(E)=0.295 E(BOND)=35.021 E(ANGL)=48.207 | | E(DIHE)=11.995 E(IMPR)=15.503 E(VDW )=30.299 E(ELEC)=104.495 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=9.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16175.152 E(kin)=4329.407 temperature=200.033 | | Etotal =-20504.559 grad(E)=22.728 E(BOND)=1818.244 E(ANGL)=1461.684 | | E(DIHE)=4129.851 E(IMPR)=333.399 E(VDW )=1154.643 E(ELEC)=-29518.923 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=106.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16133.000 E(kin)=4337.335 temperature=200.399 | | Etotal =-20470.334 grad(E)=22.778 E(BOND)=1837.949 E(ANGL)=1454.873 | | E(DIHE)=4122.685 E(IMPR)=343.965 E(VDW )=1203.205 E(ELEC)=-29552.229 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=112.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.992 E(kin)=22.808 temperature=1.054 | | Etotal =29.709 grad(E)=0.100 E(BOND)=19.629 E(ANGL)=21.210 | | E(DIHE)=10.977 E(IMPR)=12.928 E(VDW )=33.155 E(ELEC)=34.281 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=4.915 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15963.985 E(kin)=4364.217 temperature=201.641 | | Etotal =-20328.203 grad(E)=23.015 E(BOND)=1856.666 E(ANGL)=1473.666 | | E(DIHE)=4124.846 E(IMPR)=351.700 E(VDW )=1158.106 E(ELEC)=-29416.710 | | E(HARM)=0.000 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=114.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.943 E(kin)=48.332 temperature=2.233 | | Etotal =168.022 grad(E)=0.299 E(BOND)=33.484 E(ANGL)=43.311 | | E(DIHE)=11.765 E(IMPR)=15.680 E(VDW )=44.670 E(ELEC)=129.823 | | E(HARM)=0.000 E(CDIH)=2.638 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 1008373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16198.153 E(kin)=4323.398 temperature=199.755 | | Etotal =-20521.551 grad(E)=22.587 E(BOND)=1779.239 E(ANGL)=1435.773 | | E(DIHE)=4134.069 E(IMPR)=347.312 E(VDW )=1228.812 E(ELEC)=-29563.179 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=110.100 | | 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)=-16209.135 E(kin)=4330.943 temperature=200.104 | | Etotal =-20540.078 grad(E)=22.696 E(BOND)=1830.460 E(ANGL)=1432.176 | | E(DIHE)=4132.599 E(IMPR)=349.020 E(VDW )=1204.797 E(ELEC)=-29601.319 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=103.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.733 E(kin)=23.436 temperature=1.083 | | Etotal =29.487 grad(E)=0.125 E(BOND)=22.169 E(ANGL)=23.423 | | E(DIHE)=4.128 E(IMPR)=10.395 E(VDW )=24.948 E(ELEC)=44.459 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16025.273 E(kin)=4355.899 temperature=201.257 | | Etotal =-20381.171 grad(E)=22.935 E(BOND)=1850.114 E(ANGL)=1463.293 | | E(DIHE)=4126.784 E(IMPR)=351.030 E(VDW )=1169.779 E(ELEC)=-29462.862 | | E(HARM)=0.000 E(CDIH)=9.076 E(NCS )=0.000 E(NOE )=111.614 | | 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)=208.635 E(kin)=45.792 temperature=2.116 | | Etotal =172.650 grad(E)=0.300 E(BOND)=33.053 E(ANGL)=43.206 | | E(DIHE)=10.925 E(IMPR)=14.586 E(VDW )=45.397 E(ELEC)=139.731 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=8.776 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.02081 0.01749 -0.00397 ang. mom. [amu A/ps] : 123047.03960 115720.90568-103996.10988 kin. ener. [Kcal/mol] : 0.32749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-16794.649 E(kin)=3689.658 temperature=170.474 | | Etotal =-20484.307 grad(E)=22.674 E(BOND)=1750.783 E(ANGL)=1490.356 | | E(DIHE)=4134.069 E(IMPR)=358.430 E(VDW )=1228.812 E(ELEC)=-29563.179 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=110.100 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1010312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17274.952 E(kin)=3841.053 temperature=177.469 | | Etotal =-21116.005 grad(E)=21.205 E(BOND)=1698.620 E(ANGL)=1281.096 | | E(DIHE)=4122.111 E(IMPR)=290.133 E(VDW )=1242.490 E(ELEC)=-29872.137 | | E(HARM)=0.000 E(CDIH)=11.568 E(NCS )=0.000 E(NOE )=110.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17080.745 E(kin)=3848.528 temperature=177.815 | | Etotal =-20929.273 grad(E)=21.524 E(BOND)=1732.165 E(ANGL)=1327.864 | | E(DIHE)=4137.001 E(IMPR)=316.594 E(VDW )=1227.549 E(ELEC)=-29782.951 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=104.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.126 E(kin)=43.831 temperature=2.025 | | Etotal =146.821 grad(E)=0.337 E(BOND)=38.381 E(ANGL)=44.493 | | E(DIHE)=6.303 E(IMPR)=14.355 E(VDW )=14.934 E(ELEC)=90.659 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=4.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1010656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17361.378 E(kin)=3816.315 temperature=176.326 | | Etotal =-21177.693 grad(E)=20.868 E(BOND)=1712.005 E(ANGL)=1303.286 | | E(DIHE)=4118.140 E(IMPR)=313.042 E(VDW )=1319.883 E(ELEC)=-30056.549 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=105.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17309.923 E(kin)=3796.841 temperature=175.426 | | Etotal =-21106.764 grad(E)=21.225 E(BOND)=1712.771 E(ANGL)=1306.010 | | E(DIHE)=4115.890 E(IMPR)=305.264 E(VDW )=1324.194 E(ELEC)=-29990.116 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=111.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.037 E(kin)=28.539 temperature=1.319 | | Etotal =40.074 grad(E)=0.222 E(BOND)=23.341 E(ANGL)=24.449 | | E(DIHE)=10.480 E(IMPR)=10.895 E(VDW )=39.803 E(ELEC)=59.412 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=4.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17195.334 E(kin)=3822.684 temperature=176.621 | | Etotal =-21018.019 grad(E)=21.375 E(BOND)=1722.468 E(ANGL)=1316.937 | | E(DIHE)=4126.445 E(IMPR)=310.929 E(VDW )=1275.871 E(ELEC)=-29886.533 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=107.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.054 E(kin)=45.119 temperature=2.085 | | Etotal =139.488 grad(E)=0.322 E(BOND)=33.211 E(ANGL)=37.525 | | E(DIHE)=13.645 E(IMPR)=13.946 E(VDW )=56.910 E(ELEC)=128.855 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=5.764 | | 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 1010372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17411.894 E(kin)=3801.888 temperature=175.660 | | Etotal =-21213.782 grad(E)=20.812 E(BOND)=1717.621 E(ANGL)=1305.663 | | E(DIHE)=4123.305 E(IMPR)=290.115 E(VDW )=1263.513 E(ELEC)=-30030.884 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=109.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17418.599 E(kin)=3793.549 temperature=175.274 | | Etotal =-21212.149 grad(E)=21.057 E(BOND)=1697.748 E(ANGL)=1295.229 | | E(DIHE)=4124.369 E(IMPR)=297.241 E(VDW )=1289.001 E(ELEC)=-30032.811 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=108.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.338 E(kin)=25.828 temperature=1.193 | | Etotal =29.601 grad(E)=0.137 E(BOND)=24.094 E(ANGL)=18.717 | | E(DIHE)=6.230 E(IMPR)=10.257 E(VDW )=26.477 E(ELEC)=41.799 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=2.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17269.756 E(kin)=3812.973 temperature=176.172 | | Etotal =-21082.729 grad(E)=21.269 E(BOND)=1714.228 E(ANGL)=1309.701 | | E(DIHE)=4125.753 E(IMPR)=306.366 E(VDW )=1280.248 E(ELEC)=-29935.293 | | E(HARM)=0.000 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=108.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.443 E(kin)=42.049 temperature=1.943 | | Etotal =147.099 grad(E)=0.313 E(BOND)=32.629 E(ANGL)=34.062 | | E(DIHE)=11.748 E(IMPR)=14.365 E(VDW )=49.306 E(ELEC)=128.088 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=4.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17394.553 E(kin)=3768.716 temperature=174.127 | | Etotal =-21163.269 grad(E)=21.126 E(BOND)=1723.973 E(ANGL)=1329.369 | | E(DIHE)=4129.671 E(IMPR)=307.067 E(VDW )=1194.186 E(ELEC)=-29965.809 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=109.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17376.576 E(kin)=3785.553 temperature=174.905 | | Etotal =-21162.129 grad(E)=21.086 E(BOND)=1700.524 E(ANGL)=1301.903 | | E(DIHE)=4127.758 E(IMPR)=303.369 E(VDW )=1279.997 E(ELEC)=-29989.132 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=105.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.092 E(kin)=21.871 temperature=1.011 | | Etotal =24.189 grad(E)=0.113 E(BOND)=26.064 E(ANGL)=18.944 | | E(DIHE)=3.807 E(IMPR)=6.251 E(VDW )=49.080 E(ELEC)=41.334 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=5.503 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17296.461 E(kin)=3806.118 temperature=175.855 | | Etotal =-21102.579 grad(E)=21.223 E(BOND)=1710.802 E(ANGL)=1307.751 | | E(DIHE)=4126.254 E(IMPR)=305.617 E(VDW )=1280.185 E(ELEC)=-29948.753 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=107.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.921 E(kin)=39.833 temperature=1.840 | | Etotal =132.503 grad(E)=0.288 E(BOND)=31.678 E(ANGL)=31.166 | | E(DIHE)=10.387 E(IMPR)=12.893 E(VDW )=49.250 E(ELEC)=115.219 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=5.163 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.04822 0.02195 0.01632 ang. mom. [amu A/ps] : -64372.44391 -92187.53068-123289.82660 kin. ener. [Kcal/mol] : 1.33325 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-17860.677 E(kin)=3252.900 temperature=150.295 | | Etotal =-21113.577 grad(E)=21.294 E(BOND)=1708.699 E(ANGL)=1381.753 | | E(DIHE)=4129.671 E(IMPR)=319.649 E(VDW )=1194.186 E(ELEC)=-29965.809 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=109.579 | | 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 1013308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18449.179 E(kin)=3302.636 temperature=152.593 | | Etotal =-21751.815 grad(E)=20.014 E(BOND)=1587.154 E(ANGL)=1213.966 | | E(DIHE)=4118.390 E(IMPR)=277.054 E(VDW )=1308.243 E(ELEC)=-30376.423 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=114.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18221.126 E(kin)=3319.380 temperature=153.366 | | Etotal =-21540.506 grad(E)=20.288 E(BOND)=1610.691 E(ANGL)=1232.380 | | E(DIHE)=4118.765 E(IMPR)=292.244 E(VDW )=1247.575 E(ELEC)=-30157.606 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=106.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.106 E(kin)=40.543 temperature=1.873 | | Etotal =152.789 grad(E)=0.304 E(BOND)=34.814 E(ANGL)=35.061 | | E(DIHE)=9.457 E(IMPR)=8.103 E(VDW )=40.516 E(ELEC)=133.414 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=5.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18635.388 E(kin)=3270.238 temperature=151.096 | | Etotal =-21905.625 grad(E)=19.679 E(BOND)=1578.696 E(ANGL)=1187.298 | | E(DIHE)=4124.855 E(IMPR)=282.358 E(VDW )=1433.693 E(ELEC)=-30616.016 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=96.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18557.991 E(kin)=3268.370 temperature=151.009 | | Etotal =-21826.362 grad(E)=19.796 E(BOND)=1583.231 E(ANGL)=1184.830 | | E(DIHE)=4124.320 E(IMPR)=279.634 E(VDW )=1391.256 E(ELEC)=-30506.395 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=108.585 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.545 E(kin)=23.032 temperature=1.064 | | Etotal =56.077 grad(E)=0.162 E(BOND)=29.509 E(ANGL)=18.554 | | E(DIHE)=5.952 E(IMPR)=9.707 E(VDW )=40.719 E(ELEC)=91.146 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=5.129 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18389.559 E(kin)=3293.875 temperature=152.188 | | Etotal =-21683.434 grad(E)=20.042 E(BOND)=1596.961 E(ANGL)=1208.605 | | E(DIHE)=4121.543 E(IMPR)=285.939 E(VDW )=1319.415 E(ELEC)=-30332.000 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=107.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=213.946 E(kin)=41.685 temperature=1.926 | | Etotal =183.502 grad(E)=0.346 E(BOND)=35.070 E(ANGL)=36.770 | | E(DIHE)=8.376 E(IMPR)=10.940 E(VDW )=82.528 E(ELEC)=208.487 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=5.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18640.144 E(kin)=3250.649 temperature=150.191 | | Etotal =-21890.793 grad(E)=19.773 E(BOND)=1577.768 E(ANGL)=1178.884 | | E(DIHE)=4114.346 E(IMPR)=286.602 E(VDW )=1358.393 E(ELEC)=-30507.758 | | E(HARM)=0.000 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=91.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18634.141 E(kin)=3246.895 temperature=150.017 | | Etotal =-21881.036 grad(E)=19.686 E(BOND)=1575.279 E(ANGL)=1173.823 | | E(DIHE)=4129.223 E(IMPR)=275.759 E(VDW )=1421.614 E(ELEC)=-30567.937 | | E(HARM)=0.000 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=104.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.111 E(kin)=18.074 temperature=0.835 | | Etotal =19.444 grad(E)=0.111 E(BOND)=20.354 E(ANGL)=21.954 | | E(DIHE)=6.343 E(IMPR)=5.902 E(VDW )=27.499 E(ELEC)=31.651 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=7.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18471.086 E(kin)=3278.215 temperature=151.464 | | Etotal =-21749.301 grad(E)=19.924 E(BOND)=1589.734 E(ANGL)=1197.011 | | E(DIHE)=4124.103 E(IMPR)=282.546 E(VDW )=1353.482 E(ELEC)=-30410.646 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=106.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.387 E(kin)=41.926 temperature=1.937 | | Etotal =176.781 grad(E)=0.335 E(BOND)=32.596 E(ANGL)=36.481 | | E(DIHE)=8.561 E(IMPR)=10.697 E(VDW )=84.342 E(ELEC)=204.162 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=6.226 | | 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 1019090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18601.542 E(kin)=3281.972 temperature=151.638 | | Etotal =-21883.514 grad(E)=19.520 E(BOND)=1551.654 E(ANGL)=1175.594 | | E(DIHE)=4121.684 E(IMPR)=283.587 E(VDW )=1398.543 E(ELEC)=-30530.510 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=110.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18589.305 E(kin)=3241.654 temperature=149.775 | | Etotal =-21830.959 grad(E)=19.755 E(BOND)=1582.296 E(ANGL)=1177.979 | | E(DIHE)=4116.092 E(IMPR)=283.380 E(VDW )=1403.273 E(ELEC)=-30506.062 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=104.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.724 E(kin)=23.188 temperature=1.071 | | Etotal =26.136 grad(E)=0.134 E(BOND)=30.278 E(ANGL)=13.676 | | E(DIHE)=4.181 E(IMPR)=9.742 E(VDW )=21.167 E(ELEC)=31.799 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=7.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18500.641 E(kin)=3269.075 temperature=151.042 | | Etotal =-21769.716 grad(E)=19.881 E(BOND)=1587.874 E(ANGL)=1192.253 | | E(DIHE)=4122.100 E(IMPR)=282.754 E(VDW )=1365.930 E(ELEC)=-30434.500 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=106.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.826 E(kin)=41.272 temperature=1.907 | | Etotal =157.670 grad(E)=0.306 E(BOND)=32.194 E(ANGL)=33.359 | | E(DIHE)=8.448 E(IMPR)=10.473 E(VDW )=76.890 E(ELEC)=182.268 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=6.693 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.01663 -0.02682 -0.01503 ang. mom. [amu A/ps] : -2525.65368 -74420.72395 4974.49473 kin. ener. [Kcal/mol] : 0.53005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-19101.234 E(kin)=2727.238 temperature=126.007 | | Etotal =-21828.472 grad(E)=19.752 E(BOND)=1551.654 E(ANGL)=1223.200 | | E(DIHE)=4121.684 E(IMPR)=291.024 E(VDW )=1398.543 E(ELEC)=-30530.510 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=110.512 | | 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 1021595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19708.797 E(kin)=2724.335 temperature=125.873 | | Etotal =-22433.131 grad(E)=18.148 E(BOND)=1455.459 E(ANGL)=1067.814 | | E(DIHE)=4121.233 E(IMPR)=229.604 E(VDW )=1476.006 E(ELEC)=-30883.494 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=93.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19478.604 E(kin)=2778.806 temperature=128.390 | | Etotal =-22257.410 grad(E)=18.589 E(BOND)=1483.977 E(ANGL)=1082.551 | | E(DIHE)=4127.853 E(IMPR)=257.660 E(VDW )=1405.403 E(ELEC)=-30727.064 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=105.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.473 E(kin)=39.378 temperature=1.819 | | Etotal =148.042 grad(E)=0.314 E(BOND)=28.571 E(ANGL)=30.274 | | E(DIHE)=4.085 E(IMPR)=11.139 E(VDW )=33.822 E(ELEC)=113.240 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=5.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1021865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19798.244 E(kin)=2721.777 temperature=125.755 | | Etotal =-22520.021 grad(E)=18.077 E(BOND)=1477.048 E(ANGL)=1038.404 | | E(DIHE)=4108.828 E(IMPR)=248.452 E(VDW )=1529.893 E(ELEC)=-31031.975 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=102.029 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19765.858 E(kin)=2716.425 temperature=125.508 | | Etotal =-22482.283 grad(E)=18.145 E(BOND)=1461.224 E(ANGL)=1043.692 | | E(DIHE)=4123.086 E(IMPR)=239.955 E(VDW )=1529.129 E(ELEC)=-30987.415 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=102.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.684 E(kin)=16.992 temperature=0.785 | | Etotal =27.615 grad(E)=0.131 E(BOND)=17.994 E(ANGL)=17.527 | | E(DIHE)=9.535 E(IMPR)=7.517 E(VDW )=21.436 E(ELEC)=43.651 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19622.231 E(kin)=2747.615 temperature=126.949 | | Etotal =-22369.846 grad(E)=18.367 E(BOND)=1472.601 E(ANGL)=1063.121 | | E(DIHE)=4125.470 E(IMPR)=248.807 E(VDW )=1467.266 E(ELEC)=-30857.239 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=103.967 | | 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 100 steps ----------------------- | E(kin)+E(total)=192.658 E(kin)=43.503 temperature=2.010 | | Etotal =154.859 grad(E)=0.327 E(BOND)=26.447 E(ANGL)=31.454 | | E(DIHE)=7.712 E(IMPR)=12.987 E(VDW )=68.035 E(ELEC)=155.917 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=6.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19814.635 E(kin)=2730.411 temperature=126.154 | | Etotal =-22545.046 grad(E)=18.003 E(BOND)=1431.094 E(ANGL)=1015.799 | | E(DIHE)=4119.791 E(IMPR)=254.588 E(VDW )=1510.722 E(ELEC)=-31001.094 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=117.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19821.800 E(kin)=2707.705 temperature=125.105 | | Etotal =-22529.504 grad(E)=18.072 E(BOND)=1449.419 E(ANGL)=1041.259 | | E(DIHE)=4111.800 E(IMPR)=247.080 E(VDW )=1497.130 E(ELEC)=-30996.254 | | E(HARM)=0.000 E(CDIH)=7.716 E(NCS )=0.000 E(NOE )=112.345 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.162 E(kin)=14.796 temperature=0.684 | | Etotal =14.513 grad(E)=0.101 E(BOND)=16.405 E(ANGL)=12.675 | | E(DIHE)=6.689 E(IMPR)=8.532 E(VDW )=22.529 E(ELEC)=20.735 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=6.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19688.754 E(kin)=2734.312 temperature=126.334 | | Etotal =-22423.066 grad(E)=18.269 E(BOND)=1464.873 E(ANGL)=1055.834 | | E(DIHE)=4120.913 E(IMPR)=248.231 E(VDW )=1477.221 E(ELEC)=-30903.577 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=106.760 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.367 E(kin)=41.093 temperature=1.899 | | Etotal =147.385 grad(E)=0.307 E(BOND)=25.989 E(ANGL)=28.624 | | E(DIHE)=9.803 E(IMPR)=11.720 E(VDW )=58.764 E(ELEC)=143.682 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=7.427 | | 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 1023939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19786.284 E(kin)=2691.432 temperature=124.353 | | Etotal =-22477.716 grad(E)=18.229 E(BOND)=1449.985 E(ANGL)=1071.986 | | E(DIHE)=4120.847 E(IMPR)=260.737 E(VDW )=1412.115 E(ELEC)=-30901.730 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=101.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19806.656 E(kin)=2701.139 temperature=124.801 | | Etotal =-22507.795 grad(E)=18.116 E(BOND)=1448.197 E(ANGL)=1049.794 | | E(DIHE)=4123.644 E(IMPR)=249.122 E(VDW )=1473.571 E(ELEC)=-30961.889 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=102.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.467 E(kin)=13.335 temperature=0.616 | | Etotal =16.124 grad(E)=0.100 E(BOND)=17.492 E(ANGL)=16.265 | | E(DIHE)=5.155 E(IMPR)=7.560 E(VDW )=33.597 E(ELEC)=37.077 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19718.230 E(kin)=2726.019 temperature=125.951 | | Etotal =-22444.248 grad(E)=18.231 E(BOND)=1460.704 E(ANGL)=1054.324 | | E(DIHE)=4121.596 E(IMPR)=248.454 E(VDW )=1476.308 E(ELEC)=-30918.155 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=105.701 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.859 E(kin)=38.952 temperature=1.800 | | Etotal =133.052 grad(E)=0.278 E(BOND)=25.203 E(ANGL)=26.220 | | E(DIHE)=8.951 E(IMPR)=10.838 E(VDW )=53.615 E(ELEC)=128.314 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=6.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.01208 -0.00608 0.00308 ang. mom. [amu A/ps] : -23429.11156 20369.07392 161448.01321 kin. ener. [Kcal/mol] : 0.08348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-20258.342 E(kin)=2179.103 temperature=100.682 | | Etotal =-22437.444 grad(E)=18.382 E(BOND)=1449.985 E(ANGL)=1112.258 | | E(DIHE)=4120.847 E(IMPR)=260.737 E(VDW )=1412.115 E(ELEC)=-30901.730 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=101.870 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1025469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20910.552 E(kin)=2181.390 temperature=100.787 | | Etotal =-23091.942 grad(E)=16.494 E(BOND)=1329.378 E(ANGL)=901.780 | | E(DIHE)=4132.022 E(IMPR)=221.848 E(VDW )=1508.271 E(ELEC)=-31310.791 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=119.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20661.568 E(kin)=2243.155 temperature=103.641 | | Etotal =-22904.723 grad(E)=16.870 E(BOND)=1344.865 E(ANGL)=963.119 | | E(DIHE)=4124.876 E(IMPR)=225.394 E(VDW )=1445.146 E(ELEC)=-31119.596 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=104.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.241 E(kin)=37.968 temperature=1.754 | | Etotal =167.395 grad(E)=0.397 E(BOND)=30.052 E(ANGL)=46.172 | | E(DIHE)=5.577 E(IMPR)=9.564 E(VDW )=41.631 E(ELEC)=136.866 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=5.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21003.888 E(kin)=2159.398 temperature=99.771 | | Etotal =-23163.286 grad(E)=16.328 E(BOND)=1357.300 E(ANGL)=912.109 | | E(DIHE)=4118.289 E(IMPR)=216.375 E(VDW )=1662.409 E(ELEC)=-31536.635 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=101.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20961.244 E(kin)=2175.287 temperature=100.505 | | Etotal =-23136.531 grad(E)=16.307 E(BOND)=1317.499 E(ANGL)=909.688 | | E(DIHE)=4123.157 E(IMPR)=219.886 E(VDW )=1603.359 E(ELEC)=-31426.300 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=109.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.032 E(kin)=15.271 temperature=0.706 | | Etotal =27.599 grad(E)=0.114 E(BOND)=24.752 E(ANGL)=15.836 | | E(DIHE)=6.332 E(IMPR)=4.608 E(VDW )=41.701 E(ELEC)=71.483 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=4.712 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20811.406 E(kin)=2209.221 temperature=102.073 | | Etotal =-23020.627 grad(E)=16.589 E(BOND)=1331.182 E(ANGL)=936.404 | | E(DIHE)=4124.016 E(IMPR)=222.640 E(VDW )=1524.253 E(ELEC)=-31272.948 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=107.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=206.430 E(kin)=44.597 temperature=2.061 | | Etotal =166.809 grad(E)=0.405 E(BOND)=30.743 E(ANGL)=43.647 | | E(DIHE)=6.028 E(IMPR)=7.996 E(VDW )=89.409 E(ELEC)=188.249 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=5.863 | | 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 1027151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21026.647 E(kin)=2167.098 temperature=100.127 | | Etotal =-23193.744 grad(E)=16.179 E(BOND)=1323.347 E(ANGL)=923.927 | | E(DIHE)=4114.276 E(IMPR)=220.626 E(VDW )=1569.923 E(ELEC)=-31448.625 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=97.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21017.244 E(kin)=2167.215 temperature=100.132 | | Etotal =-23184.459 grad(E)=16.188 E(BOND)=1314.420 E(ANGL)=912.162 | | E(DIHE)=4126.324 E(IMPR)=211.764 E(VDW )=1648.731 E(ELEC)=-31504.405 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=101.014 | | 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)=7.421 E(kin)=10.212 temperature=0.472 | | Etotal =11.756 grad(E)=0.079 E(BOND)=18.366 E(ANGL)=13.545 | | E(DIHE)=5.150 E(IMPR)=5.991 E(VDW )=24.134 E(ELEC)=25.246 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20880.018 E(kin)=2195.219 temperature=101.426 | | Etotal =-23075.238 grad(E)=16.455 E(BOND)=1325.595 E(ANGL)=928.323 | | E(DIHE)=4124.786 E(IMPR)=219.015 E(VDW )=1565.745 E(ELEC)=-31350.100 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=105.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.532 E(kin)=41.866 temperature=1.934 | | Etotal =156.719 grad(E)=0.384 E(BOND)=28.372 E(ANGL)=38.233 | | E(DIHE)=5.852 E(IMPR)=8.993 E(VDW )=94.693 E(ELEC)=189.057 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20961.825 E(kin)=2153.685 temperature=99.507 | | Etotal =-23115.511 grad(E)=16.354 E(BOND)=1351.322 E(ANGL)=914.470 | | E(DIHE)=4105.428 E(IMPR)=228.351 E(VDW )=1555.723 E(ELEC)=-31385.165 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=108.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20988.710 E(kin)=2156.287 temperature=99.627 | | Etotal =-23144.996 grad(E)=16.227 E(BOND)=1310.478 E(ANGL)=921.020 | | E(DIHE)=4122.317 E(IMPR)=218.823 E(VDW )=1542.921 E(ELEC)=-31368.083 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=101.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.217 E(kin)=14.197 temperature=0.656 | | Etotal =22.363 grad(E)=0.116 E(BOND)=20.062 E(ANGL)=13.602 | | E(DIHE)=9.709 E(IMPR)=4.830 E(VDW )=10.067 E(ELEC)=25.069 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=4.574 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20907.191 E(kin)=2185.486 temperature=100.977 | | Etotal =-23092.677 grad(E)=16.398 E(BOND)=1321.816 E(ANGL)=926.497 | | E(DIHE)=4124.168 E(IMPR)=218.967 E(VDW )=1560.039 E(ELEC)=-31354.596 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=104.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.241 E(kin)=40.610 temperature=1.876 | | Etotal =139.492 grad(E)=0.352 E(BOND)=27.335 E(ANGL)=33.950 | | E(DIHE)=7.099 E(IMPR)=8.154 E(VDW )=82.753 E(ELEC)=164.392 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=6.255 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : 0.00503 0.00189 -0.00621 ang. mom. [amu A/ps] : -32375.69565 -69226.81367 73305.27436 kin. ener. [Kcal/mol] : 0.02926 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-21498.950 E(kin)=1616.561 temperature=74.690 | | Etotal =-23115.511 grad(E)=16.354 E(BOND)=1351.322 E(ANGL)=914.470 | | E(DIHE)=4105.428 E(IMPR)=228.351 E(VDW )=1555.723 E(ELEC)=-31385.165 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=108.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22087.149 E(kin)=1669.182 temperature=77.122 | | Etotal =-23756.332 grad(E)=14.276 E(BOND)=1186.984 E(ANGL)=800.304 | | E(DIHE)=4092.005 E(IMPR)=188.826 E(VDW )=1605.044 E(ELEC)=-31729.272 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=94.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21877.887 E(kin)=1695.601 temperature=78.342 | | Etotal =-23573.489 grad(E)=14.653 E(BOND)=1202.971 E(ANGL)=830.888 | | E(DIHE)=4097.000 E(IMPR)=196.734 E(VDW )=1529.584 E(ELEC)=-31535.582 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=99.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.122 E(kin)=43.703 temperature=2.019 | | Etotal =145.476 grad(E)=0.430 E(BOND)=28.885 E(ANGL)=22.363 | | E(DIHE)=5.986 E(IMPR)=7.996 E(VDW )=38.732 E(ELEC)=113.298 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=5.483 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1031299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22171.017 E(kin)=1627.118 temperature=75.178 | | Etotal =-23798.134 grad(E)=13.943 E(BOND)=1216.094 E(ANGL)=775.963 | | E(DIHE)=4112.447 E(IMPR)=180.345 E(VDW )=1713.552 E(ELEC)=-31898.177 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=96.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22145.684 E(kin)=1631.905 temperature=75.399 | | Etotal =-23777.590 grad(E)=14.110 E(BOND)=1181.107 E(ANGL)=794.420 | | E(DIHE)=4103.697 E(IMPR)=182.337 E(VDW )=1702.547 E(ELEC)=-31845.873 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=98.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.020 E(kin)=14.145 temperature=0.654 | | Etotal =17.498 grad(E)=0.128 E(BOND)=23.093 E(ANGL)=13.116 | | E(DIHE)=4.934 E(IMPR)=5.523 E(VDW )=44.385 E(ELEC)=66.798 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22011.786 E(kin)=1663.753 temperature=76.871 | | Etotal =-23675.539 grad(E)=14.381 E(BOND)=1192.039 E(ANGL)=812.654 | | E(DIHE)=4100.348 E(IMPR)=189.536 E(VDW )=1616.065 E(ELEC)=-31690.727 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=98.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.803 E(kin)=45.490 temperature=2.102 | | Etotal =145.427 grad(E)=0.417 E(BOND)=28.343 E(ANGL)=25.856 | | E(DIHE)=6.426 E(IMPR)=9.952 E(VDW )=95.991 E(ELEC)=180.885 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=4.677 | | 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 1032109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22194.286 E(kin)=1624.688 temperature=75.066 | | Etotal =-23818.974 grad(E)=14.092 E(BOND)=1179.028 E(ANGL)=775.358 | | E(DIHE)=4114.595 E(IMPR)=183.123 E(VDW )=1619.727 E(ELEC)=-31802.045 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=106.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22195.495 E(kin)=1626.667 temperature=75.157 | | Etotal =-23822.162 grad(E)=13.988 E(BOND)=1176.465 E(ANGL)=780.892 | | E(DIHE)=4109.928 E(IMPR)=183.541 E(VDW )=1664.911 E(ELEC)=-31847.116 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=103.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.362 E(kin)=10.863 temperature=0.502 | | Etotal =10.752 grad(E)=0.083 E(BOND)=19.486 E(ANGL)=11.291 | | E(DIHE)=2.428 E(IMPR)=4.565 E(VDW )=20.550 E(ELEC)=32.528 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=2.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22073.022 E(kin)=1651.391 temperature=76.300 | | Etotal =-23724.414 grad(E)=14.250 E(BOND)=1186.847 E(ANGL)=802.066 | | E(DIHE)=4103.541 E(IMPR)=187.537 E(VDW )=1632.347 E(ELEC)=-31742.857 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=100.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.079 E(kin)=41.527 temperature=1.919 | | Etotal =137.533 grad(E)=0.391 E(BOND)=26.758 E(ANGL)=26.690 | | E(DIHE)=7.063 E(IMPR)=8.997 E(VDW )=82.546 E(ELEC)=166.134 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=4.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22152.171 E(kin)=1599.992 temperature=73.925 | | Etotal =-23752.163 grad(E)=14.224 E(BOND)=1181.372 E(ANGL)=826.396 | | E(DIHE)=4108.424 E(IMPR)=186.300 E(VDW )=1609.819 E(ELEC)=-31770.970 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=99.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22184.846 E(kin)=1617.410 temperature=74.730 | | Etotal =-23802.256 grad(E)=14.008 E(BOND)=1171.251 E(ANGL)=781.270 | | E(DIHE)=4110.601 E(IMPR)=181.743 E(VDW )=1609.494 E(ELEC)=-31762.317 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=100.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.295 E(kin)=9.412 temperature=0.435 | | Etotal =20.256 grad(E)=0.090 E(BOND)=18.170 E(ANGL)=15.519 | | E(DIHE)=4.396 E(IMPR)=5.685 E(VDW )=9.548 E(ELEC)=21.449 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=6.185 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-22100.978 E(kin)=1642.896 temperature=75.907 | | Etotal =-23743.874 grad(E)=14.190 E(BOND)=1182.948 E(ANGL)=796.867 | | E(DIHE)=4105.306 E(IMPR)=186.089 E(VDW )=1626.634 E(ELEC)=-31747.722 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=100.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.504 E(kin)=39.141 temperature=1.808 | | Etotal =124.198 grad(E)=0.357 E(BOND)=25.791 E(ANGL)=25.992 | | E(DIHE)=7.183 E(IMPR)=8.666 E(VDW )=72.326 E(ELEC)=144.522 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.01406 0.01827 0.00004 ang. mom. [amu A/ps] : 90579.80926 -39526.60437 66768.04525 kin. ener. [Kcal/mol] : 0.23061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-22674.352 E(kin)=1077.810 temperature=49.798 | | Etotal =-23752.163 grad(E)=14.224 E(BOND)=1181.372 E(ANGL)=826.396 | | E(DIHE)=4108.424 E(IMPR)=186.300 E(VDW )=1609.819 E(ELEC)=-31770.970 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=99.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23270.930 E(kin)=1107.866 temperature=51.187 | | Etotal =-24378.795 grad(E)=11.678 E(BOND)=1054.663 E(ANGL)=675.869 | | E(DIHE)=4094.960 E(IMPR)=148.488 E(VDW )=1645.874 E(ELEC)=-32108.875 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=105.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23061.248 E(kin)=1154.987 temperature=53.364 | | Etotal =-24216.235 grad(E)=12.084 E(BOND)=1063.631 E(ANGL)=691.942 | | E(DIHE)=4100.410 E(IMPR)=157.835 E(VDW )=1608.694 E(ELEC)=-31941.353 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=97.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.815 E(kin)=43.638 temperature=2.016 | | Etotal =147.323 grad(E)=0.544 E(BOND)=28.863 E(ANGL)=31.475 | | E(DIHE)=3.953 E(IMPR)=9.240 E(VDW )=26.168 E(ELEC)=111.534 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=4.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23357.048 E(kin)=1086.407 temperature=50.196 | | Etotal =-24443.455 grad(E)=11.338 E(BOND)=1068.445 E(ANGL)=671.765 | | E(DIHE)=4104.804 E(IMPR)=144.251 E(VDW )=1772.575 E(ELEC)=-32301.114 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=91.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23326.998 E(kin)=1091.896 temperature=50.449 | | Etotal =-24418.894 grad(E)=11.433 E(BOND)=1043.973 E(ANGL)=659.189 | | E(DIHE)=4096.552 E(IMPR)=153.031 E(VDW )=1703.125 E(ELEC)=-32177.827 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=98.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.447 E(kin)=12.039 temperature=0.556 | | Etotal =22.064 grad(E)=0.187 E(BOND)=20.763 E(ANGL)=9.319 | | E(DIHE)=4.222 E(IMPR)=4.376 E(VDW )=34.374 E(ELEC)=66.162 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23194.123 E(kin)=1123.442 temperature=51.907 | | Etotal =-24317.565 grad(E)=11.758 E(BOND)=1053.802 E(ANGL)=675.565 | | E(DIHE)=4098.481 E(IMPR)=155.433 E(VDW )=1655.910 E(ELEC)=-32059.590 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=98.111 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.122 E(kin)=44.942 temperature=2.076 | | Etotal =146.161 grad(E)=0.521 E(BOND)=26.994 E(ANGL)=28.407 | | E(DIHE)=4.522 E(IMPR)=7.618 E(VDW )=56.236 E(ELEC)=149.628 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=4.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1035985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23352.836 E(kin)=1084.883 temperature=50.125 | | Etotal =-24437.719 grad(E)=11.266 E(BOND)=1037.305 E(ANGL)=666.421 | | E(DIHE)=4100.632 E(IMPR)=152.466 E(VDW )=1759.549 E(ELEC)=-32251.026 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=92.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23366.512 E(kin)=1081.476 temperature=49.968 | | Etotal =-24447.988 grad(E)=11.341 E(BOND)=1039.608 E(ANGL)=661.855 | | E(DIHE)=4102.768 E(IMPR)=148.394 E(VDW )=1793.872 E(ELEC)=-32295.969 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=96.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.374 E(kin)=9.361 temperature=0.432 | | Etotal =12.612 grad(E)=0.100 E(BOND)=18.243 E(ANGL)=9.444 | | E(DIHE)=3.180 E(IMPR)=3.960 E(VDW )=18.413 E(ELEC)=27.240 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23251.586 E(kin)=1109.453 temperature=51.260 | | Etotal =-24361.039 grad(E)=11.619 E(BOND)=1049.070 E(ANGL)=670.995 | | E(DIHE)=4099.910 E(IMPR)=153.087 E(VDW )=1701.897 E(ELEC)=-32138.383 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=97.669 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.400 E(kin)=42.037 temperature=1.942 | | Etotal =134.444 grad(E)=0.472 E(BOND)=25.328 E(ANGL)=24.687 | | E(DIHE)=4.592 E(IMPR)=7.411 E(VDW )=80.318 E(ELEC)=166.102 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=4.458 | | 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 1037244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23312.697 E(kin)=1070.586 temperature=49.465 | | Etotal =-24383.283 grad(E)=11.574 E(BOND)=1050.465 E(ANGL)=658.902 | | E(DIHE)=4109.025 E(IMPR)=158.455 E(VDW )=1672.243 E(ELEC)=-32133.303 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=96.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23342.609 E(kin)=1077.212 temperature=49.771 | | Etotal =-24419.821 grad(E)=11.408 E(BOND)=1037.992 E(ANGL)=667.959 | | E(DIHE)=4105.085 E(IMPR)=155.298 E(VDW )=1704.200 E(ELEC)=-32189.123 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=94.181 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.623 E(kin)=7.829 temperature=0.362 | | Etotal =17.686 grad(E)=0.071 E(BOND)=17.713 E(ANGL)=8.719 | | E(DIHE)=2.869 E(IMPR)=3.000 E(VDW )=27.408 E(ELEC)=41.759 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23274.342 E(kin)=1101.393 temperature=50.888 | | Etotal =-24375.734 grad(E)=11.567 E(BOND)=1046.301 E(ANGL)=670.236 | | E(DIHE)=4101.204 E(IMPR)=153.640 E(VDW )=1702.473 E(ELEC)=-32151.068 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=96.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.546 E(kin)=39.186 temperature=1.811 | | Etotal =119.509 grad(E)=0.420 E(BOND)=24.137 E(ANGL)=21.859 | | E(DIHE)=4.785 E(IMPR)=6.660 E(VDW )=70.902 E(ELEC)=147.007 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=4.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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 7261 SELRPN: 1477 atoms have been selected out of 7261 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 7261 SELRPN: 1477 atoms have been selected out of 7261 SELRPN: 1477 atoms have been selected out of 7261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 SELRPN: 7261 atoms have been selected out of 7261 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 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 SELRPN: 8 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 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 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 SELRPN: 26 atoms have been selected out of 7261 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 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 SELRPN: 2 atoms have been selected out of 7261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 170 atoms have been selected out of 7261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 SELRPN: 188 atoms have been selected out of 7261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7261 atoms have been selected out of 7261 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= 21783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 velocity [A/ps] : -0.00260 0.00396 0.00188 ang. mom. [amu A/ps] : -4486.28046 -28949.59012 15872.56670 kin. ener. [Kcal/mol] : 0.01126 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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)=-23843.106 E(kin)=540.177 temperature=24.958 | | Etotal =-24383.283 grad(E)=11.574 E(BOND)=1050.465 E(ANGL)=658.902 | | E(DIHE)=4109.025 E(IMPR)=158.455 E(VDW )=1672.243 E(ELEC)=-32133.303 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=96.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24441.267 E(kin)=562.608 temperature=25.994 | | Etotal =-25003.875 grad(E)=8.093 E(BOND)=915.734 E(ANGL)=536.982 | | E(DIHE)=4098.905 E(IMPR)=116.874 E(VDW )=1774.946 E(ELEC)=-32543.905 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=93.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24230.274 E(kin)=613.891 temperature=28.364 | | Etotal =-24844.164 grad(E)=8.766 E(BOND)=927.358 E(ANGL)=561.122 | | E(DIHE)=4103.657 E(IMPR)=127.648 E(VDW )=1687.326 E(ELEC)=-32347.622 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=92.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.299 E(kin)=43.087 temperature=1.991 | | Etotal =146.762 grad(E)=0.715 E(BOND)=23.544 E(ANGL)=26.008 | | E(DIHE)=3.068 E(IMPR)=8.011 E(VDW )=38.575 E(ELEC)=122.290 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=1.776 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24508.102 E(kin)=547.170 temperature=25.281 | | Etotal =-25055.272 grad(E)=7.720 E(BOND)=926.014 E(ANGL)=535.193 | | E(DIHE)=4096.666 E(IMPR)=116.586 E(VDW )=1860.489 E(ELEC)=-32683.085 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=88.850 | | 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)=-24481.105 E(kin)=548.690 temperature=25.351 | | Etotal =-25029.795 grad(E)=7.919 E(BOND)=906.157 E(ANGL)=533.051 | | E(DIHE)=4098.331 E(IMPR)=118.726 E(VDW )=1844.098 E(ELEC)=-32625.068 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=91.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.009 E(kin)=10.301 temperature=0.476 | | Etotal =17.941 grad(E)=0.220 E(BOND)=11.113 E(ANGL)=6.883 | | E(DIHE)=1.641 E(IMPR)=1.912 E(VDW )=27.386 E(ELEC)=42.345 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=2.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24355.689 E(kin)=581.291 temperature=26.858 | | Etotal =-24936.980 grad(E)=8.343 E(BOND)=916.758 E(ANGL)=547.086 | | E(DIHE)=4100.994 E(IMPR)=123.187 E(VDW )=1765.712 E(ELEC)=-32486.345 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=91.707 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.251 E(kin)=45.212 temperature=2.089 | | Etotal =139.804 grad(E)=0.678 E(BOND)=21.243 E(ANGL)=23.641 | | E(DIHE)=3.626 E(IMPR)=7.336 E(VDW )=85.226 E(ELEC)=166.187 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=2.325 | | 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 1040023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24502.776 E(kin)=552.676 temperature=25.535 | | Etotal =-25055.451 grad(E)=7.731 E(BOND)=907.186 E(ANGL)=526.019 | | E(DIHE)=4093.302 E(IMPR)=118.143 E(VDW )=1783.430 E(ELEC)=-32588.343 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=101.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24508.613 E(kin)=540.619 temperature=24.978 | | Etotal =-25049.232 grad(E)=7.822 E(BOND)=903.770 E(ANGL)=526.808 | | E(DIHE)=4097.216 E(IMPR)=119.550 E(VDW )=1824.429 E(ELEC)=-32618.392 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=93.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.957 E(kin)=6.796 temperature=0.314 | | Etotal =7.645 grad(E)=0.108 E(BOND)=9.724 E(ANGL)=4.915 | | E(DIHE)=2.583 E(IMPR)=1.936 E(VDW )=19.707 E(ELEC)=25.585 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=3.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24406.664 E(kin)=567.733 temperature=26.231 | | Etotal =-24974.397 grad(E)=8.169 E(BOND)=912.429 E(ANGL)=540.327 | | E(DIHE)=4099.734 E(IMPR)=121.975 E(VDW )=1785.284 E(ELEC)=-32530.361 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=92.207 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.897 E(kin)=41.782 temperature=1.930 | | Etotal =125.896 grad(E)=0.608 E(BOND)=19.232 E(ANGL)=21.726 | | E(DIHE)=3.763 E(IMPR)=6.330 E(VDW )=75.749 E(ELEC)=150.017 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=2.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24458.205 E(kin)=528.602 temperature=24.423 | | Etotal =-24986.807 grad(E)=8.196 E(BOND)=907.234 E(ANGL)=557.183 | | E(DIHE)=4092.797 E(IMPR)=125.324 E(VDW )=1727.477 E(ELEC)=-32492.934 | | E(HARM)=0.000 E(CDIH)=4.085 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)=-24484.765 E(kin)=535.313 temperature=24.733 | | Etotal =-25020.078 grad(E)=7.903 E(BOND)=901.228 E(ANGL)=531.722 | | E(DIHE)=4092.311 E(IMPR)=118.639 E(VDW )=1749.893 E(ELEC)=-32509.967 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=92.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.589 E(kin)=4.899 temperature=0.226 | | Etotal =16.459 grad(E)=0.096 E(BOND)=9.921 E(ANGL)=7.864 | | E(DIHE)=2.219 E(IMPR)=2.275 E(VDW )=20.108 E(ELEC)=32.190 | | E(HARM)=0.000 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24426.189 E(kin)=559.628 temperature=25.857 | | Etotal =-24985.818 grad(E)=8.102 E(BOND)=909.628 E(ANGL)=538.176 | | E(DIHE)=4097.879 E(IMPR)=121.141 E(VDW )=1776.436 E(ELEC)=-32525.262 | | E(HARM)=0.000 E(CDIH)=3.932 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.094 E(kin)=38.889 temperature=1.797 | | Etotal =111.114 grad(E)=0.542 E(BOND)=18.042 E(ANGL)=19.580 | | E(DIHE)=4.710 E(IMPR)=5.782 E(VDW )=68.113 E(ELEC)=131.209 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.96192 4.04563 -12.36358 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= 21783 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24986.807 grad(E)=8.196 E(BOND)=907.234 E(ANGL)=557.183 | | E(DIHE)=4092.797 E(IMPR)=125.324 E(VDW )=1727.477 E(ELEC)=-32492.934 | | E(HARM)=0.000 E(CDIH)=4.085 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24994.905 grad(E)=7.999 E(BOND)=903.489 E(ANGL)=553.797 | | E(DIHE)=4092.723 E(IMPR)=124.511 E(VDW )=1727.403 E(ELEC)=-32492.888 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=92.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-25058.862 grad(E)=6.310 E(BOND)=873.371 E(ANGL)=527.189 | | E(DIHE)=4092.100 E(IMPR)=118.533 E(VDW )=1726.792 E(ELEC)=-32492.475 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=91.840 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25156.280 grad(E)=4.517 E(BOND)=818.762 E(ANGL)=488.751 | | E(DIHE)=4090.463 E(IMPR)=116.649 E(VDW )=1725.479 E(ELEC)=-32491.028 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=91.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25190.883 grad(E)=5.792 E(BOND)=793.905 E(ANGL)=476.389 | | E(DIHE)=4090.972 E(IMPR)=122.440 E(VDW )=1723.028 E(ELEC)=-32491.644 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=90.887 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25195.046 grad(E)=4.219 E(BOND)=797.745 E(ANGL)=478.655 | | E(DIHE)=4090.795 E(IMPR)=111.514 E(VDW )=1723.581 E(ELEC)=-32491.495 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=90.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25236.720 grad(E)=2.618 E(BOND)=783.430 E(ANGL)=465.075 | | E(DIHE)=4090.844 E(IMPR)=103.114 E(VDW )=1720.894 E(ELEC)=-32493.874 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=90.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25239.095 grad(E)=3.162 E(BOND)=783.263 E(ANGL)=462.879 | | E(DIHE)=4090.906 E(IMPR)=104.547 E(VDW )=1720.178 E(ELEC)=-32494.596 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=90.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25249.988 grad(E)=4.546 E(BOND)=780.455 E(ANGL)=456.747 | | E(DIHE)=4090.980 E(IMPR)=109.546 E(VDW )=1717.796 E(ELEC)=-32498.828 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=90.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25254.960 grad(E)=2.685 E(BOND)=780.319 E(ANGL)=458.207 | | E(DIHE)=4090.881 E(IMPR)=100.897 E(VDW )=1718.602 E(ELEC)=-32497.308 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=90.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25271.920 grad(E)=1.999 E(BOND)=775.507 E(ANGL)=453.674 | | E(DIHE)=4090.896 E(IMPR)=98.093 E(VDW )=1717.196 E(ELEC)=-32500.434 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=89.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25277.081 grad(E)=2.942 E(BOND)=774.122 E(ANGL)=451.147 | | E(DIHE)=4091.029 E(IMPR)=100.958 E(VDW )=1716.015 E(ELEC)=-32503.350 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=89.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25297.471 grad(E)=3.091 E(BOND)=770.908 E(ANGL)=445.666 | | E(DIHE)=4090.356 E(IMPR)=100.331 E(VDW )=1713.481 E(ELEC)=-32510.525 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=89.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25297.596 grad(E)=2.860 E(BOND)=770.785 E(ANGL)=445.837 | | E(DIHE)=4090.385 E(IMPR)=99.412 E(VDW )=1713.638 E(ELEC)=-32510.007 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=89.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25312.144 grad(E)=3.073 E(BOND)=768.591 E(ANGL)=441.648 | | E(DIHE)=4090.338 E(IMPR)=101.515 E(VDW )=1711.748 E(ELEC)=-32517.851 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=88.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25313.111 grad(E)=2.391 E(BOND)=768.317 E(ANGL)=441.993 | | E(DIHE)=4090.316 E(IMPR)=98.567 E(VDW )=1712.063 E(ELEC)=-32516.290 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=88.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25329.356 grad(E)=1.687 E(BOND)=766.590 E(ANGL)=438.190 | | E(DIHE)=4090.189 E(IMPR)=95.772 E(VDW )=1710.934 E(ELEC)=-32522.781 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=88.640 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25334.691 grad(E)=2.381 E(BOND)=768.767 E(ANGL)=436.558 | | E(DIHE)=4090.287 E(IMPR)=97.071 E(VDW )=1710.122 E(ELEC)=-32529.165 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=88.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25354.996 grad(E)=2.963 E(BOND)=770.745 E(ANGL)=433.474 | | E(DIHE)=4090.698 E(IMPR)=98.350 E(VDW )=1707.893 E(ELEC)=-32547.327 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=88.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25355.049 grad(E)=2.816 E(BOND)=770.379 E(ANGL)=433.404 | | E(DIHE)=4090.668 E(IMPR)=97.803 E(VDW )=1707.967 E(ELEC)=-32546.449 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=88.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-25364.513 grad(E)=3.845 E(BOND)=776.351 E(ANGL)=434.509 | | E(DIHE)=4090.936 E(IMPR)=100.968 E(VDW )=1706.377 E(ELEC)=-32564.584 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=88.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25368.309 grad(E)=2.306 E(BOND)=772.914 E(ANGL)=433.322 | | E(DIHE)=4090.811 E(IMPR)=95.175 E(VDW )=1706.762 E(ELEC)=-32558.277 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=88.124 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25379.706 grad(E)=1.694 E(BOND)=773.008 E(ANGL)=431.252 | | E(DIHE)=4090.682 E(IMPR)=93.799 E(VDW )=1706.320 E(ELEC)=-32565.638 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=88.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-25380.697 grad(E)=2.179 E(BOND)=774.043 E(ANGL)=430.883 | | E(DIHE)=4090.663 E(IMPR)=95.137 E(VDW )=1706.236 E(ELEC)=-32568.534 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=88.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25388.614 grad(E)=2.198 E(BOND)=776.521 E(ANGL)=428.847 | | E(DIHE)=4090.712 E(IMPR)=94.980 E(VDW )=1706.046 E(ELEC)=-32576.774 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=88.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-25389.312 grad(E)=1.642 E(BOND)=775.419 E(ANGL)=428.977 | | E(DIHE)=4090.692 E(IMPR)=93.513 E(VDW )=1706.039 E(ELEC)=-32574.952 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=88.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25396.725 grad(E)=1.218 E(BOND)=774.334 E(ANGL)=427.435 | | E(DIHE)=4090.642 E(IMPR)=92.375 E(VDW )=1705.846 E(ELEC)=-32578.328 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=88.037 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-25399.419 grad(E)=1.807 E(BOND)=774.654 E(ANGL)=426.714 | | E(DIHE)=4090.695 E(IMPR)=93.622 E(VDW )=1705.783 E(ELEC)=-32581.925 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=88.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-25410.327 grad(E)=1.965 E(BOND)=773.340 E(ANGL)=425.797 | | E(DIHE)=4090.003 E(IMPR)=93.576 E(VDW )=1705.960 E(ELEC)=-32589.851 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=87.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25410.396 grad(E)=2.129 E(BOND)=773.438 E(ANGL)=425.867 | | E(DIHE)=4089.956 E(IMPR)=94.035 E(VDW )=1706.005 E(ELEC)=-32590.533 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=87.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25418.285 grad(E)=2.332 E(BOND)=772.864 E(ANGL)=426.213 | | E(DIHE)=4089.406 E(IMPR)=94.969 E(VDW )=1707.304 E(ELEC)=-32599.729 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=87.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25418.963 grad(E)=1.759 E(BOND)=772.540 E(ANGL)=425.856 | | E(DIHE)=4089.510 E(IMPR)=93.197 E(VDW )=1706.952 E(ELEC)=-32597.713 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=87.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25426.921 grad(E)=1.092 E(BOND)=770.692 E(ANGL)=424.665 | | E(DIHE)=4089.799 E(IMPR)=91.691 E(VDW )=1707.932 E(ELEC)=-32602.407 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=87.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25428.106 grad(E)=1.389 E(BOND)=770.818 E(ANGL)=424.556 | | E(DIHE)=4090.025 E(IMPR)=92.205 E(VDW )=1708.586 E(ELEC)=-32605.040 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=87.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25434.359 grad(E)=1.427 E(BOND)=769.156 E(ANGL)=423.254 | | E(DIHE)=4090.026 E(IMPR)=91.432 E(VDW )=1709.870 E(ELEC)=-32608.815 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=87.780 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25434.417 grad(E)=1.572 E(BOND)=769.127 E(ANGL)=423.212 | | E(DIHE)=4090.033 E(IMPR)=91.677 E(VDW )=1710.021 E(ELEC)=-32609.216 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=87.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25440.126 grad(E)=1.900 E(BOND)=768.239 E(ANGL)=422.078 | | E(DIHE)=4089.706 E(IMPR)=92.431 E(VDW )=1711.528 E(ELEC)=-32614.671 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=87.668 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25440.178 grad(E)=1.730 E(BOND)=768.221 E(ANGL)=422.113 | | E(DIHE)=4089.731 E(IMPR)=91.996 E(VDW )=1711.385 E(ELEC)=-32614.198 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=87.675 | | 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= 0.0002 ----------------------- | Etotal =-25447.367 grad(E)=1.395 E(BOND)=768.140 E(ANGL)=421.296 | | E(DIHE)=4089.664 E(IMPR)=91.345 E(VDW )=1713.106 E(ELEC)=-32621.170 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=87.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25447.837 grad(E)=1.764 E(BOND)=768.566 E(ANGL)=421.345 | | E(DIHE)=4089.657 E(IMPR)=92.137 E(VDW )=1713.731 E(ELEC)=-32623.455 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=87.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-25453.063 grad(E)=2.048 E(BOND)=770.566 E(ANGL)=421.720 | | E(DIHE)=4089.616 E(IMPR)=93.326 E(VDW )=1716.661 E(ELEC)=-32634.936 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=87.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25453.649 grad(E)=1.495 E(BOND)=769.767 E(ANGL)=421.439 | | E(DIHE)=4089.615 E(IMPR)=91.782 E(VDW )=1715.910 E(ELEC)=-32632.178 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=87.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25459.754 grad(E)=0.988 E(BOND)=770.129 E(ANGL)=421.346 | | E(DIHE)=4089.036 E(IMPR)=91.263 E(VDW )=1717.640 E(ELEC)=-32639.104 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=87.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-25461.414 grad(E)=1.309 E(BOND)=771.716 E(ANGL)=422.001 | | E(DIHE)=4088.582 E(IMPR)=92.119 E(VDW )=1719.249 E(ELEC)=-32645.031 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=86.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25466.689 grad(E)=1.662 E(BOND)=772.709 E(ANGL)=421.160 | | E(DIHE)=4088.180 E(IMPR)=92.794 E(VDW )=1721.954 E(ELEC)=-32653.070 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=86.727 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-25466.757 grad(E)=1.488 E(BOND)=772.462 E(ANGL)=421.160 | | E(DIHE)=4088.215 E(IMPR)=92.386 E(VDW )=1721.665 E(ELEC)=-32652.258 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=86.748 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25471.209 grad(E)=1.628 E(BOND)=773.613 E(ANGL)=420.125 | | E(DIHE)=4088.186 E(IMPR)=92.416 E(VDW )=1724.291 E(ELEC)=-32659.124 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=86.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25471.337 grad(E)=1.379 E(BOND)=773.286 E(ANGL)=420.174 | | E(DIHE)=4088.187 E(IMPR)=91.940 E(VDW )=1723.898 E(ELEC)=-32658.145 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=86.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25476.077 grad(E)=1.098 E(BOND)=773.549 E(ANGL)=419.243 | | E(DIHE)=4088.290 E(IMPR)=91.431 E(VDW )=1725.823 E(ELEC)=-32663.579 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=86.304 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-25476.286 grad(E)=1.336 E(BOND)=773.860 E(ANGL)=419.144 | | E(DIHE)=4088.328 E(IMPR)=91.880 E(VDW )=1726.348 E(ELEC)=-32664.982 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=86.251 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-25479.790 grad(E)=1.664 E(BOND)=774.201 E(ANGL)=419.228 | | E(DIHE)=4088.123 E(IMPR)=92.424 E(VDW )=1728.823 E(ELEC)=-32671.726 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=86.142 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25480.015 grad(E)=1.310 E(BOND)=773.970 E(ANGL)=419.095 | | E(DIHE)=4088.159 E(IMPR)=91.717 E(VDW )=1728.317 E(ELEC)=-32670.399 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=86.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25484.367 grad(E)=1.066 E(BOND)=773.514 E(ANGL)=419.491 | | E(DIHE)=4087.781 E(IMPR)=91.051 E(VDW )=1730.150 E(ELEC)=-32675.459 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=86.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-25484.575 grad(E)=1.308 E(BOND)=773.618 E(ANGL)=419.751 | | E(DIHE)=4087.688 E(IMPR)=91.414 E(VDW )=1730.675 E(ELEC)=-32676.831 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=86.210 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-25488.573 grad(E)=1.499 E(BOND)=772.669 E(ANGL)=419.867 | | E(DIHE)=4087.667 E(IMPR)=91.541 E(VDW )=1732.924 E(ELEC)=-32682.276 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=86.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25488.633 grad(E)=1.329 E(BOND)=772.671 E(ANGL)=419.784 | | E(DIHE)=4087.667 E(IMPR)=91.229 E(VDW )=1732.668 E(ELEC)=-32681.688 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=86.292 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25492.827 grad(E)=0.966 E(BOND)=771.716 E(ANGL)=419.143 | | E(DIHE)=4087.994 E(IMPR)=90.486 E(VDW )=1734.492 E(ELEC)=-32685.823 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=86.418 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-25492.831 grad(E)=0.999 E(BOND)=771.720 E(ANGL)=419.145 | | E(DIHE)=4088.008 E(IMPR)=90.533 E(VDW )=1734.559 E(ELEC)=-32685.966 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=86.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25496.138 grad(E)=0.698 E(BOND)=770.891 E(ANGL)=418.091 | | E(DIHE)=4088.111 E(IMPR)=90.326 E(VDW )=1735.721 E(ELEC)=-32688.679 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=86.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25496.740 grad(E)=0.951 E(BOND)=770.914 E(ANGL)=417.732 | | E(DIHE)=4088.196 E(IMPR)=90.730 E(VDW )=1736.512 E(ELEC)=-32690.426 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=86.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-25499.413 grad(E)=1.362 E(BOND)=771.672 E(ANGL)=417.708 | | E(DIHE)=4088.125 E(IMPR)=91.112 E(VDW )=1738.515 E(ELEC)=-32696.324 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=87.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25499.584 grad(E)=1.077 E(BOND)=771.360 E(ANGL)=417.618 | | E(DIHE)=4088.133 E(IMPR)=90.627 E(VDW )=1738.106 E(ELEC)=-32695.164 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=86.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25502.394 grad(E)=1.096 E(BOND)=772.212 E(ANGL)=417.516 | | E(DIHE)=4088.313 E(IMPR)=90.150 E(VDW )=1739.972 E(ELEC)=-32700.515 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=87.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-25502.395 grad(E)=1.083 E(BOND)=772.195 E(ANGL)=417.512 | | E(DIHE)=4088.311 E(IMPR)=90.135 E(VDW )=1739.949 E(ELEC)=-32700.452 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=87.290 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-25505.731 grad(E)=0.930 E(BOND)=772.683 E(ANGL)=416.432 | | E(DIHE)=4088.647 E(IMPR)=89.684 E(VDW )=1742.124 E(ELEC)=-32705.667 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=87.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-25505.852 grad(E)=1.117 E(BOND)=772.948 E(ANGL)=416.287 | | E(DIHE)=4088.729 E(IMPR)=89.938 E(VDW )=1742.642 E(ELEC)=-32706.864 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=87.736 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-25507.962 grad(E)=1.488 E(BOND)=773.775 E(ANGL)=414.899 | | E(DIHE)=4088.913 E(IMPR)=90.771 E(VDW )=1745.704 E(ELEC)=-32713.057 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=88.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-25508.340 grad(E)=1.024 E(BOND)=773.362 E(ANGL)=415.168 | | E(DIHE)=4088.857 E(IMPR)=89.909 E(VDW )=1744.824 E(ELEC)=-32711.322 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=88.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25510.830 grad(E)=0.813 E(BOND)=773.765 E(ANGL)=414.581 | | E(DIHE)=4088.817 E(IMPR)=89.517 E(VDW )=1746.726 E(ELEC)=-32715.336 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=88.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25510.925 grad(E)=0.976 E(BOND)=773.982 E(ANGL)=414.520 | | E(DIHE)=4088.812 E(IMPR)=89.698 E(VDW )=1747.189 E(ELEC)=-32716.287 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=88.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-25512.976 grad(E)=1.191 E(BOND)=774.833 E(ANGL)=414.629 | | E(DIHE)=4088.670 E(IMPR)=89.766 E(VDW )=1749.584 E(ELEC)=-32721.735 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=88.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25513.010 grad(E)=1.051 E(BOND)=774.692 E(ANGL)=414.587 | | E(DIHE)=4088.685 E(IMPR)=89.578 E(VDW )=1749.308 E(ELEC)=-32721.120 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=88.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25515.644 grad(E)=0.697 E(BOND)=775.401 E(ANGL)=414.814 | | E(DIHE)=4088.466 E(IMPR)=89.089 E(VDW )=1751.567 E(ELEC)=-32726.376 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=88.726 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-25515.841 grad(E)=0.868 E(BOND)=775.854 E(ANGL)=415.019 | | E(DIHE)=4088.394 E(IMPR)=89.292 E(VDW )=1752.397 E(ELEC)=-32728.252 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=88.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25518.400 grad(E)=0.655 E(BOND)=775.580 E(ANGL)=414.607 | | E(DIHE)=4088.213 E(IMPR)=89.018 E(VDW )=1754.898 E(ELEC)=-32732.374 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=88.939 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-25518.703 grad(E)=0.876 E(BOND)=775.738 E(ANGL)=414.593 | | E(DIHE)=4088.133 E(IMPR)=89.280 E(VDW )=1756.132 E(ELEC)=-32734.357 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=89.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25520.414 grad(E)=1.462 E(BOND)=774.917 E(ANGL)=413.840 | | E(DIHE)=4088.148 E(IMPR)=90.440 E(VDW )=1759.893 E(ELEC)=-32739.461 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=89.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-25520.744 grad(E)=1.012 E(BOND)=774.991 E(ANGL)=413.948 | | E(DIHE)=4088.137 E(IMPR)=89.589 E(VDW )=1758.794 E(ELEC)=-32737.999 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=89.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25522.719 grad(E)=0.915 E(BOND)=774.317 E(ANGL)=413.461 | | E(DIHE)=4088.250 E(IMPR)=89.628 E(VDW )=1761.540 E(ELEC)=-32741.630 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=89.101 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25522.721 grad(E)=0.886 E(BOND)=774.325 E(ANGL)=413.468 | | E(DIHE)=4088.246 E(IMPR)=89.587 E(VDW )=1761.453 E(ELEC)=-32741.517 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=89.100 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-25524.589 grad(E)=0.690 E(BOND)=773.923 E(ANGL)=413.362 | | E(DIHE)=4088.258 E(IMPR)=89.353 E(VDW )=1763.606 E(ELEC)=-32744.795 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=89.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-25524.694 grad(E)=0.857 E(BOND)=773.912 E(ANGL)=413.392 | | E(DIHE)=4088.266 E(IMPR)=89.546 E(VDW )=1764.263 E(ELEC)=-32745.777 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=89.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25526.407 grad(E)=0.826 E(BOND)=773.795 E(ANGL)=413.751 | | E(DIHE)=4088.263 E(IMPR)=89.589 E(VDW )=1767.075 E(ELEC)=-32750.675 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=89.086 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25526.415 grad(E)=0.770 E(BOND)=773.776 E(ANGL)=413.711 | | E(DIHE)=4088.263 E(IMPR)=89.514 E(VDW )=1766.888 E(ELEC)=-32750.355 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=89.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25528.157 grad(E)=0.624 E(BOND)=773.475 E(ANGL)=413.858 | | E(DIHE)=4088.344 E(IMPR)=89.317 E(VDW )=1769.122 E(ELEC)=-32754.062 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=89.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-25528.275 grad(E)=0.792 E(BOND)=773.501 E(ANGL)=413.985 | | E(DIHE)=4088.376 E(IMPR)=89.488 E(VDW )=1769.884 E(ELEC)=-32755.308 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=89.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-25529.759 grad(E)=1.069 E(BOND)=773.085 E(ANGL)=413.886 | | E(DIHE)=4088.496 E(IMPR)=89.988 E(VDW )=1773.022 E(ELEC)=-32759.855 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=88.923 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25529.822 grad(E)=0.879 E(BOND)=773.098 E(ANGL)=413.863 | | E(DIHE)=4088.474 E(IMPR)=89.700 E(VDW )=1772.488 E(ELEC)=-32759.092 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=88.937 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25531.736 grad(E)=0.606 E(BOND)=772.878 E(ANGL)=413.719 | | E(DIHE)=4088.532 E(IMPR)=89.407 E(VDW )=1775.209 E(ELEC)=-32762.983 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=88.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25531.851 grad(E)=0.746 E(BOND)=772.933 E(ANGL)=413.759 | | E(DIHE)=4088.556 E(IMPR)=89.560 E(VDW )=1776.071 E(ELEC)=-32764.193 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=88.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-25533.791 grad(E)=0.563 E(BOND)=773.341 E(ANGL)=413.600 | | E(DIHE)=4088.447 E(IMPR)=89.460 E(VDW )=1778.614 E(ELEC)=-32768.733 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=88.772 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-25534.029 grad(E)=0.755 E(BOND)=773.766 E(ANGL)=413.671 | | E(DIHE)=4088.401 E(IMPR)=89.700 E(VDW )=1779.891 E(ELEC)=-32770.967 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=88.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-25535.017 grad(E)=1.315 E(BOND)=775.439 E(ANGL)=413.580 | | E(DIHE)=4088.608 E(IMPR)=90.994 E(VDW )=1783.808 E(ELEC)=-32778.915 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=88.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-25535.437 grad(E)=0.807 E(BOND)=774.708 E(ANGL)=413.516 | | E(DIHE)=4088.530 E(IMPR)=90.035 E(VDW )=1782.408 E(ELEC)=-32776.110 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=88.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25536.933 grad(E)=0.719 E(BOND)=775.582 E(ANGL)=413.387 | | E(DIHE)=4088.793 E(IMPR)=90.081 E(VDW )=1785.034 E(ELEC)=-32781.220 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=88.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25536.938 grad(E)=0.764 E(BOND)=775.662 E(ANGL)=413.393 | | E(DIHE)=4088.811 E(IMPR)=90.135 E(VDW )=1785.209 E(ELEC)=-32781.556 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=88.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-25538.181 grad(E)=0.872 E(BOND)=775.916 E(ANGL)=413.324 | | E(DIHE)=4088.805 E(IMPR)=90.249 E(VDW )=1787.721 E(ELEC)=-32785.633 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=88.702 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-25538.188 grad(E)=0.808 E(BOND)=775.881 E(ANGL)=413.318 | | E(DIHE)=4088.805 E(IMPR)=90.175 E(VDW )=1787.540 E(ELEC)=-32785.343 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=88.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25539.771 grad(E)=0.570 E(BOND)=775.699 E(ANGL)=413.181 | | E(DIHE)=4088.641 E(IMPR)=89.773 E(VDW )=1789.981 E(ELEC)=-32788.580 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=88.727 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-25539.892 grad(E)=0.720 E(BOND)=775.754 E(ANGL)=413.208 | | E(DIHE)=4088.587 E(IMPR)=89.856 E(VDW )=1790.879 E(ELEC)=-32789.751 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=88.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25541.597 grad(E)=0.581 E(BOND)=775.622 E(ANGL)=412.821 | | E(DIHE)=4088.663 E(IMPR)=89.603 E(VDW )=1793.595 E(ELEC)=-32793.498 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=88.690 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-25541.719 grad(E)=0.743 E(BOND)=775.708 E(ANGL)=412.765 | | E(DIHE)=4088.700 E(IMPR)=89.745 E(VDW )=1794.558 E(ELEC)=-32794.804 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=88.675 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-25542.917 grad(E)=1.098 E(BOND)=776.159 E(ANGL)=412.765 | | E(DIHE)=4088.896 E(IMPR)=90.353 E(VDW )=1798.089 E(ELEC)=-32800.607 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=88.578 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-25543.078 grad(E)=0.794 E(BOND)=775.948 E(ANGL)=412.701 | | E(DIHE)=4088.843 E(IMPR)=89.911 E(VDW )=1797.174 E(ELEC)=-32799.122 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=88.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25544.457 grad(E)=0.639 E(BOND)=776.251 E(ANGL)=412.963 | | E(DIHE)=4088.919 E(IMPR)=89.808 E(VDW )=1799.765 E(ELEC)=-32803.466 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=88.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-25544.458 grad(E)=0.649 E(BOND)=776.260 E(ANGL)=412.970 | | E(DIHE)=4088.920 E(IMPR)=89.818 E(VDW )=1799.805 E(ELEC)=-32803.533 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=88.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-25545.729 grad(E)=0.507 E(BOND)=775.942 E(ANGL)=412.980 | | E(DIHE)=4088.887 E(IMPR)=89.513 E(VDW )=1801.666 E(ELEC)=-32805.977 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=88.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-25545.948 grad(E)=0.716 E(BOND)=775.921 E(ANGL)=413.094 | | E(DIHE)=4088.872 E(IMPR)=89.572 E(VDW )=1802.834 E(ELEC)=-32807.489 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=88.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-25546.677 grad(E)=1.119 E(BOND)=775.509 E(ANGL)=413.102 | | E(DIHE)=4088.719 E(IMPR)=89.978 E(VDW )=1805.900 E(ELEC)=-32811.109 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=88.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-25546.934 grad(E)=0.701 E(BOND)=775.576 E(ANGL)=413.047 | | E(DIHE)=4088.768 E(IMPR)=89.478 E(VDW )=1804.856 E(ELEC)=-32809.888 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=88.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-25548.184 grad(E)=0.547 E(BOND)=775.271 E(ANGL)=412.943 | | E(DIHE)=4088.644 E(IMPR)=89.381 E(VDW )=1806.821 E(ELEC)=-32812.394 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=88.247 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25548.325 grad(E)=0.733 E(BOND)=775.253 E(ANGL)=412.973 | | E(DIHE)=4088.589 E(IMPR)=89.549 E(VDW )=1807.750 E(ELEC)=-32813.562 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=88.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-25549.265 grad(E)=0.911 E(BOND)=775.741 E(ANGL)=413.202 | | E(DIHE)=4088.474 E(IMPR)=89.839 E(VDW )=1810.609 E(ELEC)=-32818.154 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=88.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-25549.375 grad(E)=0.665 E(BOND)=775.565 E(ANGL)=413.109 | | E(DIHE)=4088.500 E(IMPR)=89.533 E(VDW )=1809.903 E(ELEC)=-32817.031 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=88.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25550.631 grad(E)=0.444 E(BOND)=776.106 E(ANGL)=413.169 | | E(DIHE)=4088.413 E(IMPR)=89.400 E(VDW )=1811.669 E(ELEC)=-32820.398 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=88.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25550.946 grad(E)=0.596 E(BOND)=776.783 E(ANGL)=413.379 | | E(DIHE)=4088.350 E(IMPR)=89.547 E(VDW )=1813.121 E(ELEC)=-32823.124 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=88.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25552.328 grad(E)=0.614 E(BOND)=777.403 E(ANGL)=413.121 | | E(DIHE)=4088.262 E(IMPR)=89.585 E(VDW )=1815.742 E(ELEC)=-32827.507 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=88.194 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-25552.342 grad(E)=0.677 E(BOND)=777.510 E(ANGL)=413.118 | | E(DIHE)=4088.254 E(IMPR)=89.653 E(VDW )=1816.031 E(ELEC)=-32827.984 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=88.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-25553.123 grad(E)=1.022 E(BOND)=778.107 E(ANGL)=412.993 | | E(DIHE)=4088.143 E(IMPR)=89.881 E(VDW )=1819.081 E(ELEC)=-32832.464 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=88.259 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-25553.311 grad(E)=0.679 E(BOND)=777.846 E(ANGL)=412.980 | | E(DIHE)=4088.174 E(IMPR)=89.530 E(VDW )=1818.142 E(ELEC)=-32831.097 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=88.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25554.462 grad(E)=0.542 E(BOND)=778.083 E(ANGL)=412.965 | | E(DIHE)=4088.171 E(IMPR)=89.295 E(VDW )=1820.154 E(ELEC)=-32834.238 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=88.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-25554.505 grad(E)=0.649 E(BOND)=778.196 E(ANGL)=412.994 | | E(DIHE)=4088.173 E(IMPR)=89.363 E(VDW )=1820.628 E(ELEC)=-32834.967 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=88.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-25555.618 grad(E)=0.707 E(BOND)=778.541 E(ANGL)=413.308 | | E(DIHE)=4088.250 E(IMPR)=89.205 E(VDW )=1822.826 E(ELEC)=-32838.882 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=88.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25555.619 grad(E)=0.725 E(BOND)=778.555 E(ANGL)=413.320 | | E(DIHE)=4088.253 E(IMPR)=89.218 E(VDW )=1822.883 E(ELEC)=-32838.981 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=88.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25556.682 grad(E)=0.685 E(BOND)=778.886 E(ANGL)=413.688 | | E(DIHE)=4088.438 E(IMPR)=89.033 E(VDW )=1825.113 E(ELEC)=-32843.033 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=88.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-25556.684 grad(E)=0.654 E(BOND)=778.862 E(ANGL)=413.665 | | E(DIHE)=4088.429 E(IMPR)=89.010 E(VDW )=1825.015 E(ELEC)=-32842.856 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=88.357 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-25557.751 grad(E)=0.551 E(BOND)=778.772 E(ANGL)=413.577 | | E(DIHE)=4088.574 E(IMPR)=88.948 E(VDW )=1826.830 E(ELEC)=-32845.673 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=88.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-25557.810 grad(E)=0.687 E(BOND)=778.804 E(ANGL)=413.589 | | E(DIHE)=4088.619 E(IMPR)=89.076 E(VDW )=1827.372 E(ELEC)=-32846.504 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=88.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25558.840 grad(E)=0.629 E(BOND)=778.550 E(ANGL)=413.412 | | E(DIHE)=4088.609 E(IMPR)=89.277 E(VDW )=1829.754 E(ELEC)=-32849.672 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=88.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-25558.847 grad(E)=0.578 E(BOND)=778.551 E(ANGL)=413.414 | | E(DIHE)=4088.609 E(IMPR)=89.207 E(VDW )=1829.567 E(ELEC)=-32849.426 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=88.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25559.877 grad(E)=0.398 E(BOND)=778.180 E(ANGL)=413.341 | | E(DIHE)=4088.610 E(IMPR)=89.132 E(VDW )=1831.106 E(ELEC)=-32851.424 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=88.373 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-25560.074 grad(E)=0.540 E(BOND)=778.095 E(ANGL)=413.387 | | E(DIHE)=4088.619 E(IMPR)=89.279 E(VDW )=1832.147 E(ELEC)=-32852.757 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=88.366 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-25561.175 grad(E)=0.614 E(BOND)=778.045 E(ANGL)=413.383 | | E(DIHE)=4088.785 E(IMPR)=89.324 E(VDW )=1834.603 E(ELEC)=-32856.480 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=88.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25561.176 grad(E)=0.633 E(BOND)=778.052 E(ANGL)=413.389 | | E(DIHE)=4088.791 E(IMPR)=89.342 E(VDW )=1834.680 E(ELEC)=-32856.595 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=88.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-25561.921 grad(E)=0.853 E(BOND)=778.344 E(ANGL)=413.461 | | E(DIHE)=4088.972 E(IMPR)=89.428 E(VDW )=1837.323 E(ELEC)=-32860.638 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=88.353 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-25562.009 grad(E)=0.626 E(BOND)=778.224 E(ANGL)=413.411 | | E(DIHE)=4088.926 E(IMPR)=89.228 E(VDW )=1836.672 E(ELEC)=-32859.651 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=88.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25562.968 grad(E)=0.530 E(BOND)=778.384 E(ANGL)=413.256 | | E(DIHE)=4089.061 E(IMPR)=89.127 E(VDW )=1838.611 E(ELEC)=-32862.563 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=88.323 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-25562.998 grad(E)=0.627 E(BOND)=778.457 E(ANGL)=413.248 | | E(DIHE)=4089.092 E(IMPR)=89.203 E(VDW )=1839.020 E(ELEC)=-32863.170 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=88.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25563.870 grad(E)=0.694 E(BOND)=778.697 E(ANGL)=412.864 | | E(DIHE)=4089.145 E(IMPR)=89.453 E(VDW )=1841.386 E(ELEC)=-32866.497 | | E(HARM)=0.000 E(CDIH)=2.803 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-25563.882 grad(E)=0.618 E(BOND)=778.650 E(ANGL)=412.891 | | E(DIHE)=4089.139 E(IMPR)=89.362 E(VDW )=1841.136 E(ELEC)=-32866.148 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=88.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25564.829 grad(E)=0.521 E(BOND)=778.870 E(ANGL)=412.569 | | E(DIHE)=4089.091 E(IMPR)=89.427 E(VDW )=1843.220 E(ELEC)=-32868.998 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=88.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25564.838 grad(E)=0.574 E(BOND)=778.915 E(ANGL)=412.548 | | E(DIHE)=4089.087 E(IMPR)=89.488 E(VDW )=1843.449 E(ELEC)=-32869.308 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=88.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25565.743 grad(E)=0.563 E(BOND)=779.273 E(ANGL)=412.567 | | E(DIHE)=4089.192 E(IMPR)=89.361 E(VDW )=1845.417 E(ELEC)=-32872.418 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=88.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25565.753 grad(E)=0.624 E(BOND)=779.336 E(ANGL)=412.585 | | E(DIHE)=4089.205 E(IMPR)=89.399 E(VDW )=1845.647 E(ELEC)=-32872.777 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=88.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25566.536 grad(E)=0.616 E(BOND)=779.938 E(ANGL)=412.985 | | E(DIHE)=4089.307 E(IMPR)=89.266 E(VDW )=1847.777 E(ELEC)=-32876.512 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=87.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25566.553 grad(E)=0.532 E(BOND)=779.839 E(ANGL)=412.920 | | E(DIHE)=4089.293 E(IMPR)=89.209 E(VDW )=1847.505 E(ELEC)=-32876.040 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=87.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25567.398 grad(E)=0.375 E(BOND)=780.046 E(ANGL)=413.106 | | E(DIHE)=4089.300 E(IMPR)=89.054 E(VDW )=1848.801 E(ELEC)=-32878.295 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=87.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-25567.622 grad(E)=0.523 E(BOND)=780.392 E(ANGL)=413.360 | | E(DIHE)=4089.311 E(IMPR)=89.113 E(VDW )=1849.906 E(ELEC)=-32880.195 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=87.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-25568.078 grad(E)=1.019 E(BOND)=780.650 E(ANGL)=413.301 | | E(DIHE)=4089.354 E(IMPR)=89.593 E(VDW )=1852.131 E(ELEC)=-32883.310 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=87.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-25568.283 grad(E)=0.628 E(BOND)=780.494 E(ANGL)=413.282 | | E(DIHE)=4089.337 E(IMPR)=89.170 E(VDW )=1851.330 E(ELEC)=-32882.198 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=87.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25569.061 grad(E)=0.443 E(BOND)=780.503 E(ANGL)=413.141 | | E(DIHE)=4089.360 E(IMPR)=88.948 E(VDW )=1852.757 E(ELEC)=-32883.902 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=87.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-25569.086 grad(E)=0.521 E(BOND)=780.540 E(ANGL)=413.134 | | E(DIHE)=4089.365 E(IMPR)=88.978 E(VDW )=1853.065 E(ELEC)=-32884.264 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=87.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25569.770 grad(E)=0.434 E(BOND)=780.414 E(ANGL)=413.139 | | E(DIHE)=4089.308 E(IMPR)=88.861 E(VDW )=1854.173 E(ELEC)=-32885.692 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=87.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-25569.811 grad(E)=0.546 E(BOND)=780.410 E(ANGL)=413.163 | | E(DIHE)=4089.291 E(IMPR)=88.932 E(VDW )=1854.525 E(ELEC)=-32886.141 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=87.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25570.557 grad(E)=0.480 E(BOND)=780.339 E(ANGL)=413.290 | | E(DIHE)=4089.227 E(IMPR)=88.928 E(VDW )=1855.985 E(ELEC)=-32888.295 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=87.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-25570.558 grad(E)=0.494 E(BOND)=780.342 E(ANGL)=413.297 | | E(DIHE)=4089.225 E(IMPR)=88.940 E(VDW )=1856.028 E(ELEC)=-32888.359 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=87.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25571.306 grad(E)=0.402 E(BOND)=780.287 E(ANGL)=413.254 | | E(DIHE)=4089.335 E(IMPR)=88.929 E(VDW )=1857.186 E(ELEC)=-32890.210 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=87.179 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-25571.347 grad(E)=0.499 E(BOND)=780.318 E(ANGL)=413.271 | | E(DIHE)=4089.369 E(IMPR)=89.020 E(VDW )=1857.531 E(ELEC)=-32890.755 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=87.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-25571.974 grad(E)=0.673 E(BOND)=780.190 E(ANGL)=413.298 | | E(DIHE)=4089.374 E(IMPR)=89.249 E(VDW )=1858.834 E(ELEC)=-32892.783 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=87.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-25572.001 grad(E)=0.552 E(BOND)=780.183 E(ANGL)=413.275 | | E(DIHE)=4089.372 E(IMPR)=89.128 E(VDW )=1858.609 E(ELEC)=-32892.436 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=87.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25572.673 grad(E)=0.454 E(BOND)=780.024 E(ANGL)=413.232 | | E(DIHE)=4089.425 E(IMPR)=89.095 E(VDW )=1859.595 E(ELEC)=-32893.941 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=87.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-25572.674 grad(E)=0.467 E(BOND)=780.024 E(ANGL)=413.234 | | E(DIHE)=4089.426 E(IMPR)=89.105 E(VDW )=1859.622 E(ELEC)=-32893.983 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=87.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25573.337 grad(E)=0.353 E(BOND)=779.926 E(ANGL)=413.111 | | E(DIHE)=4089.360 E(IMPR)=89.039 E(VDW )=1860.445 E(ELEC)=-32895.179 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=87.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-25573.460 grad(E)=0.496 E(BOND)=779.962 E(ANGL)=413.087 | | E(DIHE)=4089.320 E(IMPR)=89.131 E(VDW )=1860.992 E(ELEC)=-32895.961 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=87.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-25573.851 grad(E)=0.828 E(BOND)=780.476 E(ANGL)=413.193 | | E(DIHE)=4089.222 E(IMPR)=89.475 E(VDW )=1862.258 E(ELEC)=-32898.497 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=87.252 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-25573.983 grad(E)=0.527 E(BOND)=780.259 E(ANGL)=413.129 | | E(DIHE)=4089.254 E(IMPR)=89.179 E(VDW )=1861.830 E(ELEC)=-32897.650 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=87.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25574.606 grad(E)=0.409 E(BOND)=780.775 E(ANGL)=413.231 | | E(DIHE)=4089.296 E(IMPR)=89.055 E(VDW )=1862.613 E(ELEC)=-32899.562 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=87.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25574.630 grad(E)=0.489 E(BOND)=780.927 E(ANGL)=413.275 | | E(DIHE)=4089.308 E(IMPR)=89.093 E(VDW )=1862.799 E(ELEC)=-32900.009 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=87.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25575.190 grad(E)=0.479 E(BOND)=781.427 E(ANGL)=413.201 | | E(DIHE)=4089.349 E(IMPR)=89.039 E(VDW )=1863.594 E(ELEC)=-32901.830 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=87.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-25575.190 grad(E)=0.486 E(BOND)=781.436 E(ANGL)=413.201 | | E(DIHE)=4089.350 E(IMPR)=89.043 E(VDW )=1863.605 E(ELEC)=-32901.857 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=87.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25575.830 grad(E)=0.377 E(BOND)=781.596 E(ANGL)=412.804 | | E(DIHE)=4089.313 E(IMPR)=88.988 E(VDW )=1864.423 E(ELEC)=-32903.137 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=87.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25575.846 grad(E)=0.438 E(BOND)=781.654 E(ANGL)=412.747 | | E(DIHE)=4089.307 E(IMPR)=89.029 E(VDW )=1864.580 E(ELEC)=-32903.378 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=87.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-25576.482 grad(E)=0.389 E(BOND)=781.424 E(ANGL)=412.306 | | E(DIHE)=4089.460 E(IMPR)=89.031 E(VDW )=1865.351 E(ELEC)=-32904.403 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=87.575 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-25576.506 grad(E)=0.468 E(BOND)=781.404 E(ANGL)=412.224 | | E(DIHE)=4089.498 E(IMPR)=89.093 E(VDW )=1865.535 E(ELEC)=-32904.643 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=87.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-25576.914 grad(E)=0.727 E(BOND)=781.217 E(ANGL)=412.199 | | E(DIHE)=4089.568 E(IMPR)=89.309 E(VDW )=1866.452 E(ELEC)=-32906.137 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=87.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-25576.984 grad(E)=0.511 E(BOND)=781.236 E(ANGL)=412.184 | | E(DIHE)=4089.548 E(IMPR)=89.128 E(VDW )=1866.196 E(ELEC)=-32905.726 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=87.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-25577.547 grad(E)=0.377 E(BOND)=781.135 E(ANGL)=412.394 | | E(DIHE)=4089.531 E(IMPR)=89.050 E(VDW )=1866.761 E(ELEC)=-32906.943 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=87.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-25577.566 grad(E)=0.445 E(BOND)=781.137 E(ANGL)=412.455 | | E(DIHE)=4089.528 E(IMPR)=89.094 E(VDW )=1866.887 E(ELEC)=-32907.209 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=87.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1043095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-25578.101 grad(E)=0.408 E(BOND)=780.961 E(ANGL)=412.558 | | E(DIHE)=4089.572 E(IMPR)=89.036 E(VDW )=1867.301 E(ELEC)=-32908.200 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=87.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-25578.129 grad(E)=0.508 E(BOND)=780.941 E(ANGL)=412.607 | | E(DIHE)=4089.586 E(IMPR)=89.089 E(VDW )=1867.422 E(ELEC)=-32908.483 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=87.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25578.615 grad(E)=0.485 E(BOND)=780.671 E(ANGL)=412.611 | | E(DIHE)=4089.638 E(IMPR)=89.042 E(VDW )=1867.893 E(ELEC)=-32909.323 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=88.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25578.624 grad(E)=0.423 E(BOND)=780.690 E(ANGL)=412.602 | | E(DIHE)=4089.631 E(IMPR)=89.005 E(VDW )=1867.836 E(ELEC)=-32909.223 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=88.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25579.109 grad(E)=0.324 E(BOND)=780.407 E(ANGL)=412.482 | | E(DIHE)=4089.638 E(IMPR)=88.939 E(VDW )=1868.151 E(ELEC)=-32909.555 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=88.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-25579.216 grad(E)=0.464 E(BOND)=780.275 E(ANGL)=412.435 | | E(DIHE)=4089.646 E(IMPR)=89.010 E(VDW )=1868.389 E(ELEC)=-32909.798 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=88.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-25579.639 grad(E)=0.555 E(BOND)=780.334 E(ANGL)=412.355 | | E(DIHE)=4089.648 E(IMPR)=89.188 E(VDW )=1868.923 E(ELEC)=-32910.885 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=88.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-25579.676 grad(E)=0.420 E(BOND)=780.296 E(ANGL)=412.357 | | E(DIHE)=4089.647 E(IMPR)=89.062 E(VDW )=1868.803 E(ELEC)=-32910.644 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=88.111 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-25580.217 grad(E)=0.297 E(BOND)=780.575 E(ANGL)=412.278 | | E(DIHE)=4089.633 E(IMPR)=88.988 E(VDW )=1869.156 E(ELEC)=-32911.670 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=88.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-25580.337 grad(E)=0.410 E(BOND)=780.876 E(ANGL)=412.278 | | E(DIHE)=4089.626 E(IMPR)=89.046 E(VDW )=1869.425 E(ELEC)=-32912.428 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=88.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-25580.830 grad(E)=0.568 E(BOND)=781.313 E(ANGL)=412.124 | | E(DIHE)=4089.633 E(IMPR)=89.142 E(VDW )=1870.049 E(ELEC)=-32913.992 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=88.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-25580.854 grad(E)=0.463 E(BOND)=781.210 E(ANGL)=412.135 | | E(DIHE)=4089.629 E(IMPR)=89.062 E(VDW )=1869.938 E(ELEC)=-32913.718 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=88.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25581.225 grad(E)=0.590 E(BOND)=781.379 E(ANGL)=411.977 | | E(DIHE)=4089.665 E(IMPR)=89.106 E(VDW )=1870.440 E(ELEC)=-32914.695 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=88.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-25581.257 grad(E)=0.450 E(BOND)=781.321 E(ANGL)=411.999 | | E(DIHE)=4089.657 E(IMPR)=89.020 E(VDW )=1870.328 E(ELEC)=-32914.481 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=88.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-25581.730 grad(E)=0.323 E(BOND)=781.350 E(ANGL)=411.931 | | E(DIHE)=4089.602 E(IMPR)=88.867 E(VDW )=1870.652 E(ELEC)=-32915.004 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=88.147 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-25581.757 grad(E)=0.398 E(BOND)=781.389 E(ANGL)=411.930 | | E(DIHE)=4089.587 E(IMPR)=88.881 E(VDW )=1870.753 E(ELEC)=-32915.163 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=88.148 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25582.191 grad(E)=0.399 E(BOND)=781.537 E(ANGL)=411.985 | | E(DIHE)=4089.560 E(IMPR)=88.770 E(VDW )=1870.993 E(ELEC)=-32915.887 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=88.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-25582.198 grad(E)=0.449 E(BOND)=781.569 E(ANGL)=412.000 | | E(DIHE)=4089.556 E(IMPR)=88.787 E(VDW )=1871.026 E(ELEC)=-32915.985 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=88.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25582.656 grad(E)=0.372 E(BOND)=781.870 E(ANGL)=412.157 | | E(DIHE)=4089.696 E(IMPR)=88.574 E(VDW )=1871.211 E(ELEC)=-32917.011 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=88.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-25582.657 grad(E)=0.387 E(BOND)=781.888 E(ANGL)=412.167 | | E(DIHE)=4089.702 E(IMPR)=88.576 E(VDW )=1871.219 E(ELEC)=-32917.056 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=88.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25583.069 grad(E)=0.346 E(BOND)=781.933 E(ANGL)=412.229 | | E(DIHE)=4089.684 E(IMPR)=88.544 E(VDW )=1871.346 E(ELEC)=-32917.628 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=88.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-25583.091 grad(E)=0.429 E(BOND)=781.969 E(ANGL)=412.262 | | E(DIHE)=4089.680 E(IMPR)=88.590 E(VDW )=1871.385 E(ELEC)=-32917.792 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=88.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.021, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 22 THR HA set-j-atoms 22 THR HB R= 2.833 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.273 E(NOE)= 3.739 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.054 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.214 E(NOE)= 2.285 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.703 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.203 E(NOE)= 2.056 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.731 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.231 E(NOE)= 2.659 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.059 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.219 E(NOE)= 2.399 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.737 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.237 E(NOE)= 2.820 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.383 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.253 E(NOE)= 3.200 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.793 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.203 E(NOE)= 2.051 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 8 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 8 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (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 4 ========== set-i-atoms 22 THR HA set-j-atoms 22 THR HB R= 2.833 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.273 E(NOE)= 3.739 ========== spectrum 1 restraint 190 ========== set-i-atoms 19 GLU HG1 19 GLU HG2 set-j-atoms 21 ALA HB1 21 ALA HB2 21 ALA HB3 R= 4.240 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.140 E(NOE)= 0.984 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.054 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.214 E(NOE)= 2.285 ========== spectrum 1 restraint 416 ========== set-i-atoms 32 ARG HG1 32 ARG HG2 set-j-atoms 33 GLU HB1 33 GLU HB2 R= 4.357 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.127 E(NOE)= 0.808 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.617 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 541 ========== set-i-atoms 47 GLU HG2 set-j-atoms 48 GLN HN R= 4.745 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.175 E(NOE)= 1.525 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.624 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 868 ========== set-i-atoms 73 GLN HG1 73 GLN HG2 set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 4.451 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.151 E(NOE)= 1.147 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.187 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.107 E(NOE)= 0.577 ========== spectrum 1 restraint 961 ========== set-i-atoms 39 LEU HG set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.933 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 963 ========== set-i-atoms 63 PRO HD1 set-j-atoms 66 ILE HG12 R= 5.605 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.211 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.151 E(NOE)= 1.143 ========== 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= 4.425 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.703 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.203 E(NOE)= 2.056 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.349 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.129 E(NOE)= 0.835 ========== spectrum 1 restraint 1186 ========== set-i-atoms 73 GLN HA set-j-atoms 73 GLN HE22 R= 5.602 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.731 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.231 E(NOE)= 2.659 ========== spectrum 1 restraint 1453 ========== set-i-atoms 80 GLU HN set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 5.665 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.195 E(NOE)= 1.897 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.390 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.160 E(NOE)= 1.272 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.690 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.190 E(NOE)= 1.796 ========== spectrum 1 restraint 1538 ========== set-i-atoms 58 PHE HE1 58 PHE HE2 set-j-atoms 324 PRO HG1 R= 4.780 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.100 E(NOE)= 0.505 ========== spectrum 1 restraint 1552 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 56 GLU HB1 56 GLU HB2 R= 4.632 NOE= 0.00 (- 0.00/+ 4.50) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 1613 ========== set-i-atoms 17 HIS HD2 set-j-atoms 19 GLU HB2 R= 5.337 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.177 E(NOE)= 1.568 ========== 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= 3.690 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.180 E(NOE)= 1.622 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.059 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.219 E(NOE)= 2.399 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.636 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.136 E(NOE)= 0.930 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.614 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.114 E(NOE)= 0.647 ========== spectrum 1 restraint 2552 ========== set-i-atoms 310 ARG HA set-j-atoms 338 TRP HE1 R= 5.627 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.127 E(NOE)= 0.812 ========== spectrum 1 restraint 2575 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 set-j-atoms 335 CYS HB2 R= 5.194 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 2585 ========== set-i-atoms 363 PRO HD1 set-j-atoms 366 ILE HG12 R= 5.615 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.218 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.158 E(NOE)= 1.250 ========== 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= 4.449 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.139 E(NOE)= 0.971 ========== spectrum 1 restraint 2725 ========== set-i-atoms 341 PRO HD2 set-j-atoms 344 ARG HN R= 5.610 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.694 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.194 E(NOE)= 1.878 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.360 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.140 E(NOE)= 0.975 ========== spectrum 1 restraint 2808 ========== set-i-atoms 373 GLN HA set-j-atoms 373 GLN HE22 R= 5.638 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.138 E(NOE)= 0.955 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.647 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.147 E(NOE)= 1.087 ========== spectrum 1 restraint 3077 ========== set-i-atoms 380 GLU HN set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 5.649 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.179 E(NOE)= 1.599 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.737 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.237 E(NOE)= 2.820 ========== spectrum 1 restraint 3176 ========== set-i-atoms 24 PRO HG1 set-j-atoms 358 PHE HE1 358 PHE HE2 R= 4.782 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.383 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.253 E(NOE)= 3.200 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.458 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.071 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.121 E(NOE)= 0.726 ========== spectrum 1 restraint 3299 ========== set-i-atoms 62 LEU HB2 set-j-atoms 318 TYR HD1 318 TYR HD2 R= 4.909 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 3391 ========== set-i-atoms 24 PRO HD1 set-j-atoms 25 GLN HE21 25 GLN HE22 R= 5.485 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.145 E(NOE)= 1.058 ========== spectrum 1 restraint 3589 ========== set-i-atoms 49 MET HE1 49 MET HE2 49 MET HE3 set-j-atoms 346 LYS HE1 346 LYS HE2 R= 4.193 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.793 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.203 E(NOE)= 2.051 ========== spectrum 1 restraint 3830 ========== set-i-atoms 325 GLN HG1 325 GLN HG2 set-j-atoms 326 GLU HN R= 4.487 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 3930 ========== set-i-atoms 347 GLU HG1 347 GLU HG2 set-j-atoms 348 GLN HN R= 4.031 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.161 E(NOE)= 1.295 ========== spectrum 1 restraint 3938 ========== set-i-atoms 351 GLU HN set-j-atoms 351 GLU HG1 351 GLU HG2 R= 3.775 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.185 E(NOE)= 1.703 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 50 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 50 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 50.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.208223E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.413 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.412555 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 25 N | 25 CA ) 1.399 1.458 -0.059 0.866 250.000 ( 325 CD | 325 NE2 ) 1.270 1.328 -0.058 0.841 250.000 ( 337 CD | 337 NE2 ) 1.269 1.328 -0.059 0.866 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177987E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 114.704 120.002 -5.297 0.427 50.000 ( 10 HH21| 10 NH2 | 10 HH22) 113.955 120.002 -6.047 0.557 50.000 ( 11 HN | 11 N | 11 CA ) 113.477 119.237 -5.759 0.505 50.000 ( 11 CB | 11 CG | 11 HG ) 100.575 109.249 -8.674 1.146 50.000 ( 10 C | 11 N | 11 HN ) 124.423 119.249 5.174 0.408 50.000 ( 17 CD2 | 17 NE2 | 17 HE2 ) 118.611 125.505 -6.894 0.724 50.000 ( 19 HB2 | 19 CB | 19 CG ) 102.847 108.724 -5.877 0.526 50.000 ( 22 N | 22 CA | 22 CB ) 103.982 111.488 -7.506 4.290 250.000 ( 22 CA | 22 CB | 22 HB ) 98.090 108.278 -10.188 1.581 50.000 ( 22 CA | 22 CB | 22 CG2 ) 116.908 110.488 6.420 3.138 250.000 ( 40 HH11| 40 NH1 | 40 HH12) 112.255 120.002 -7.747 0.914 50.000 ( 40 HH21| 40 NH2 | 40 HH22) 113.315 120.002 -6.687 0.681 50.000 ( 47 CB | 47 CG | 47 HG2 ) 103.424 108.724 -5.300 0.428 50.000 ( 53 HN | 53 N | 53 CA ) 113.617 119.237 -5.620 0.481 50.000 ( 55 CA | 55 CB | 55 HB1 ) 102.756 109.283 -6.527 0.649 50.000 ( 62 CA | 62 CB | 62 HB2 ) 103.121 109.283 -6.162 0.578 50.000 ( 73 C | 74 N | 74 CA ) 127.133 121.654 5.479 2.286 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.143 120.002 -5.859 0.523 50.000 ( 310 HH21| 310 NH2 | 310 HH22) 114.393 120.002 -5.608 0.479 50.000 ( 311 HN | 311 N | 311 CA ) 113.262 119.237 -5.975 0.544 50.000 ( 311 CB | 311 CG | 311 HG ) 100.269 109.249 -8.980 1.228 50.000 ( 314 HH11| 314 NH1 | 314 HH12) 114.058 120.002 -5.943 0.538 50.000 ( 325 CA | 325 CB | 325 CG ) 119.537 114.059 5.478 2.285 250.000 ( 325 CB | 325 CG | 325 CD ) 118.027 112.594 5.433 2.248 250.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.885 120.002 -5.116 0.399 50.000 ( 337 HA | 337 CA | 337 C ) 114.339 108.991 5.347 0.436 50.000 ( 339 CG | 339 CD1 | 339 HD12) 104.124 109.473 -5.348 0.436 50.000 ( 339 CG | 339 CD2 | 339 HD23) 104.376 109.473 -5.097 0.396 50.000 ( 340 HH11| 340 NH1 | 340 HH12) 112.791 120.002 -7.211 0.792 50.000 ( 344 HH11| 344 NH1 | 344 HH12) 114.154 120.002 -5.848 0.521 50.000 ( 345 N | 345 CA | 345 HA ) 113.394 108.051 5.343 0.435 50.000 ( 347 C | 348 N | 348 HN ) 113.734 119.249 -5.515 0.463 50.000 ( 349 CG | 349 SD | 349 CE ) 95.688 100.899 -5.211 2.068 250.000 ( 353 CB | 353 CA | 353 C ) 115.883 110.109 5.773 2.538 250.000 ( 355 CA | 355 CB | 355 HB1 ) 103.521 109.283 -5.763 0.506 50.000 ( 362 CA | 362 CB | 362 HB2 ) 104.235 109.283 -5.049 0.388 50.000 ( 373 C | 374 N | 374 CA ) 126.952 121.654 5.298 2.137 250.000 ( 389 HH11| 389 NH1 | 389 HH12) 113.546 120.002 -6.456 0.635 50.000 ( 390 N | 390 CA | 390 C ) 116.481 111.140 5.341 2.172 250.000 ( 391 N | 391 CA | 391 CB ) 115.868 110.476 5.392 2.214 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 40 RMS deviation= 1.231 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.23119 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 40.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 174.542 180.000 5.458 0.907 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.228 180.000 5.772 1.015 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.756 180.000 6.244 1.188 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.521 180.000 5.479 0.914 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.961 180.000 -5.039 0.774 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.632 180.000 -5.368 0.878 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 174.469 180.000 5.531 0.932 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 172.749 180.000 7.251 1.601 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 173.822 180.000 6.178 1.162 100.000 0 ( 378 CA | 378 C | 379 N | 379 CA ) -174.526 180.000 -5.474 0.913 100.000 0 ( 384 CA | 384 C | 385 N | 385 CA ) -173.524 180.000 -6.476 1.278 100.000 0 ( 390 CA | 390 C | 391 N | 391 CA ) 169.176 180.000 10.824 3.569 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.114 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11392 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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 7261 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7261 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 356398 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6660.781 grad(E)=3.060 E(BOND)=80.711 E(ANGL)=355.291 | | E(DIHE)=817.936 E(IMPR)=88.590 E(VDW )=-773.253 E(ELEC)=-7320.873 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=88.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7261 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_13.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= 7261 current= 0 HEAP: maximum use= 3120935 current use= 822672 X-PLOR: total CPU time= 1503.1300 s X-PLOR: entry time at 16:28:39 21-Dec-05 X-PLOR: exit time at 16:53:44 21-Dec-05