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 16:24:13 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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_10." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4786.88 COOR>REMARK E-NOE_restraints: 163.202 COOR>REMARK E-CDIH_restraints: 2.40352 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.834357E-02 COOR>REMARK RMS-CDIH_restraints: 0.386571 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 3 11 67 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:11:41 created by user: COOR>ATOM 1 HA1 GLY 1 3.258 2.941 0.751 1.00 38.11 COOR>ATOM 2 HA2 GLY 1 4.172 4.264 1.462 1.00 38.11 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 19:28:12 $ X-PLOR>!$RCSfile: waterrefine10.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.597000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 2.311000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.133000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.840000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.390000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.667000 X-PLOR>evaluate ($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= 2959(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 5391(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3607(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 5607(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3049(MAXA= 36000) NBOND= 3043(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 226(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3697(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 5637(MAXT= 36000) NGRP= 442(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 5436(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3742(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 5652(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 5436(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3742(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 5652(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 3385(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 5533(MAXT= 36000) NGRP= 338(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4033(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 5749(MAXT= 36000) NGRP= 554(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3478(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 5564(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 5780(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3478(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 5564(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 5780(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3493(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 5569(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4141(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 5785(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3502(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 5572(MAXT= 36000) NGRP= 377(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4150(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 5788(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3502(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 5572(MAXT= 36000) NGRP= 377(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4150(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 5788(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3502(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 5572(MAXT= 36000) NGRP= 377(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4150(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 5788(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3544(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 5586(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4192(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 5802(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3421(MAXB= 36000) NTHETA= 5610(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 5826(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3421(MAXB= 36000) NTHETA= 5610(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 5826(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3619(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 5611(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4267(MAXA= 36000) NBOND= 3855(MAXB= 36000) NTHETA= 5827(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 5674(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4456(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 5890(MAXT= 36000) NGRP= 695(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3961(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 5725(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4609(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 5941(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 4249(MAXA= 36000) NBOND= 3843(MAXB= 36000) NTHETA= 5821(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 6037(MAXT= 36000) NGRP= 842(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4348(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 5854(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4996(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 6070(MAXT= 36000) NGRP= 875(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4384(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 5866(MAXT= 36000) NGRP= 671(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5032(MAXA= 36000) NBOND= 4365(MAXB= 36000) NTHETA= 6082(MAXT= 36000) NGRP= 887(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4531(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 5915(MAXT= 36000) NGRP= 720(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4463(MAXB= 36000) NTHETA= 6131(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 5951(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4535(MAXB= 36000) NTHETA= 6167(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4828(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 6014(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) 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= 5038(MAXA= 36000) NBOND= 4369(MAXB= 36000) NTHETA= 6084(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5686(MAXA= 36000) NBOND= 4801(MAXB= 36000) NTHETA= 6300(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5038(MAXA= 36000) NBOND= 4369(MAXB= 36000) NTHETA= 6084(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5686(MAXA= 36000) NBOND= 4801(MAXB= 36000) NTHETA= 6300(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5086(MAXA= 36000) NBOND= 4401(MAXB= 36000) NTHETA= 6100(MAXT= 36000) NGRP= 905(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4833(MAXB= 36000) NTHETA= 6316(MAXT= 36000) NGRP= 1121(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5314(MAXA= 36000) NBOND= 4553(MAXB= 36000) NTHETA= 6176(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5962(MAXA= 36000) NBOND= 4985(MAXB= 36000) NTHETA= 6392(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5371(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 6195(MAXT= 36000) NGRP= 1000(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6019(MAXA= 36000) NBOND= 5023(MAXB= 36000) NTHETA= 6411(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4593(MAXB= 36000) NTHETA= 6196(MAXT= 36000) NGRP= 1001(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6022(MAXA= 36000) NBOND= 5025(MAXB= 36000) NTHETA= 6412(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5620(MAXA= 36000) NBOND= 4757(MAXB= 36000) NTHETA= 6278(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6268(MAXA= 36000) NBOND= 5189(MAXB= 36000) NTHETA= 6494(MAXT= 36000) NGRP= 1299(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4803(MAXB= 36000) NTHETA= 6301(MAXT= 36000) NGRP= 1106(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6337(MAXA= 36000) NBOND= 5235(MAXB= 36000) NTHETA= 6517(MAXT= 36000) NGRP= 1322(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5821(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 6345(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6469(MAXA= 36000) NBOND= 5323(MAXB= 36000) NTHETA= 6561(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4961(MAXB= 36000) NTHETA= 6380(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5393(MAXB= 36000) NTHETA= 6596(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6118(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 6444(MAXT= 36000) NGRP= 1249(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6766(MAXA= 36000) NBOND= 5521(MAXB= 36000) NTHETA= 6660(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 5125(MAXB= 36000) NTHETA= 6462(MAXT= 36000) NGRP= 1267(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6820(MAXA= 36000) NBOND= 5557(MAXB= 36000) NTHETA= 6678(MAXT= 36000) NGRP= 1483(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6997(MAXA= 36000) NBOND= 5675(MAXB= 36000) NTHETA= 6737(MAXT= 36000) NGRP= 1542(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6364(MAXA= 36000) NBOND= 5253(MAXB= 36000) NTHETA= 6526(MAXT= 36000) NGRP= 1331(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7012(MAXA= 36000) NBOND= 5685(MAXB= 36000) NTHETA= 6742(MAXT= 36000) NGRP= 1547(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6481(MAXA= 36000) NBOND= 5331(MAXB= 36000) NTHETA= 6565(MAXT= 36000) NGRP= 1370(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7129(MAXA= 36000) NBOND= 5763(MAXB= 36000) NTHETA= 6781(MAXT= 36000) NGRP= 1586(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6670(MAXA= 36000) NBOND= 5457(MAXB= 36000) NTHETA= 6628(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7318(MAXA= 36000) NBOND= 5889(MAXB= 36000) NTHETA= 6844(MAXT= 36000) NGRP= 1649(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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= 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= 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= 6796(MAXA= 36000) NBOND= 5541(MAXB= 36000) NTHETA= 6670(MAXT= 36000) NGRP= 1475(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7444(MAXA= 36000) NBOND= 5973(MAXB= 36000) NTHETA= 6886(MAXT= 36000) NGRP= 1691(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6796(MAXA= 36000) NBOND= 5541(MAXB= 36000) NTHETA= 6670(MAXT= 36000) NGRP= 1475(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7444(MAXA= 36000) NBOND= 5973(MAXB= 36000) NTHETA= 6886(MAXT= 36000) NGRP= 1691(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6796(MAXA= 36000) NBOND= 5541(MAXB= 36000) NTHETA= 6670(MAXT= 36000) NGRP= 1475(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7444(MAXA= 36000) NBOND= 5973(MAXB= 36000) NTHETA= 6886(MAXT= 36000) NGRP= 1691(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6802(MAXA= 36000) NBOND= 5545(MAXB= 36000) NTHETA= 6672(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7450(MAXA= 36000) NBOND= 5977(MAXB= 36000) NTHETA= 6888(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6931(MAXA= 36000) NBOND= 5631(MAXB= 36000) NTHETA= 6715(MAXT= 36000) NGRP= 1520(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7579(MAXA= 36000) NBOND= 6063(MAXB= 36000) NTHETA= 6931(MAXT= 36000) NGRP= 1736(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6940(MAXA= 36000) NBOND= 5637(MAXB= 36000) NTHETA= 6718(MAXT= 36000) NGRP= 1523(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7588(MAXA= 36000) NBOND= 6069(MAXB= 36000) NTHETA= 6934(MAXT= 36000) NGRP= 1739(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6940(MAXA= 36000) NBOND= 5637(MAXB= 36000) NTHETA= 6718(MAXT= 36000) NGRP= 1523(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7588(MAXA= 36000) NBOND= 6069(MAXB= 36000) NTHETA= 6934(MAXT= 36000) NGRP= 1739(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6958(MAXA= 36000) NBOND= 5649(MAXB= 36000) NTHETA= 6724(MAXT= 36000) NGRP= 1529(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7606(MAXA= 36000) NBOND= 6081(MAXB= 36000) NTHETA= 6940(MAXT= 36000) NGRP= 1745(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7123(MAXA= 36000) NBOND= 5759(MAXB= 36000) NTHETA= 6779(MAXT= 36000) NGRP= 1584(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7771(MAXA= 36000) NBOND= 6191(MAXB= 36000) NTHETA= 6995(MAXT= 36000) NGRP= 1800(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7138(MAXA= 36000) NBOND= 5769(MAXB= 36000) NTHETA= 6784(MAXT= 36000) NGRP= 1589(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7786(MAXA= 36000) NBOND= 6201(MAXB= 36000) NTHETA= 7000(MAXT= 36000) NGRP= 1805(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7138(MAXA= 36000) NBOND= 5769(MAXB= 36000) NTHETA= 6784(MAXT= 36000) NGRP= 1589(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7786(MAXA= 36000) NBOND= 6201(MAXB= 36000) NTHETA= 7000(MAXT= 36000) NGRP= 1805(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7138(MAXA= 36000) NBOND= 5769(MAXB= 36000) NTHETA= 6784(MAXT= 36000) NGRP= 1589(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7786(MAXA= 36000) NBOND= 6201(MAXB= 36000) NTHETA= 7000(MAXT= 36000) NGRP= 1805(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7237(MAXA= 36000) NBOND= 5835(MAXB= 36000) NTHETA= 6817(MAXT= 36000) NGRP= 1622(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6267(MAXB= 36000) NTHETA= 7033(MAXT= 36000) NGRP= 1838(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7267(MAXA= 36000) NBOND= 5855(MAXB= 36000) NTHETA= 6827(MAXT= 36000) NGRP= 1632(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= 7267(MAXA= 36000) NBOND= 5855(MAXB= 36000) NTHETA= 6827(MAXT= 36000) NGRP= 1632(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 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 3 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 6 atoms have been selected out of 7267 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 7267 SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7267 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 7267 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7267 %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 7267 %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 7267 %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 7267 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 7267 %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 7267 %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 7267 %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 7267 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7267 %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 7267 %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 7267 %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 7267 %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 7267 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7267 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7267 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7267 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4326 atoms have been selected out of 7267 SELRPN: 4326 atoms have been selected out of 7267 SELRPN: 4326 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7267 SELRPN: 2941 atoms have been selected out of 7267 SELRPN: 2941 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12978 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20791 exclusions, 7575 interactions(1-4) and 13216 GB exclusions NBONDS: found 771639 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14573.424 grad(E)=10.016 E(BOND)=3.099 E(ANGL)=6.694 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=861.119 E(ELEC)=-16796.823 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14663.890 grad(E)=8.697 E(BOND)=6.897 E(ANGL)=12.257 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=853.057 E(ELEC)=-16888.588 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-14836.864 grad(E)=7.779 E(BOND)=110.417 E(ANGL)=161.933 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=820.226 E(ELEC)=-17281.926 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15031.165 grad(E)=6.338 E(BOND)=253.475 E(ANGL)=73.613 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=795.002 E(ELEC)=-17505.741 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15120.083 grad(E)=6.743 E(BOND)=533.526 E(ANGL)=17.241 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=766.337 E(ELEC)=-17789.673 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15388.331 grad(E)=6.222 E(BOND)=583.139 E(ANGL)=20.299 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=770.275 E(ELEC)=-18114.531 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-15553.241 grad(E)=8.373 E(BOND)=925.992 E(ANGL)=43.074 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=793.832 E(ELEC)=-18668.626 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16001.908 grad(E)=10.921 E(BOND)=754.311 E(ANGL)=105.878 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=846.231 E(ELEC)=-19060.815 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16002.348 grad(E)=11.196 E(BOND)=753.845 E(ANGL)=115.402 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=849.130 E(ELEC)=-19073.210 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16466.547 grad(E)=9.218 E(BOND)=729.587 E(ANGL)=111.035 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=918.611 E(ELEC)=-19578.265 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16469.437 grad(E)=8.757 E(BOND)=719.871 E(ANGL)=90.205 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=910.979 E(ELEC)=-19542.978 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-16641.751 grad(E)=7.189 E(BOND)=444.570 E(ANGL)=63.712 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=897.385 E(ELEC)=-19399.905 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-16651.064 grad(E)=6.243 E(BOND)=481.623 E(ANGL)=41.812 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=899.457 E(ELEC)=-19426.442 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-16727.294 grad(E)=5.573 E(BOND)=383.599 E(ANGL)=22.194 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=894.743 E(ELEC)=-19380.316 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16751.322 grad(E)=6.139 E(BOND)=315.890 E(ANGL)=25.637 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=890.789 E(ELEC)=-19336.125 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16819.730 grad(E)=6.676 E(BOND)=239.661 E(ANGL)=125.672 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=872.784 E(ELEC)=-19410.334 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-16824.789 grad(E)=6.026 E(BOND)=251.905 E(ANGL)=89.585 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=876.154 E(ELEC)=-19394.920 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16932.259 grad(E)=5.791 E(BOND)=199.150 E(ANGL)=86.217 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=867.333 E(ELEC)=-19437.446 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-17044.186 grad(E)=7.202 E(BOND)=194.129 E(ANGL)=92.057 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=858.742 E(ELEC)=-19541.601 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 771921 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17293.151 grad(E)=7.734 E(BOND)=348.284 E(ANGL)=58.914 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=828.993 E(ELEC)=-19881.829 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17297.836 grad(E)=8.271 E(BOND)=388.423 E(ANGL)=69.680 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=827.362 E(ELEC)=-19935.788 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17389.829 grad(E)=7.890 E(BOND)=788.089 E(ANGL)=80.211 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=793.953 E(ELEC)=-20404.568 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17454.166 grad(E)=5.681 E(BOND)=586.716 E(ANGL)=25.605 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=803.324 E(ELEC)=-20222.297 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17501.428 grad(E)=5.365 E(BOND)=523.905 E(ANGL)=24.303 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=799.573 E(ELEC)=-20201.695 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-17534.744 grad(E)=5.919 E(BOND)=451.941 E(ANGL)=32.402 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=793.552 E(ELEC)=-20165.125 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17597.605 grad(E)=6.794 E(BOND)=380.183 E(ANGL)=76.268 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=803.546 E(ELEC)=-20210.088 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-17601.409 grad(E)=6.165 E(BOND)=390.380 E(ANGL)=55.962 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=801.147 E(ELEC)=-20201.384 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17694.834 grad(E)=6.089 E(BOND)=349.013 E(ANGL)=70.419 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=827.080 E(ELEC)=-20293.833 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17711.461 grad(E)=6.750 E(BOND)=350.040 E(ANGL)=93.774 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=850.180 E(ELEC)=-20357.942 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17762.521 grad(E)=7.056 E(BOND)=314.545 E(ANGL)=57.011 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=873.386 E(ELEC)=-20359.951 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-17781.830 grad(E)=5.629 E(BOND)=321.313 E(ANGL)=38.924 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=864.655 E(ELEC)=-20359.208 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-17830.811 grad(E)=5.366 E(BOND)=332.170 E(ANGL)=33.337 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=871.498 E(ELEC)=-20420.304 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-17916.941 grad(E)=6.345 E(BOND)=455.402 E(ANGL)=49.894 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=910.211 E(ELEC)=-20684.935 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 772559 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-17929.145 grad(E)=8.523 E(BOND)=693.731 E(ANGL)=115.716 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=981.228 E(ELEC)=-21072.306 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-17991.248 grad(E)=6.002 E(BOND)=553.860 E(ANGL)=48.241 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=942.669 E(ELEC)=-20888.504 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-18080.928 grad(E)=5.515 E(BOND)=466.423 E(ANGL)=29.077 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=967.152 E(ELEC)=-20896.067 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-18103.430 grad(E)=6.184 E(BOND)=424.796 E(ANGL)=31.888 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=989.292 E(ELEC)=-20901.892 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-18139.280 grad(E)=7.496 E(BOND)=394.466 E(ANGL)=112.198 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=1035.881 E(ELEC)=-21034.311 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-18173.431 grad(E)=5.765 E(BOND)=390.095 E(ANGL)=49.867 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=1015.696 E(ELEC)=-20981.575 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-18234.319 grad(E)=5.322 E(BOND)=303.151 E(ANGL)=48.478 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=997.056 E(ELEC)=-20935.490 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- 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 7267 X-PLOR> vector do (refx=x) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refy=y) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refz=z) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2919 atoms have been selected out of 7267 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7267 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7267 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7267 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7267 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7267 SELRPN: 0 atoms have been selected out of 7267 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21801 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20791 exclusions, 7575 interactions(1-4) and 13216 GB exclusions NBONDS: found 772694 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 =-18234.319 grad(E)=5.322 E(BOND)=303.151 E(ANGL)=48.478 | | E(DIHE)=1186.862 E(IMPR)=0.018 E(VDW )=997.056 E(ELEC)=-20935.490 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=163.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18244.142 grad(E)=5.137 E(BOND)=303.773 E(ANGL)=48.105 | | E(DIHE)=1186.580 E(IMPR)=0.019 E(VDW )=993.547 E(ELEC)=-20940.707 | | E(HARM)=0.001 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=162.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18316.597 grad(E)=3.984 E(BOND)=321.192 E(ANGL)=47.522 | | E(DIHE)=1184.042 E(IMPR)=0.113 E(VDW )=962.527 E(ELEC)=-20987.611 | | E(HARM)=0.114 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=154.249 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18376.016 grad(E)=5.680 E(BOND)=421.831 E(ANGL)=61.609 | | E(DIHE)=1178.944 E(IMPR)=0.806 E(VDW )=902.608 E(ELEC)=-21082.465 | | E(HARM)=0.913 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=138.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18602.774 grad(E)=4.136 E(BOND)=453.528 E(ANGL)=76.653 | | E(DIHE)=1171.730 E(IMPR)=5.749 E(VDW )=810.215 E(ELEC)=-21234.491 | | E(HARM)=3.948 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=107.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-18736.056 grad(E)=6.311 E(BOND)=621.673 E(ANGL)=145.259 | | E(DIHE)=1161.338 E(IMPR)=22.565 E(VDW )=689.754 E(ELEC)=-21468.463 | | E(HARM)=14.453 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=69.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-18771.692 grad(E)=11.239 E(BOND)=787.261 E(ANGL)=337.224 | | E(DIHE)=1150.132 E(IMPR)=79.577 E(VDW )=560.858 E(ELEC)=-21786.858 | | E(HARM)=51.193 E(CDIH)=17.130 E(NCS )=0.000 E(NOE )=31.790 | | 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= 8 ------ stepsize= -0.0004 ----------------------- | Etotal =-18928.004 grad(E)=5.208 E(BOND)=586.620 E(ANGL)=222.379 | | E(DIHE)=1154.833 E(IMPR)=48.780 E(VDW )=613.589 E(ELEC)=-21639.469 | | E(HARM)=30.581 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=45.962 | | 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= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-19078.120 grad(E)=3.953 E(BOND)=471.838 E(ANGL)=268.559 | | E(DIHE)=1148.660 E(IMPR)=66.353 E(VDW )=575.015 E(ELEC)=-21698.364 | | E(HARM)=45.012 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=36.387 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19082.559 grad(E)=4.578 E(BOND)=468.244 E(ANGL)=281.496 | | E(DIHE)=1147.482 E(IMPR)=70.313 E(VDW )=567.973 E(ELEC)=-21710.311 | | E(HARM)=48.476 E(CDIH)=9.041 E(NCS )=0.000 E(NOE )=34.727 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19198.054 grad(E)=4.110 E(BOND)=381.467 E(ANGL)=305.206 | | E(DIHE)=1143.597 E(IMPR)=77.824 E(VDW )=540.172 E(ELEC)=-21744.446 | | E(HARM)=63.286 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=30.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19198.135 grad(E)=4.008 E(BOND)=381.313 E(ANGL)=304.189 | | E(DIHE)=1143.690 E(IMPR)=77.615 E(VDW )=540.829 E(ELEC)=-21743.576 | | E(HARM)=62.858 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=30.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19297.017 grad(E)=3.515 E(BOND)=349.852 E(ANGL)=276.929 | | E(DIHE)=1142.651 E(IMPR)=75.092 E(VDW )=517.763 E(ELEC)=-21766.616 | | E(HARM)=74.116 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=30.857 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19298.539 grad(E)=3.945 E(BOND)=355.008 E(ANGL)=274.951 | | E(DIHE)=1142.548 E(IMPR)=74.846 E(VDW )=514.757 E(ELEC)=-21769.822 | | E(HARM)=75.907 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=30.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19398.747 grad(E)=3.867 E(BOND)=364.335 E(ANGL)=251.381 | | E(DIHE)=1141.768 E(IMPR)=68.636 E(VDW )=496.597 E(ELEC)=-21847.390 | | E(HARM)=91.396 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=33.350 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-19398.834 grad(E)=3.979 E(BOND)=366.740 E(ANGL)=251.239 | | E(DIHE)=1141.755 E(IMPR)=68.493 E(VDW )=496.111 E(ELEC)=-21849.749 | | E(HARM)=91.933 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=33.445 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-19499.358 grad(E)=3.938 E(BOND)=391.834 E(ANGL)=238.314 | | E(DIHE)=1142.298 E(IMPR)=63.812 E(VDW )=489.988 E(ELEC)=-21977.485 | | E(HARM)=111.946 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=37.485 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-19499.359 grad(E)=3.926 E(BOND)=391.556 E(ANGL)=238.287 | | E(DIHE)=1142.296 E(IMPR)=63.820 E(VDW )=489.999 E(ELEC)=-21977.109 | | E(HARM)=111.880 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=37.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19579.130 grad(E)=3.731 E(BOND)=435.202 E(ANGL)=221.710 | | E(DIHE)=1142.640 E(IMPR)=62.298 E(VDW )=487.389 E(ELEC)=-22107.513 | | E(HARM)=136.038 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=41.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-19582.148 grad(E)=3.086 E(BOND)=416.184 E(ANGL)=221.789 | | E(DIHE)=1142.577 E(IMPR)=62.305 E(VDW )=487.453 E(ELEC)=-22086.585 | | E(HARM)=131.799 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=40.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19637.071 grad(E)=2.950 E(BOND)=433.062 E(ANGL)=211.953 | | E(DIHE)=1140.701 E(IMPR)=62.451 E(VDW )=485.954 E(ELEC)=-22159.134 | | E(HARM)=145.734 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=40.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-19637.572 grad(E)=3.231 E(BOND)=439.079 E(ANGL)=211.620 | | E(DIHE)=1140.501 E(IMPR)=62.509 E(VDW )=485.890 E(ELEC)=-22166.760 | | E(HARM)=147.300 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=40.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19712.779 grad(E)=2.784 E(BOND)=440.616 E(ANGL)=207.355 | | E(DIHE)=1137.520 E(IMPR)=64.211 E(VDW )=484.233 E(ELEC)=-22252.326 | | E(HARM)=164.656 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=38.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-19723.656 grad(E)=3.850 E(BOND)=461.963 E(ANGL)=211.734 | | E(DIHE)=1135.955 E(IMPR)=65.458 E(VDW )=484.182 E(ELEC)=-22299.507 | | E(HARM)=175.232 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-19812.820 grad(E)=3.460 E(BOND)=442.177 E(ANGL)=223.629 | | E(DIHE)=1131.647 E(IMPR)=70.171 E(VDW )=481.950 E(ELEC)=-22409.923 | | E(HARM)=207.779 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=35.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-19812.905 grad(E)=3.560 E(BOND)=443.359 E(ANGL)=224.626 | | E(DIHE)=1131.530 E(IMPR)=70.347 E(VDW )=481.959 E(ELEC)=-22413.447 | | E(HARM)=208.916 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=35.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-19875.167 grad(E)=3.628 E(BOND)=410.034 E(ANGL)=242.917 | | E(DIHE)=1126.603 E(IMPR)=73.884 E(VDW )=478.577 E(ELEC)=-22481.783 | | E(HARM)=239.092 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=32.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-19876.866 grad(E)=3.118 E(BOND)=406.943 E(ANGL)=238.600 | | E(DIHE)=1127.219 E(IMPR)=73.327 E(VDW )=478.818 E(ELEC)=-22472.196 | | E(HARM)=234.590 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=32.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-19930.544 grad(E)=2.602 E(BOND)=376.527 E(ANGL)=243.319 | | E(DIHE)=1124.964 E(IMPR)=74.948 E(VDW )=481.100 E(ELEC)=-22517.927 | | E(HARM)=253.062 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=31.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-19931.362 grad(E)=2.896 E(BOND)=377.478 E(ANGL)=244.963 | | E(DIHE)=1124.686 E(IMPR)=75.217 E(VDW )=481.544 E(ELEC)=-22524.330 | | E(HARM)=255.800 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=31.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-19976.768 grad(E)=2.987 E(BOND)=371.111 E(ANGL)=237.722 | | E(DIHE)=1123.564 E(IMPR)=76.002 E(VDW )=491.773 E(ELEC)=-22582.517 | | E(HARM)=272.306 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=31.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-19976.778 grad(E)=2.946 E(BOND)=370.686 E(ANGL)=237.721 | | E(DIHE)=1123.577 E(IMPR)=75.984 E(VDW )=491.607 E(ELEC)=-22581.636 | | E(HARM)=272.041 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=31.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20033.132 grad(E)=2.525 E(BOND)=377.510 E(ANGL)=226.566 | | E(DIHE)=1121.813 E(IMPR)=76.311 E(VDW )=499.403 E(ELEC)=-22655.547 | | E(HARM)=287.620 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=31.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20036.588 grad(E)=3.140 E(BOND)=389.280 E(ANGL)=226.350 | | E(DIHE)=1121.378 E(IMPR)=76.604 E(VDW )=502.229 E(ELEC)=-22679.117 | | E(HARM)=292.995 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20088.604 grad(E)=3.083 E(BOND)=421.917 E(ANGL)=228.909 | | E(DIHE)=1120.316 E(IMPR)=78.536 E(VDW )=510.806 E(ELEC)=-22801.380 | | E(HARM)=315.154 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=34.105 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20089.570 grad(E)=2.708 E(BOND)=412.948 E(ANGL)=227.188 | | E(DIHE)=1120.412 E(IMPR)=78.224 E(VDW )=509.619 E(ELEC)=-22786.769 | | E(HARM)=312.324 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=33.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20126.224 grad(E)=2.678 E(BOND)=436.375 E(ANGL)=230.498 | | E(DIHE)=1120.269 E(IMPR)=79.572 E(VDW )=516.194 E(ELEC)=-22872.496 | | E(HARM)=326.883 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=35.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20126.379 grad(E)=2.523 E(BOND)=433.104 E(ANGL)=229.948 | | E(DIHE)=1120.275 E(IMPR)=79.471 E(VDW )=515.754 E(ELEC)=-22867.262 | | E(HARM)=325.948 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=35.123 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20168.853 grad(E)=2.139 E(BOND)=437.720 E(ANGL)=228.305 | | E(DIHE)=1118.610 E(IMPR)=80.740 E(VDW )=517.049 E(ELEC)=-22924.603 | | E(HARM)=338.250 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=34.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20173.487 grad(E)=2.856 E(BOND)=450.930 E(ANGL)=230.066 | | E(DIHE)=1117.873 E(IMPR)=81.450 E(VDW )=518.031 E(ELEC)=-22950.978 | | E(HARM)=344.293 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=34.185 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21801 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20517.779 grad(E)=2.979 E(BOND)=450.930 E(ANGL)=230.066 | | E(DIHE)=1117.873 E(IMPR)=81.450 E(VDW )=518.031 E(ELEC)=-22950.978 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=34.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20526.960 grad(E)=2.516 E(BOND)=443.753 E(ANGL)=229.821 | | E(DIHE)=1117.717 E(IMPR)=81.605 E(VDW )=517.254 E(ELEC)=-22951.684 | | E(HARM)=0.004 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=33.923 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20548.289 grad(E)=2.163 E(BOND)=429.753 E(ANGL)=230.947 | | E(DIHE)=1116.943 E(IMPR)=82.421 E(VDW )=513.403 E(ELEC)=-22955.280 | | E(HARM)=0.141 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=32.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20572.559 grad(E)=1.550 E(BOND)=414.658 E(ANGL)=231.986 | | E(DIHE)=1115.986 E(IMPR)=83.826 E(VDW )=509.274 E(ELEC)=-22960.538 | | E(HARM)=0.350 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=30.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20580.645 grad(E)=2.225 E(BOND)=411.505 E(ANGL)=235.629 | | E(DIHE)=1115.090 E(IMPR)=85.330 E(VDW )=505.397 E(ELEC)=-22965.804 | | E(HARM)=0.754 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=29.476 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20617.152 grad(E)=2.209 E(BOND)=398.779 E(ANGL)=250.512 | | E(DIHE)=1113.542 E(IMPR)=89.853 E(VDW )=496.289 E(ELEC)=-22998.288 | | E(HARM)=2.348 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=26.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20617.761 grad(E)=2.507 E(BOND)=399.886 E(ANGL)=253.808 | | E(DIHE)=1113.357 E(IMPR)=90.573 E(VDW )=495.084 E(ELEC)=-23003.058 | | E(HARM)=2.686 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=26.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-20654.919 grad(E)=2.367 E(BOND)=397.835 E(ANGL)=281.841 | | E(DIHE)=1112.015 E(IMPR)=96.994 E(VDW )=482.383 E(ELEC)=-23063.174 | | E(HARM)=6.414 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=24.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-20654.919 grad(E)=2.367 E(BOND)=397.838 E(ANGL)=281.845 | | E(DIHE)=1112.015 E(IMPR)=96.995 E(VDW )=482.381 E(ELEC)=-23063.181 | | E(HARM)=6.414 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=24.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20691.110 grad(E)=2.150 E(BOND)=410.160 E(ANGL)=305.013 | | E(DIHE)=1110.638 E(IMPR)=102.009 E(VDW )=476.616 E(ELEC)=-23133.936 | | E(HARM)=11.294 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=23.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-20691.494 grad(E)=2.364 E(BOND)=414.091 E(ANGL)=308.205 | | E(DIHE)=1110.496 E(IMPR)=102.612 E(VDW )=476.090 E(ELEC)=-23141.905 | | E(HARM)=11.959 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=23.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20729.478 grad(E)=2.431 E(BOND)=435.323 E(ANGL)=326.066 | | E(DIHE)=1109.215 E(IMPR)=107.981 E(VDW )=477.451 E(ELEC)=-23231.579 | | E(HARM)=19.618 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=23.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-20729.520 grad(E)=2.512 E(BOND)=436.965 E(ANGL)=326.863 | | E(DIHE)=1109.174 E(IMPR)=108.175 E(VDW )=477.540 E(ELEC)=-23234.648 | | E(HARM)=19.924 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=23.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-20769.375 grad(E)=2.374 E(BOND)=454.596 E(ANGL)=338.554 | | E(DIHE)=1107.563 E(IMPR)=112.898 E(VDW )=482.543 E(ELEC)=-23322.930 | | E(HARM)=30.713 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=24.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20769.498 grad(E)=2.507 E(BOND)=457.179 E(ANGL)=339.644 | | E(DIHE)=1107.479 E(IMPR)=113.193 E(VDW )=482.920 E(ELEC)=-23328.143 | | E(HARM)=31.446 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=24.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-20814.291 grad(E)=2.309 E(BOND)=455.286 E(ANGL)=352.458 | | E(DIHE)=1105.486 E(IMPR)=117.130 E(VDW )=491.372 E(ELEC)=-23409.132 | | E(HARM)=46.076 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=25.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20814.913 grad(E)=2.595 E(BOND)=458.464 E(ANGL)=355.322 | | E(DIHE)=1105.270 E(IMPR)=117.691 E(VDW )=492.695 E(ELEC)=-23419.917 | | E(HARM)=48.295 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=25.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-20852.841 grad(E)=2.752 E(BOND)=450.620 E(ANGL)=370.864 | | E(DIHE)=1104.519 E(IMPR)=122.341 E(VDW )=502.070 E(ELEC)=-23502.106 | | E(HARM)=69.267 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=26.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-20853.899 grad(E)=2.337 E(BOND)=447.136 E(ANGL)=367.544 | | E(DIHE)=1104.590 E(IMPR)=121.645 E(VDW )=500.554 E(ELEC)=-23490.398 | | E(HARM)=65.999 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=26.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-20890.476 grad(E)=2.265 E(BOND)=434.081 E(ANGL)=372.823 | | E(DIHE)=1103.280 E(IMPR)=123.776 E(VDW )=507.037 E(ELEC)=-23542.427 | | E(HARM)=82.228 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=26.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-20891.381 grad(E)=2.646 E(BOND)=436.116 E(ANGL)=374.559 | | E(DIHE)=1103.047 E(IMPR)=124.197 E(VDW )=508.376 E(ELEC)=-23552.122 | | E(HARM)=85.498 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=26.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-20942.399 grad(E)=2.354 E(BOND)=418.206 E(ANGL)=373.344 | | E(DIHE)=1100.895 E(IMPR)=125.453 E(VDW )=518.825 E(ELEC)=-23616.114 | | E(HARM)=107.556 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=26.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-20949.899 grad(E)=3.334 E(BOND)=423.241 E(ANGL)=375.696 | | E(DIHE)=1099.741 E(IMPR)=126.320 E(VDW )=525.417 E(ELEC)=-23652.436 | | E(HARM)=121.449 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=26.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21017.883 grad(E)=2.757 E(BOND)=409.820 E(ANGL)=372.338 | | E(DIHE)=1097.446 E(IMPR)=127.390 E(VDW )=543.781 E(ELEC)=-23763.459 | | E(HARM)=163.461 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=26.326 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21019.782 grad(E)=3.205 E(BOND)=415.017 E(ANGL)=373.574 | | E(DIHE)=1097.055 E(IMPR)=127.711 E(VDW )=547.885 E(ELEC)=-23785.800 | | E(HARM)=172.783 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=26.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21079.971 grad(E)=3.037 E(BOND)=427.580 E(ANGL)=369.411 | | E(DIHE)=1094.930 E(IMPR)=128.087 E(VDW )=568.616 E(ELEC)=-23924.536 | | E(HARM)=225.895 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=26.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21080.226 grad(E)=2.850 E(BOND)=423.981 E(ANGL)=369.036 | | E(DIHE)=1095.038 E(IMPR)=128.034 E(VDW )=567.228 E(ELEC)=-23915.979 | | E(HARM)=222.379 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=26.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21121.648 grad(E)=2.790 E(BOND)=453.111 E(ANGL)=367.553 | | E(DIHE)=1093.397 E(IMPR)=127.784 E(VDW )=580.026 E(ELEC)=-24034.892 | | E(HARM)=264.158 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=25.820 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21122.353 grad(E)=2.455 E(BOND)=445.745 E(ANGL)=366.908 | | E(DIHE)=1093.569 E(IMPR)=127.775 E(VDW )=578.449 E(ELEC)=-24021.186 | | E(HARM)=259.115 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=25.838 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21155.420 grad(E)=1.974 E(BOND)=465.097 E(ANGL)=365.353 | | E(DIHE)=1092.737 E(IMPR)=127.094 E(VDW )=582.055 E(ELEC)=-24101.471 | | E(HARM)=286.416 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=25.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21155.610 grad(E)=2.117 E(BOND)=468.548 E(ANGL)=365.599 | | E(DIHE)=1092.672 E(IMPR)=127.058 E(VDW )=582.404 E(ELEC)=-24108.050 | | E(HARM)=288.740 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=25.911 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21182.334 grad(E)=1.964 E(BOND)=474.162 E(ANGL)=360.733 | | E(DIHE)=1091.796 E(IMPR)=126.695 E(VDW )=582.593 E(ELEC)=-24156.635 | | E(HARM)=310.467 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=25.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21182.607 grad(E)=2.159 E(BOND)=476.759 E(ANGL)=360.656 | | E(DIHE)=1091.700 E(IMPR)=126.681 E(VDW )=582.691 E(ELEC)=-24162.103 | | E(HARM)=312.992 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=25.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21211.182 grad(E)=2.124 E(BOND)=465.694 E(ANGL)=358.602 | | E(DIHE)=1089.673 E(IMPR)=126.635 E(VDW )=583.854 E(ELEC)=-24201.426 | | E(HARM)=337.401 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=25.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21211.265 grad(E)=2.236 E(BOND)=466.134 E(ANGL)=358.760 | | E(DIHE)=1089.561 E(IMPR)=126.652 E(VDW )=583.970 E(ELEC)=-24203.675 | | E(HARM)=338.842 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=25.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21242.471 grad(E)=2.004 E(BOND)=436.096 E(ANGL)=359.530 | | E(DIHE)=1088.329 E(IMPR)=128.106 E(VDW )=591.272 E(ELEC)=-24242.088 | | E(HARM)=365.435 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=27.136 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21242.689 grad(E)=2.162 E(BOND)=435.131 E(ANGL)=360.108 | | E(DIHE)=1088.225 E(IMPR)=128.280 E(VDW )=592.025 E(ELEC)=-24245.619 | | E(HARM)=367.961 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=27.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21261.063 grad(E)=2.617 E(BOND)=418.793 E(ANGL)=357.376 | | E(DIHE)=1088.080 E(IMPR)=130.048 E(VDW )=603.756 E(ELEC)=-24285.450 | | E(HARM)=394.500 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=29.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-21263.815 grad(E)=1.909 E(BOND)=417.582 E(ANGL)=356.930 | | E(DIHE)=1088.108 E(IMPR)=129.511 E(VDW )=600.473 E(ELEC)=-24274.808 | | E(HARM)=387.242 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=28.558 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21283.877 grad(E)=1.559 E(BOND)=422.280 E(ANGL)=354.174 | | E(DIHE)=1087.078 E(IMPR)=130.547 E(VDW )=603.184 E(ELEC)=-24312.776 | | E(HARM)=400.817 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=28.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7267 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7267 atoms have been selected out of 7267 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2919 atoms have been selected out of 7267 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.83635 3.62763 -11.98560 velocity [A/ps] : 0.00725 -0.00676 0.01657 ang. mom. [amu A/ps] : 40674.88246 -30791.23431 20009.87119 kin. ener. [Kcal/mol] : 0.16180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.83635 3.62763 -11.98560 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)=-19543.191 E(kin)=2141.503 temperature=98.863 | | Etotal =-21684.694 grad(E)=1.606 E(BOND)=422.280 E(ANGL)=354.174 | | E(DIHE)=1087.078 E(IMPR)=130.547 E(VDW )=603.184 E(ELEC)=-24312.776 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=28.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17557.654 E(kin)=1934.331 temperature=89.299 | | Etotal =-19491.985 grad(E)=16.238 E(BOND)=1118.026 E(ANGL)=846.297 | | E(DIHE)=1083.839 E(IMPR)=170.674 E(VDW )=569.518 E(ELEC)=-24009.187 | | E(HARM)=688.010 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=35.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18281.641 E(kin)=1845.967 temperature=85.219 | | Etotal =-20127.608 grad(E)=13.709 E(BOND)=884.904 E(ANGL)=708.807 | | E(DIHE)=1085.055 E(IMPR)=150.602 E(VDW )=655.398 E(ELEC)=-24184.934 | | E(HARM)=528.465 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=39.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=625.626 E(kin)=219.757 temperature=10.145 | | Etotal =496.606 grad(E)=2.239 E(BOND)=117.450 E(ANGL)=103.189 | | E(DIHE)=1.329 E(IMPR)=11.548 E(VDW )=55.069 E(ELEC)=142.468 | | E(HARM)=234.026 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=2.972 | | 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 774957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17804.604 E(kin)=2175.020 temperature=100.410 | | Etotal =-19979.624 grad(E)=15.496 E(BOND)=928.839 E(ANGL)=797.829 | | E(DIHE)=1086.305 E(IMPR)=200.560 E(VDW )=721.169 E(ELEC)=-24388.954 | | E(HARM)=631.637 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=37.073 | | 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)=-17638.395 E(kin)=2214.994 temperature=102.255 | | Etotal =-19853.390 grad(E)=14.947 E(BOND)=956.694 E(ANGL)=780.897 | | E(DIHE)=1082.027 E(IMPR)=192.655 E(VDW )=644.761 E(ELEC)=-24242.295 | | E(HARM)=690.300 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=35.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.302 E(kin)=136.389 temperature=6.296 | | Etotal =164.084 grad(E)=1.300 E(BOND)=103.788 E(ANGL)=68.237 | | E(DIHE)=1.604 E(IMPR)=7.886 E(VDW )=45.156 E(ELEC)=128.907 | | E(HARM)=34.303 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=1.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17960.018 E(kin)=2030.481 temperature=93.737 | | Etotal =-19990.499 grad(E)=14.328 E(BOND)=920.799 E(ANGL)=744.852 | | E(DIHE)=1083.541 E(IMPR)=171.628 E(VDW )=650.079 E(ELEC)=-24213.614 | | E(HARM)=609.382 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=37.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=550.575 E(kin)=259.794 temperature=11.993 | | Etotal =394.423 grad(E)=1.933 E(BOND)=116.498 E(ANGL)=94.612 | | E(DIHE)=2.112 E(IMPR)=23.235 E(VDW )=50.637 E(ELEC)=138.851 | | E(HARM)=185.796 E(CDIH)=1.450 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 | ------------------------------------------------------------------------------- NBONDS: found 774689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17749.804 E(kin)=2269.029 temperature=104.750 | | Etotal =-20018.833 grad(E)=13.808 E(BOND)=880.592 E(ANGL)=701.024 | | E(DIHE)=1101.127 E(IMPR)=191.612 E(VDW )=590.048 E(ELEC)=-24155.947 | | E(HARM)=625.914 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=40.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17770.896 E(kin)=2159.907 temperature=99.712 | | Etotal =-19930.803 grad(E)=14.636 E(BOND)=932.051 E(ANGL)=734.486 | | E(DIHE)=1093.962 E(IMPR)=197.752 E(VDW )=665.323 E(ELEC)=-24226.800 | | E(HARM)=629.237 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=37.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.859 E(kin)=114.978 temperature=5.308 | | Etotal =110.435 grad(E)=1.156 E(BOND)=93.069 E(ANGL)=48.554 | | E(DIHE)=4.312 E(IMPR)=4.737 E(VDW )=36.317 E(ELEC)=56.027 | | E(HARM)=7.101 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=4.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17896.977 E(kin)=2073.623 temperature=95.729 | | Etotal =-19970.600 grad(E)=14.430 E(BOND)=924.550 E(ANGL)=741.397 | | E(DIHE)=1087.015 E(IMPR)=180.336 E(VDW )=655.161 E(ELEC)=-24218.010 | | E(HARM)=616.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=37.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=458.488 E(kin)=230.487 temperature=10.640 | | Etotal =329.500 grad(E)=1.719 E(BOND)=109.377 E(ANGL)=82.324 | | E(DIHE)=5.771 E(IMPR)=22.783 E(VDW )=46.912 E(ELEC)=118.059 | | E(HARM)=152.045 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=3.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17851.171 E(kin)=2105.872 temperature=97.218 | | Etotal =-19957.044 grad(E)=14.853 E(BOND)=936.808 E(ANGL)=758.603 | | E(DIHE)=1094.534 E(IMPR)=183.867 E(VDW )=656.933 E(ELEC)=-24268.901 | | E(HARM)=639.177 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=36.849 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17813.671 E(kin)=2181.137 temperature=100.692 | | Etotal =-19994.808 grad(E)=14.603 E(BOND)=912.080 E(ANGL)=756.493 | | E(DIHE)=1098.110 E(IMPR)=189.439 E(VDW )=619.997 E(ELEC)=-24246.504 | | E(HARM)=630.590 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=39.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.383 E(kin)=83.903 temperature=3.873 | | Etotal =78.129 grad(E)=0.596 E(BOND)=81.654 E(ANGL)=31.550 | | E(DIHE)=2.024 E(IMPR)=6.071 E(VDW )=37.719 E(ELEC)=69.494 | | E(HARM)=9.934 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=1.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17876.151 E(kin)=2100.502 temperature=96.970 | | Etotal =-19976.652 grad(E)=14.474 E(BOND)=921.432 E(ANGL)=745.171 | | E(DIHE)=1089.789 E(IMPR)=182.612 E(VDW )=646.370 E(ELEC)=-24225.133 | | E(HARM)=619.648 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=38.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=398.854 E(kin)=209.214 temperature=9.658 | | Etotal =288.207 grad(E)=1.520 E(BOND)=103.288 E(ANGL)=73.311 | | E(DIHE)=7.006 E(IMPR)=20.348 E(VDW )=47.308 E(ELEC)=108.688 | | E(HARM)=131.920 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=3.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.83684 3.62714 -11.98398 velocity [A/ps] : 0.00167 -0.01025 0.02719 ang. mom. [amu A/ps] : -16949.18164 8307.13492 218678.68808 kin. ener. [Kcal/mol] : 0.36776 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: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2919 atoms have been selected out of 7267 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.83684 3.62714 -11.98398 velocity [A/ps] : 0.00400 0.00823 -0.00877 ang. mom. [amu A/ps] : 21105.07794-149764.79229 -17053.10401 kin. ener. [Kcal/mol] : 0.06979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.83684 3.62714 -11.98398 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)=-16253.978 E(kin)=4342.243 temperature=200.460 | | Etotal =-20596.221 grad(E)=14.579 E(BOND)=936.808 E(ANGL)=758.603 | | E(DIHE)=1094.534 E(IMPR)=183.867 E(VDW )=656.933 E(ELEC)=-24268.901 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=36.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13385.468 E(kin)=4068.518 temperature=187.824 | | Etotal =-17453.986 grad(E)=23.855 E(BOND)=1909.312 E(ANGL)=1349.122 | | E(DIHE)=1096.429 E(IMPR)=205.762 E(VDW )=564.109 E(ELEC)=-23873.644 | | E(HARM)=1237.021 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=47.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14483.544 E(kin)=3863.522 temperature=178.360 | | Etotal =-18347.066 grad(E)=21.719 E(BOND)=1558.873 E(ANGL)=1192.218 | | E(DIHE)=1095.821 E(IMPR)=192.590 E(VDW )=694.920 E(ELEC)=-24110.199 | | E(HARM)=969.821 E(CDIH)=8.794 E(NCS )=0.000 E(NOE )=50.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=928.675 E(kin)=279.964 temperature=12.925 | | Etotal =763.028 grad(E)=1.860 E(BOND)=159.180 E(ANGL)=137.800 | | E(DIHE)=3.192 E(IMPR)=10.721 E(VDW )=81.549 E(ELEC)=187.298 | | E(HARM)=415.972 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13457.583 E(kin)=4361.483 temperature=201.348 | | Etotal =-17819.066 grad(E)=23.886 E(BOND)=1696.430 E(ANGL)=1373.940 | | E(DIHE)=1097.581 E(IMPR)=216.367 E(VDW )=804.869 E(ELEC)=-24165.757 | | E(HARM)=1104.145 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=45.308 | | 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)=-13380.022 E(kin)=4353.680 temperature=200.988 | | Etotal =-17733.701 grad(E)=23.251 E(BOND)=1709.213 E(ANGL)=1313.109 | | E(DIHE)=1095.596 E(IMPR)=217.188 E(VDW )=676.311 E(ELEC)=-23971.673 | | E(HARM)=1172.383 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=45.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.609 E(kin)=131.708 temperature=6.080 | | Etotal =135.216 grad(E)=0.885 E(BOND)=111.815 E(ANGL)=78.029 | | E(DIHE)=1.909 E(IMPR)=5.668 E(VDW )=65.312 E(ELEC)=116.305 | | E(HARM)=29.499 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=2.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13931.783 E(kin)=4108.601 temperature=189.674 | | Etotal =-18040.384 grad(E)=22.485 E(BOND)=1634.043 E(ANGL)=1252.664 | | E(DIHE)=1095.708 E(IMPR)=204.889 E(VDW )=685.616 E(ELEC)=-24040.936 | | E(HARM)=1071.102 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=47.555 | | 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 100 steps ----------------------- | E(kin)+E(total)=858.096 E(kin)=328.523 temperature=15.166 | | Etotal =627.934 grad(E)=1.645 E(BOND)=156.751 E(ANGL)=127.249 | | E(DIHE)=2.632 E(IMPR)=14.993 E(VDW )=74.462 E(ELEC)=170.590 | | E(HARM)=311.784 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=4.749 | | 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 775545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13432.647 E(kin)=4311.211 temperature=199.028 | | Etotal =-17743.858 grad(E)=23.147 E(BOND)=1676.055 E(ANGL)=1334.842 | | E(DIHE)=1106.813 E(IMPR)=193.157 E(VDW )=656.952 E(ELEC)=-23942.244 | | E(HARM)=1176.422 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=46.793 | | 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)=-13467.961 E(kin)=4325.638 temperature=199.694 | | Etotal =-17793.599 grad(E)=23.122 E(BOND)=1689.889 E(ANGL)=1299.930 | | E(DIHE)=1102.702 E(IMPR)=204.881 E(VDW )=738.956 E(ELEC)=-24006.895 | | E(HARM)=1118.350 E(CDIH)=9.340 E(NCS )=0.000 E(NOE )=49.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.599 E(kin)=115.787 temperature=5.345 | | Etotal =114.108 grad(E)=0.812 E(BOND)=101.494 E(ANGL)=63.235 | | E(DIHE)=3.079 E(IMPR)=5.896 E(VDW )=57.958 E(ELEC)=70.929 | | E(HARM)=36.421 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13777.176 E(kin)=4180.946 temperature=193.014 | | Etotal =-17958.122 grad(E)=22.697 E(BOND)=1652.658 E(ANGL)=1268.419 | | E(DIHE)=1098.040 E(IMPR)=204.886 E(VDW )=703.396 E(ELEC)=-24029.589 | | E(HARM)=1086.852 E(CDIH)=9.097 E(NCS )=0.000 E(NOE )=48.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=734.036 E(kin)=294.768 temperature=13.608 | | Etotal =529.851 grad(E)=1.454 E(BOND)=143.204 E(ANGL)=112.358 | | E(DIHE)=4.318 E(IMPR)=12.706 E(VDW )=73.813 E(ELEC)=146.066 | | E(HARM)=256.407 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13603.879 E(kin)=4461.247 temperature=205.954 | | Etotal =-18065.126 grad(E)=21.964 E(BOND)=1588.559 E(ANGL)=1230.833 | | E(DIHE)=1107.088 E(IMPR)=186.312 E(VDW )=743.376 E(ELEC)=-24044.262 | | E(HARM)=1056.274 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=55.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13506.205 E(kin)=4364.418 temperature=201.484 | | Etotal =-17870.622 grad(E)=23.069 E(BOND)=1681.218 E(ANGL)=1295.020 | | E(DIHE)=1108.914 E(IMPR)=189.233 E(VDW )=686.379 E(ELEC)=-24011.050 | | E(HARM)=1118.449 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=52.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.716 E(kin)=92.071 temperature=4.250 | | Etotal =100.628 grad(E)=0.619 E(BOND)=102.509 E(ANGL)=48.934 | | E(DIHE)=2.070 E(IMPR)=2.175 E(VDW )=37.125 E(ELEC)=72.418 | | E(HARM)=30.778 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=2.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13709.433 E(kin)=4226.814 temperature=195.131 | | Etotal =-17936.247 grad(E)=22.790 E(BOND)=1659.798 E(ANGL)=1275.069 | | E(DIHE)=1100.758 E(IMPR)=200.973 E(VDW )=699.142 E(ELEC)=-24024.954 | | E(HARM)=1094.751 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=49.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=646.784 E(kin)=271.288 temperature=12.524 | | Etotal =463.167 grad(E)=1.307 E(BOND)=134.761 E(ANGL)=100.992 | | E(DIHE)=6.101 E(IMPR)=12.970 E(VDW )=66.971 E(ELEC)=131.821 | | E(HARM)=223.008 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.83470 3.62624 -11.98864 velocity [A/ps] : -0.01840 -0.00279 -0.00051 ang. mom. [amu A/ps] : 370304.92164-256463.32764-217163.37755 kin. ener. [Kcal/mol] : 0.15045 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: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2919 atoms have been selected out of 7267 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.83470 3.62624 -11.98864 velocity [A/ps] : 0.01852 0.02074 -0.01580 ang. mom. [amu A/ps] :-343982.87595 -29008.84199 15233.49245 kin. ener. [Kcal/mol] : 0.44399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.83470 3.62624 -11.98864 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)=-12671.889 E(kin)=6449.511 temperature=297.742 | | Etotal =-19121.400 grad(E)=21.534 E(BOND)=1588.559 E(ANGL)=1230.833 | | E(DIHE)=1107.088 E(IMPR)=186.312 E(VDW )=743.376 E(ELEC)=-24044.262 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=55.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8888.194 E(kin)=6296.728 temperature=290.689 | | Etotal =-15184.922 grad(E)=29.756 E(BOND)=2647.338 E(ANGL)=1914.830 | | E(DIHE)=1092.867 E(IMPR)=218.653 E(VDW )=609.738 E(ELEC)=-23529.304 | | E(HARM)=1789.031 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=60.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10407.047 E(kin)=5880.819 temperature=271.489 | | Etotal =-16287.866 grad(E)=27.660 E(BOND)=2258.168 E(ANGL)=1707.796 | | E(DIHE)=1102.888 E(IMPR)=196.534 E(VDW )=738.149 E(ELEC)=-23771.166 | | E(HARM)=1400.248 E(CDIH)=11.920 E(NCS )=0.000 E(NOE )=67.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1235.165 E(kin)=322.982 temperature=14.911 | | Etotal =1042.686 grad(E)=1.782 E(BOND)=196.888 E(ANGL)=163.394 | | E(DIHE)=3.844 E(IMPR)=12.040 E(VDW )=80.543 E(ELEC)=218.189 | | E(HARM)=604.109 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9020.406 E(kin)=6514.571 temperature=300.746 | | Etotal =-15534.977 grad(E)=29.999 E(BOND)=2502.104 E(ANGL)=1949.253 | | E(DIHE)=1095.808 E(IMPR)=240.636 E(VDW )=825.742 E(ELEC)=-23847.734 | | E(HARM)=1617.722 E(CDIH)=16.494 E(NCS )=0.000 E(NOE )=64.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8913.916 E(kin)=6527.699 temperature=301.352 | | Etotal =-15441.615 grad(E)=29.397 E(BOND)=2486.125 E(ANGL)=1883.539 | | E(DIHE)=1094.305 E(IMPR)=240.314 E(VDW )=679.181 E(ELEC)=-23549.133 | | E(HARM)=1645.957 E(CDIH)=12.298 E(NCS )=0.000 E(NOE )=65.800 | | 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)=49.574 E(kin)=113.384 temperature=5.234 | | Etotal =127.779 grad(E)=0.695 E(BOND)=99.618 E(ANGL)=69.492 | | E(DIHE)=2.138 E(IMPR)=8.330 E(VDW )=64.540 E(ELEC)=139.054 | | E(HARM)=33.497 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9660.481 E(kin)=6204.259 temperature=286.420 | | Etotal =-15864.740 grad(E)=28.528 E(BOND)=2372.146 E(ANGL)=1795.667 | | E(DIHE)=1098.596 E(IMPR)=218.424 E(VDW )=708.665 E(ELEC)=-23660.150 | | E(HARM)=1523.103 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=66.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1149.524 E(kin)=403.980 temperature=18.650 | | Etotal =854.866 grad(E)=1.607 E(BOND)=193.223 E(ANGL)=153.248 | | E(DIHE)=5.300 E(IMPR)=24.214 E(VDW )=78.712 E(ELEC)=214.000 | | E(HARM)=445.116 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9055.263 E(kin)=6387.477 temperature=294.879 | | Etotal =-15442.740 grad(E)=29.390 E(BOND)=2446.706 E(ANGL)=1884.330 | | E(DIHE)=1101.230 E(IMPR)=213.794 E(VDW )=738.610 E(ELEC)=-23563.294 | | E(HARM)=1656.523 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=67.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9125.617 E(kin)=6498.881 temperature=300.022 | | Etotal =-15624.498 grad(E)=29.092 E(BOND)=2437.161 E(ANGL)=1843.689 | | E(DIHE)=1096.019 E(IMPR)=228.154 E(VDW )=769.263 E(ELEC)=-23683.049 | | E(HARM)=1603.290 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=66.851 | | 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)=42.022 E(kin)=113.862 temperature=5.256 | | Etotal =117.082 grad(E)=0.651 E(BOND)=91.309 E(ANGL)=63.847 | | E(DIHE)=2.184 E(IMPR)=9.972 E(VDW )=40.446 E(ELEC)=89.666 | | E(HARM)=24.047 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=2.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9482.193 E(kin)=6302.466 temperature=290.954 | | Etotal =-15784.660 grad(E)=28.716 E(BOND)=2393.818 E(ANGL)=1811.675 | | E(DIHE)=1097.737 E(IMPR)=221.667 E(VDW )=728.864 E(ELEC)=-23667.783 | | E(HARM)=1549.832 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=66.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=972.162 E(kin)=363.883 temperature=16.799 | | Etotal =710.346 grad(E)=1.391 E(BOND)=169.141 E(ANGL)=132.393 | | E(DIHE)=4.668 E(IMPR)=21.097 E(VDW )=74.106 E(ELEC)=182.557 | | E(HARM)=365.660 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9170.812 E(kin)=6677.879 temperature=308.285 | | Etotal =-15848.691 grad(E)=27.861 E(BOND)=2281.708 E(ANGL)=1727.425 | | E(DIHE)=1117.369 E(IMPR)=219.099 E(VDW )=783.567 E(ELEC)=-23572.871 | | E(HARM)=1516.693 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=64.123 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9125.853 E(kin)=6523.366 temperature=301.152 | | Etotal =-15649.218 grad(E)=29.055 E(BOND)=2435.063 E(ANGL)=1835.881 | | E(DIHE)=1112.443 E(IMPR)=213.484 E(VDW )=735.465 E(ELEC)=-23646.326 | | E(HARM)=1586.347 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=66.255 | | 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)=48.730 E(kin)=85.064 temperature=3.927 | | Etotal =91.230 grad(E)=0.577 E(BOND)=90.361 E(ANGL)=45.633 | | E(DIHE)=4.225 E(IMPR)=2.698 E(VDW )=30.830 E(ELEC)=70.394 | | E(HARM)=47.143 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=3.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9393.108 E(kin)=6357.691 temperature=293.504 | | Etotal =-15750.799 grad(E)=28.801 E(BOND)=2404.129 E(ANGL)=1817.726 | | E(DIHE)=1101.414 E(IMPR)=219.621 E(VDW )=730.515 E(ELEC)=-23662.419 | | E(HARM)=1558.961 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=66.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=856.286 E(kin)=332.064 temperature=15.330 | | Etotal =619.649 grad(E)=1.247 E(BOND)=154.327 E(ANGL)=117.373 | | E(DIHE)=7.833 E(IMPR)=18.660 E(VDW )=66.065 E(ELEC)=162.236 | | E(HARM)=317.940 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.83208 3.62415 -11.98802 velocity [A/ps] : 0.02070 -0.03687 -0.01880 ang. mom. [amu A/ps] :-119174.66448-158183.46822 41377.93569 kin. ener. [Kcal/mol] : 0.92967 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: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2919 atoms have been selected out of 7267 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.83208 3.62415 -11.98802 velocity [A/ps] : -0.03235 -0.01627 0.00405 ang. mom. [amu A/ps] : 87656.06968 56851.55609 -85968.48154 kin. ener. [Kcal/mol] : 0.57653 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.83208 3.62415 -11.98802 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)=-8676.683 E(kin)=8688.701 temperature=401.115 | | Etotal =-17365.384 grad(E)=27.399 E(BOND)=2281.708 E(ANGL)=1727.425 | | E(DIHE)=1117.369 E(IMPR)=219.099 E(VDW )=783.567 E(ELEC)=-23572.871 | | E(HARM)=0.000 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=64.123 | | 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 776049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4560.192 E(kin)=8339.003 temperature=384.971 | | Etotal =-12899.195 grad(E)=34.808 E(BOND)=3327.973 E(ANGL)=2463.748 | | E(DIHE)=1127.311 E(IMPR)=242.085 E(VDW )=534.112 E(ELEC)=-22943.884 | | E(HARM)=2250.936 E(CDIH)=18.489 E(NCS )=0.000 E(NOE )=80.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6248.583 E(kin)=7987.486 temperature=368.743 | | Etotal =-14236.069 grad(E)=32.524 E(BOND)=2949.775 E(ANGL)=2226.584 | | E(DIHE)=1118.272 E(IMPR)=227.361 E(VDW )=746.134 E(ELEC)=-23360.499 | | E(HARM)=1761.066 E(CDIH)=16.491 E(NCS )=0.000 E(NOE )=78.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1373.367 E(kin)=355.278 temperature=16.401 | | Etotal =1188.349 grad(E)=1.613 E(BOND)=212.761 E(ANGL)=149.511 | | E(DIHE)=6.255 E(IMPR)=7.257 E(VDW )=138.676 E(ELEC)=266.419 | | E(HARM)=756.886 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4517.175 E(kin)=8670.683 temperature=400.283 | | Etotal =-13187.858 grad(E)=34.638 E(BOND)=3223.568 E(ANGL)=2482.151 | | E(DIHE)=1108.297 E(IMPR)=250.741 E(VDW )=806.021 E(ELEC)=-23249.795 | | E(HARM)=2090.372 E(CDIH)=23.828 E(NCS )=0.000 E(NOE )=76.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4501.340 E(kin)=8665.356 temperature=400.037 | | Etotal =-13166.695 grad(E)=34.223 E(BOND)=3212.241 E(ANGL)=2428.675 | | E(DIHE)=1114.055 E(IMPR)=243.313 E(VDW )=662.084 E(ELEC)=-23027.511 | | E(HARM)=2107.623 E(CDIH)=17.317 E(NCS )=0.000 E(NOE )=75.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.187 E(kin)=93.017 temperature=4.294 | | Etotal =92.628 grad(E)=0.452 E(BOND)=89.404 E(ANGL)=68.116 | | E(DIHE)=5.653 E(IMPR)=2.854 E(VDW )=89.491 E(ELEC)=118.610 | | E(HARM)=35.959 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=5.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5374.961 E(kin)=8326.421 temperature=384.390 | | Etotal =-13701.382 grad(E)=33.374 E(BOND)=3081.008 E(ANGL)=2327.630 | | E(DIHE)=1116.164 E(IMPR)=235.337 E(VDW )=704.109 E(ELEC)=-23194.005 | | E(HARM)=1934.345 E(CDIH)=16.904 E(NCS )=0.000 E(NOE )=77.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1306.400 E(kin)=426.982 temperature=19.712 | | Etotal =998.131 grad(E)=1.458 E(BOND)=209.409 E(ANGL)=153.971 | | E(DIHE)=6.324 E(IMPR)=9.696 E(VDW )=124.040 E(ELEC)=265.036 | | E(HARM)=563.125 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=6.193 | | 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 776383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4635.687 E(kin)=8701.257 temperature=401.695 | | Etotal =-13336.944 grad(E)=33.704 E(BOND)=3078.660 E(ANGL)=2403.248 | | E(DIHE)=1123.727 E(IMPR)=239.902 E(VDW )=700.016 E(ELEC)=-23011.356 | | E(HARM)=2026.727 E(CDIH)=18.318 E(NCS )=0.000 E(NOE )=83.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4619.765 E(kin)=8683.059 temperature=400.854 | | Etotal =-13302.824 grad(E)=34.020 E(BOND)=3168.377 E(ANGL)=2408.173 | | E(DIHE)=1110.677 E(IMPR)=242.302 E(VDW )=765.640 E(ELEC)=-23134.313 | | E(HARM)=2033.879 E(CDIH)=18.254 E(NCS )=0.000 E(NOE )=84.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.716 E(kin)=78.179 temperature=3.609 | | Etotal =77.779 grad(E)=0.414 E(BOND)=70.425 E(ANGL)=54.370 | | E(DIHE)=4.778 E(IMPR)=4.288 E(VDW )=40.663 E(ELEC)=68.848 | | E(HARM)=24.921 E(CDIH)=2.906 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5123.229 E(kin)=8445.300 temperature=389.878 | | Etotal =-13568.530 grad(E)=33.589 E(BOND)=3110.131 E(ANGL)=2354.477 | | E(DIHE)=1114.335 E(IMPR)=237.659 E(VDW )=724.619 E(ELEC)=-23174.107 | | E(HARM)=1967.523 E(CDIH)=17.354 E(NCS )=0.000 E(NOE )=79.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1124.794 E(kin)=389.672 temperature=17.989 | | Etotal =837.552 grad(E)=1.252 E(BOND)=180.511 E(ANGL)=135.024 | | E(DIHE)=6.400 E(IMPR)=8.921 E(VDW )=107.934 E(ELEC)=221.813 | | E(HARM)=462.402 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=6.608 | | 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 776066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4682.596 E(kin)=8926.831 temperature=412.108 | | Etotal =-13609.427 grad(E)=32.847 E(BOND)=3008.663 E(ANGL)=2321.019 | | E(DIHE)=1132.551 E(IMPR)=235.394 E(VDW )=800.638 E(ELEC)=-23184.146 | | E(HARM)=1962.333 E(CDIH)=20.543 E(NCS )=0.000 E(NOE )=93.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4635.891 E(kin)=8676.648 temperature=400.558 | | Etotal =-13312.539 grad(E)=33.983 E(BOND)=3162.657 E(ANGL)=2422.278 | | E(DIHE)=1121.642 E(IMPR)=241.109 E(VDW )=707.643 E(ELEC)=-23075.917 | | E(HARM)=2008.748 E(CDIH)=20.178 E(NCS )=0.000 E(NOE )=79.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.269 E(kin)=87.224 temperature=4.027 | | Etotal =92.838 grad(E)=0.501 E(BOND)=75.944 E(ANGL)=54.429 | | E(DIHE)=7.917 E(IMPR)=7.271 E(VDW )=35.405 E(ELEC)=59.211 | | E(HARM)=31.527 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=10.219 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5001.395 E(kin)=8503.137 temperature=392.548 | | Etotal =-13504.532 grad(E)=33.688 E(BOND)=3123.263 E(ANGL)=2371.428 | | E(DIHE)=1116.162 E(IMPR)=238.521 E(VDW )=720.375 E(ELEC)=-23149.560 | | E(HARM)=1977.829 E(CDIH)=18.060 E(NCS )=0.000 E(NOE )=79.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=996.758 E(kin)=354.712 temperature=16.375 | | Etotal =735.229 grad(E)=1.126 E(BOND)=162.473 E(ANGL)=123.597 | | E(DIHE)=7.510 E(IMPR)=8.668 E(VDW )=95.419 E(ELEC)=198.960 | | E(HARM)=401.159 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=7.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.83634 3.62790 -11.98336 velocity [A/ps] : 0.05979 0.02134 0.01498 ang. mom. [amu A/ps] :-435088.21104-105128.06144 189026.84303 kin. ener. [Kcal/mol] : 1.84729 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: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2919 atoms have been selected out of 7267 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.83634 3.62790 -11.98336 velocity [A/ps] : -0.01354 0.01259 0.00107 ang. mom. [amu A/ps] : 450961.21413-126930.26053-163248.98253 kin. ener. [Kcal/mol] : 0.14886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.83634 3.62790 -11.98336 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)=-4659.484 E(kin)=10912.275 temperature=503.766 | | Etotal =-15571.759 grad(E)=32.264 E(BOND)=3008.663 E(ANGL)=2321.019 | | E(DIHE)=1132.551 E(IMPR)=235.394 E(VDW )=800.638 E(ELEC)=-23184.146 | | E(HARM)=0.000 E(CDIH)=20.543 E(NCS )=0.000 E(NOE )=93.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=93.645 E(kin)=10649.729 temperature=491.646 | | Etotal =-10556.084 grad(E)=38.789 E(BOND)=3994.869 E(ANGL)=2973.482 | | E(DIHE)=1140.067 E(IMPR)=246.694 E(VDW )=506.027 E(ELEC)=-22409.831 | | E(HARM)=2879.990 E(CDIH)=20.499 E(NCS )=0.000 E(NOE )=92.120 | | 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)=-1964.425 E(kin)=10049.967 temperature=463.958 | | Etotal =-12014.392 grad(E)=37.012 E(BOND)=3637.927 E(ANGL)=2849.530 | | E(DIHE)=1130.074 E(IMPR)=244.712 E(VDW )=687.463 E(ELEC)=-22826.738 | | E(HARM)=2155.175 E(CDIH)=21.371 E(NCS )=0.000 E(NOE )=86.094 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1592.256 E(kin)=375.693 temperature=17.344 | | Etotal =1425.089 grad(E)=1.628 E(BOND)=246.258 E(ANGL)=181.453 | | E(DIHE)=10.102 E(IMPR)=7.842 E(VDW )=164.784 E(ELEC)=274.004 | | E(HARM)=957.072 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=3.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-111.822 E(kin)=10688.724 temperature=493.446 | | Etotal =-10800.546 grad(E)=39.620 E(BOND)=4036.498 E(ANGL)=3182.551 | | E(DIHE)=1105.413 E(IMPR)=253.051 E(VDW )=783.712 E(ELEC)=-22781.507 | | E(HARM)=2499.303 E(CDIH)=24.814 E(NCS )=0.000 E(NOE )=95.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=24.359 E(kin)=10869.230 temperature=501.779 | | Etotal =-10844.870 grad(E)=38.791 E(BOND)=3958.811 E(ANGL)=3036.417 | | E(DIHE)=1113.691 E(IMPR)=251.546 E(VDW )=671.490 E(ELEC)=-22523.182 | | E(HARM)=2535.453 E(CDIH)=23.052 E(NCS )=0.000 E(NOE )=87.851 | | 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)=100.917 E(kin)=149.363 temperature=6.895 | | Etotal =180.306 grad(E)=0.751 E(BOND)=95.994 E(ANGL)=108.100 | | E(DIHE)=10.038 E(IMPR)=6.868 E(VDW )=73.375 E(ELEC)=79.968 | | E(HARM)=125.660 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=10.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-970.033 E(kin)=10459.598 temperature=482.869 | | Etotal =-11429.631 grad(E)=37.902 E(BOND)=3798.369 E(ANGL)=2942.974 | | E(DIHE)=1121.883 E(IMPR)=248.129 E(VDW )=679.476 E(ELEC)=-22674.960 | | E(HARM)=2345.314 E(CDIH)=22.212 E(NCS )=0.000 E(NOE )=86.973 | | 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 100 steps ----------------------- | E(kin)+E(total)=1503.844 E(kin)=499.525 temperature=23.061 | | Etotal =1172.024 grad(E)=1.549 E(BOND)=246.314 E(ANGL)=176.173 | | E(DIHE)=12.981 E(IMPR)=8.125 E(VDW )=127.799 E(ELEC)=252.533 | | E(HARM)=708.549 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=7.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-90.525 E(kin)=10639.314 temperature=491.165 | | Etotal =-10729.839 grad(E)=38.787 E(BOND)=3958.127 E(ANGL)=3067.573 | | E(DIHE)=1128.156 E(IMPR)=255.367 E(VDW )=620.684 E(ELEC)=-22440.946 | | E(HARM)=2580.381 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=82.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-148.474 E(kin)=10822.928 temperature=499.642 | | Etotal =-10971.402 grad(E)=38.575 E(BOND)=3927.002 E(ANGL)=3014.539 | | E(DIHE)=1118.277 E(IMPR)=246.969 E(VDW )=791.855 E(ELEC)=-22703.231 | | E(HARM)=2523.749 E(CDIH)=21.929 E(NCS )=0.000 E(NOE )=87.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.082 E(kin)=140.054 temperature=6.466 | | Etotal =144.643 grad(E)=0.657 E(BOND)=70.366 E(ANGL)=109.088 | | E(DIHE)=8.036 E(IMPR)=6.214 E(VDW )=102.776 E(ELEC)=124.935 | | E(HARM)=21.810 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-696.180 E(kin)=10580.708 temperature=488.460 | | Etotal =-11276.888 grad(E)=38.126 E(BOND)=3841.246 E(ANGL)=2966.829 | | E(DIHE)=1120.681 E(IMPR)=247.742 E(VDW )=716.936 E(ELEC)=-22684.384 | | E(HARM)=2404.792 E(CDIH)=22.118 E(NCS )=0.000 E(NOE )=87.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1287.690 E(kin)=449.693 temperature=20.760 | | Etotal =984.578 grad(E)=1.358 E(BOND)=213.950 E(ANGL)=160.612 | | E(DIHE)=11.694 E(IMPR)=7.561 E(VDW )=131.209 E(ELEC)=218.851 | | E(HARM)=584.746 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-129.875 E(kin)=11140.530 temperature=514.304 | | Etotal =-11270.404 grad(E)=37.378 E(BOND)=3741.377 E(ANGL)=2938.764 | | E(DIHE)=1135.843 E(IMPR)=258.394 E(VDW )=720.218 E(ELEC)=-22573.596 | | E(HARM)=2411.860 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=85.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-64.151 E(kin)=10848.355 temperature=500.816 | | Etotal =-10912.505 grad(E)=38.605 E(BOND)=3925.132 E(ANGL)=3022.261 | | E(DIHE)=1135.938 E(IMPR)=254.870 E(VDW )=649.427 E(ELEC)=-22528.058 | | E(HARM)=2526.542 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=81.633 | | 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)=42.617 E(kin)=127.342 temperature=5.879 | | Etotal =136.621 grad(E)=0.634 E(BOND)=86.339 E(ANGL)=83.305 | | E(DIHE)=9.034 E(IMPR)=3.916 E(VDW )=25.941 E(ELEC)=84.732 | | E(HARM)=39.727 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=5.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-538.173 E(kin)=10647.620 temperature=491.549 | | Etotal =-11185.792 grad(E)=38.246 E(BOND)=3862.218 E(ANGL)=2980.687 | | E(DIHE)=1124.495 E(IMPR)=249.524 E(VDW )=700.059 E(ELEC)=-22645.302 | | E(HARM)=2435.230 E(CDIH)=21.525 E(NCS )=0.000 E(NOE )=85.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1148.461 E(kin)=411.283 temperature=18.987 | | Etotal =869.832 grad(E)=1.236 E(BOND)=193.685 E(ANGL)=147.167 | | E(DIHE)=12.908 E(IMPR)=7.499 E(VDW )=118.045 E(ELEC)=205.667 | | E(HARM)=509.529 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=6.918 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.01506 0.01490 -0.01670 ang. mom. [amu A/ps] : 376595.29111 368700.04415-192067.53527 kin. ener. [Kcal/mol] : 0.31591 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: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7267 SELRPN: 0 atoms have been selected out of 7267 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.00236 -0.00599 0.01762 ang. mom. [amu A/ps] : 90666.97406 -79047.51303 78159.76050 kin. ener. [Kcal/mol] : 0.15278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 20791 exclusions, 7575 interactions(1-4) and 13216 GB exclusions NBONDS: found 776034 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)=-615.829 E(kin)=10794.750 temperature=498.341 | | Etotal =-11410.579 grad(E)=36.904 E(BOND)=3741.377 E(ANGL)=2938.764 | | E(DIHE)=3407.528 E(IMPR)=258.394 E(VDW )=720.218 E(ELEC)=-22573.596 | | E(HARM)=0.000 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=85.613 | | 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 776169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-427.401 E(kin)=10946.533 temperature=505.348 | | Etotal =-11373.934 grad(E)=37.236 E(BOND)=3631.508 E(ANGL)=3181.633 | | E(DIHE)=2940.925 E(IMPR)=273.269 E(VDW )=525.667 E(ELEC)=-22071.516 | | E(HARM)=0.000 E(CDIH)=23.155 E(NCS )=0.000 E(NOE )=121.426 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-366.816 E(kin)=10812.243 temperature=499.149 | | Etotal =-11179.059 grad(E)=37.339 E(BOND)=3755.547 E(ANGL)=3144.851 | | E(DIHE)=3134.395 E(IMPR)=271.952 E(VDW )=754.588 E(ELEC)=-22373.594 | | E(HARM)=0.000 E(CDIH)=30.295 E(NCS )=0.000 E(NOE )=102.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.928 E(kin)=134.325 temperature=6.201 | | Etotal =167.523 grad(E)=0.308 E(BOND)=103.750 E(ANGL)=94.596 | | E(DIHE)=134.148 E(IMPR)=13.786 E(VDW )=116.583 E(ELEC)=178.201 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=12.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-873.717 E(kin)=10845.009 temperature=500.661 | | Etotal =-11718.726 grad(E)=36.926 E(BOND)=3574.094 E(ANGL)=3344.541 | | E(DIHE)=2870.559 E(IMPR)=284.956 E(VDW )=265.971 E(ELEC)=-22221.494 | | E(HARM)=0.000 E(CDIH)=21.597 E(NCS )=0.000 E(NOE )=141.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-682.393 E(kin)=10882.979 temperature=502.414 | | Etotal =-11565.373 grad(E)=37.080 E(BOND)=3680.807 E(ANGL)=3243.652 | | E(DIHE)=2869.994 E(IMPR)=284.965 E(VDW )=394.024 E(ELEC)=-22192.590 | | E(HARM)=0.000 E(CDIH)=30.522 E(NCS )=0.000 E(NOE )=123.253 | | 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 50 steps ----------------------- | E(kin)+E(total)=138.637 E(kin)=72.874 temperature=3.364 | | Etotal =144.281 grad(E)=0.317 E(BOND)=85.521 E(ANGL)=41.364 | | E(DIHE)=21.197 E(IMPR)=7.431 E(VDW )=66.103 E(ELEC)=75.877 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=9.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-524.605 E(kin)=10847.611 temperature=500.781 | | Etotal =-11372.216 grad(E)=37.209 E(BOND)=3718.177 E(ANGL)=3194.252 | | E(DIHE)=3002.194 E(IMPR)=278.459 E(VDW )=574.306 E(ELEC)=-22283.092 | | E(HARM)=0.000 E(CDIH)=30.409 E(NCS )=0.000 E(NOE )=113.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.475 E(kin)=113.700 temperature=5.249 | | Etotal =248.495 grad(E)=0.338 E(BOND)=102.154 E(ANGL)=88.148 | | E(DIHE)=163.400 E(IMPR)=12.844 E(VDW )=203.672 E(ELEC)=164.155 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=15.275 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1210.802 E(kin)=10902.858 temperature=503.332 | | Etotal =-12113.660 grad(E)=36.586 E(BOND)=3506.607 E(ANGL)=3329.217 | | E(DIHE)=2767.198 E(IMPR)=281.186 E(VDW )=278.504 E(ELEC)=-22411.884 | | E(HARM)=0.000 E(CDIH)=32.181 E(NCS )=0.000 E(NOE )=103.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1033.258 E(kin)=10874.882 temperature=502.040 | | Etotal =-11908.140 grad(E)=36.712 E(BOND)=3614.027 E(ANGL)=3275.841 | | E(DIHE)=2838.733 E(IMPR)=279.314 E(VDW )=304.506 E(ELEC)=-22380.059 | | E(HARM)=0.000 E(CDIH)=31.024 E(NCS )=0.000 E(NOE )=128.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.269 E(kin)=73.993 temperature=3.416 | | Etotal =126.723 grad(E)=0.247 E(BOND)=76.483 E(ANGL)=38.628 | | E(DIHE)=34.010 E(IMPR)=2.869 E(VDW )=24.398 E(ELEC)=66.233 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=17.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-694.156 E(kin)=10856.702 temperature=501.201 | | Etotal =-11550.858 grad(E)=37.043 E(BOND)=3683.461 E(ANGL)=3221.448 | | E(DIHE)=2947.707 E(IMPR)=278.744 E(VDW )=484.373 E(ELEC)=-22315.414 | | E(HARM)=0.000 E(CDIH)=30.614 E(NCS )=0.000 E(NOE )=118.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=301.323 E(kin)=102.999 temperature=4.755 | | Etotal =332.182 grad(E)=0.389 E(BOND)=106.383 E(ANGL)=84.598 | | E(DIHE)=155.316 E(IMPR)=10.625 E(VDW )=209.831 E(ELEC)=146.685 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=17.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1461.144 E(kin)=10869.251 temperature=501.780 | | Etotal =-12330.396 grad(E)=36.541 E(BOND)=3548.036 E(ANGL)=3267.294 | | E(DIHE)=2765.014 E(IMPR)=288.629 E(VDW )=466.516 E(ELEC)=-22832.943 | | E(HARM)=0.000 E(CDIH)=28.374 E(NCS )=0.000 E(NOE )=138.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1298.381 E(kin)=10862.057 temperature=501.448 | | Etotal =-12160.438 grad(E)=36.479 E(BOND)=3579.273 E(ANGL)=3282.927 | | E(DIHE)=2776.654 E(IMPR)=299.189 E(VDW )=455.052 E(ELEC)=-22717.321 | | E(HARM)=0.000 E(CDIH)=34.402 E(NCS )=0.000 E(NOE )=129.387 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.669 E(kin)=67.192 temperature=3.102 | | Etotal =108.291 grad(E)=0.264 E(BOND)=60.959 E(ANGL)=35.703 | | E(DIHE)=11.431 E(IMPR)=9.329 E(VDW )=76.460 E(ELEC)=121.423 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=7.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-845.212 E(kin)=10858.040 temperature=501.263 | | Etotal =-11703.253 grad(E)=36.902 E(BOND)=3657.414 E(ANGL)=3236.818 | | E(DIHE)=2904.944 E(IMPR)=283.855 E(VDW )=477.042 E(ELEC)=-22415.891 | | E(HARM)=0.000 E(CDIH)=31.561 E(NCS )=0.000 E(NOE )=121.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=370.984 E(kin)=95.345 temperature=4.402 | | Etotal =394.162 grad(E)=0.437 E(BOND)=107.016 E(ANGL)=79.968 | | E(DIHE)=153.659 E(IMPR)=13.594 E(VDW )=186.130 E(ELEC)=223.852 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=16.410 | | 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 797517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1540.878 E(kin)=10881.968 temperature=502.367 | | Etotal =-12422.846 grad(E)=36.407 E(BOND)=3564.199 E(ANGL)=3242.850 | | E(DIHE)=2731.644 E(IMPR)=305.365 E(VDW )=449.684 E(ELEC)=-22900.067 | | E(HARM)=0.000 E(CDIH)=32.993 E(NCS )=0.000 E(NOE )=150.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1503.297 E(kin)=10839.626 temperature=500.413 | | Etotal =-12342.923 grad(E)=36.387 E(BOND)=3569.260 E(ANGL)=3272.118 | | E(DIHE)=2756.379 E(IMPR)=303.229 E(VDW )=487.051 E(ELEC)=-22913.673 | | E(HARM)=0.000 E(CDIH)=34.708 E(NCS )=0.000 E(NOE )=148.007 | | 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)=18.867 E(kin)=51.896 temperature=2.396 | | Etotal =57.481 grad(E)=0.263 E(BOND)=55.473 E(ANGL)=44.779 | | E(DIHE)=18.130 E(IMPR)=7.940 E(VDW )=34.624 E(ELEC)=55.238 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-976.829 E(kin)=10854.357 temperature=501.093 | | Etotal =-11831.187 grad(E)=36.799 E(BOND)=3639.783 E(ANGL)=3243.878 | | E(DIHE)=2875.231 E(IMPR)=287.730 E(VDW )=479.044 E(ELEC)=-22515.448 | | E(HARM)=0.000 E(CDIH)=32.190 E(NCS )=0.000 E(NOE )=126.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=423.635 E(kin)=88.687 temperature=4.094 | | Etotal =436.371 grad(E)=0.457 E(BOND)=104.980 E(ANGL)=75.607 | | E(DIHE)=149.953 E(IMPR)=14.849 E(VDW )=167.247 E(ELEC)=283.450 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=18.476 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1786.363 E(kin)=10758.325 temperature=496.659 | | Etotal =-12544.688 grad(E)=36.254 E(BOND)=3658.734 E(ANGL)=3186.414 | | E(DIHE)=2782.866 E(IMPR)=304.768 E(VDW )=617.676 E(ELEC)=-23252.914 | | E(HARM)=0.000 E(CDIH)=39.598 E(NCS )=0.000 E(NOE )=118.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1708.289 E(kin)=10857.030 temperature=501.216 | | Etotal =-12565.319 grad(E)=36.290 E(BOND)=3548.105 E(ANGL)=3228.431 | | E(DIHE)=2747.747 E(IMPR)=308.579 E(VDW )=547.162 E(ELEC)=-23104.857 | | E(HARM)=0.000 E(CDIH)=34.160 E(NCS )=0.000 E(NOE )=125.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.611 E(kin)=54.370 temperature=2.510 | | Etotal =73.071 grad(E)=0.183 E(BOND)=59.900 E(ANGL)=34.074 | | E(DIHE)=11.959 E(IMPR)=8.140 E(VDW )=66.754 E(ELEC)=89.372 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=16.009 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1098.739 E(kin)=10854.803 temperature=501.113 | | Etotal =-11953.542 grad(E)=36.714 E(BOND)=3624.503 E(ANGL)=3241.303 | | E(DIHE)=2853.984 E(IMPR)=291.205 E(VDW )=490.397 E(ELEC)=-22613.682 | | E(HARM)=0.000 E(CDIH)=32.519 E(NCS )=0.000 E(NOE )=126.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=474.098 E(kin)=83.954 temperature=3.876 | | Etotal =484.177 grad(E)=0.464 E(BOND)=104.639 E(ANGL)=70.642 | | E(DIHE)=144.981 E(IMPR)=15.974 E(VDW )=157.152 E(ELEC)=341.373 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=18.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1989.323 E(kin)=10881.624 temperature=502.351 | | Etotal =-12870.947 grad(E)=35.946 E(BOND)=3541.950 E(ANGL)=3141.608 | | E(DIHE)=2796.082 E(IMPR)=317.360 E(VDW )=553.050 E(ELEC)=-23396.794 | | E(HARM)=0.000 E(CDIH)=39.879 E(NCS )=0.000 E(NOE )=135.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1880.277 E(kin)=10857.269 temperature=501.227 | | Etotal =-12737.546 grad(E)=36.228 E(BOND)=3538.091 E(ANGL)=3183.819 | | E(DIHE)=2810.468 E(IMPR)=318.449 E(VDW )=541.416 E(ELEC)=-23284.416 | | E(HARM)=0.000 E(CDIH)=33.842 E(NCS )=0.000 E(NOE )=120.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.632 E(kin)=62.073 temperature=2.866 | | Etotal =80.957 grad(E)=0.194 E(BOND)=51.067 E(ANGL)=46.522 | | E(DIHE)=7.224 E(IMPR)=12.601 E(VDW )=36.561 E(ELEC)=34.763 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=10.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1210.388 E(kin)=10855.155 temperature=501.130 | | Etotal =-12065.543 grad(E)=36.645 E(BOND)=3612.159 E(ANGL)=3233.091 | | E(DIHE)=2847.767 E(IMPR)=295.097 E(VDW )=497.685 E(ELEC)=-22709.502 | | E(HARM)=0.000 E(CDIH)=32.708 E(NCS )=0.000 E(NOE )=125.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=517.664 E(kin)=81.194 temperature=3.748 | | Etotal =526.440 grad(E)=0.468 E(BOND)=103.305 E(ANGL)=70.648 | | E(DIHE)=135.115 E(IMPR)=18.229 E(VDW )=147.235 E(ELEC)=393.888 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=17.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 839085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2172.582 E(kin)=10759.236 temperature=496.701 | | Etotal =-12931.818 grad(E)=36.132 E(BOND)=3542.351 E(ANGL)=3235.654 | | E(DIHE)=2754.125 E(IMPR)=308.204 E(VDW )=516.084 E(ELEC)=-23425.651 | | E(HARM)=0.000 E(CDIH)=29.031 E(NCS )=0.000 E(NOE )=108.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2102.810 E(kin)=10852.169 temperature=500.992 | | Etotal =-12954.979 grad(E)=36.004 E(BOND)=3499.088 E(ANGL)=3201.823 | | E(DIHE)=2756.270 E(IMPR)=311.015 E(VDW )=613.830 E(ELEC)=-23478.446 | | E(HARM)=0.000 E(CDIH)=30.044 E(NCS )=0.000 E(NOE )=111.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.662 E(kin)=67.428 temperature=3.113 | | Etotal =78.904 grad(E)=0.255 E(BOND)=51.942 E(ANGL)=45.591 | | E(DIHE)=16.659 E(IMPR)=7.151 E(VDW )=49.683 E(ELEC)=44.625 | | E(HARM)=0.000 E(CDIH)=7.472 E(NCS )=0.000 E(NOE )=7.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1321.940 E(kin)=10854.782 temperature=501.112 | | Etotal =-12176.722 grad(E)=36.565 E(BOND)=3598.025 E(ANGL)=3229.183 | | E(DIHE)=2836.330 E(IMPR)=297.086 E(VDW )=512.204 E(ELEC)=-22805.620 | | E(HARM)=0.000 E(CDIH)=32.375 E(NCS )=0.000 E(NOE )=123.695 | | 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 400 steps ----------------------- | E(kin)+E(total)=567.492 E(kin)=79.610 temperature=3.675 | | Etotal =574.283 grad(E)=0.495 E(BOND)=105.231 E(ANGL)=68.804 | | E(DIHE)=130.093 E(IMPR)=18.024 E(VDW )=144.057 E(ELEC)=447.966 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=17.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 841317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2233.941 E(kin)=10832.684 temperature=500.092 | | Etotal =-13066.626 grad(E)=35.752 E(BOND)=3448.285 E(ANGL)=3205.319 | | E(DIHE)=2761.215 E(IMPR)=307.268 E(VDW )=443.131 E(ELEC)=-23372.511 | | E(HARM)=0.000 E(CDIH)=38.342 E(NCS )=0.000 E(NOE )=102.325 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2198.732 E(kin)=10839.733 temperature=500.418 | | Etotal =-13038.465 grad(E)=35.886 E(BOND)=3467.983 E(ANGL)=3170.339 | | E(DIHE)=2757.473 E(IMPR)=309.394 E(VDW )=469.546 E(ELEC)=-23349.640 | | E(HARM)=0.000 E(CDIH)=33.512 E(NCS )=0.000 E(NOE )=102.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.804 E(kin)=57.058 temperature=2.634 | | Etotal =78.601 grad(E)=0.252 E(BOND)=48.210 E(ANGL)=49.833 | | E(DIHE)=12.247 E(IMPR)=5.574 E(VDW )=30.593 E(ELEC)=59.692 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=10.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1419.362 E(kin)=10853.110 temperature=501.035 | | Etotal =-12272.471 grad(E)=36.489 E(BOND)=3583.576 E(ANGL)=3222.645 | | E(DIHE)=2827.568 E(IMPR)=298.454 E(VDW )=507.464 E(ELEC)=-22866.066 | | E(HARM)=0.000 E(CDIH)=32.501 E(NCS )=0.000 E(NOE )=121.388 | | 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 450 steps ----------------------- | E(kin)+E(total)=602.132 E(kin)=77.574 temperature=3.581 | | Etotal =605.959 grad(E)=0.520 E(BOND)=108.497 E(ANGL)=69.469 | | E(DIHE)=125.198 E(IMPR)=17.526 E(VDW )=136.859 E(ELEC)=456.074 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=17.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 853386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2289.436 E(kin)=10816.672 temperature=499.353 | | Etotal =-13106.108 grad(E)=36.039 E(BOND)=3536.779 E(ANGL)=3210.395 | | E(DIHE)=2721.624 E(IMPR)=318.513 E(VDW )=390.435 E(ELEC)=-23456.365 | | E(HARM)=0.000 E(CDIH)=33.024 E(NCS )=0.000 E(NOE )=139.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2239.219 E(kin)=10839.548 temperature=500.409 | | Etotal =-13078.767 grad(E)=35.764 E(BOND)=3460.634 E(ANGL)=3225.947 | | E(DIHE)=2730.905 E(IMPR)=320.597 E(VDW )=459.184 E(ELEC)=-23439.893 | | E(HARM)=0.000 E(CDIH)=35.017 E(NCS )=0.000 E(NOE )=128.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.366 E(kin)=52.347 temperature=2.417 | | Etotal =56.255 grad(E)=0.203 E(BOND)=52.367 E(ANGL)=45.839 | | E(DIHE)=11.110 E(IMPR)=5.380 E(VDW )=32.085 E(ELEC)=33.897 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=16.240 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1501.347 E(kin)=10851.754 temperature=500.973 | | Etotal =-12353.101 grad(E)=36.417 E(BOND)=3571.282 E(ANGL)=3222.975 | | E(DIHE)=2817.902 E(IMPR)=300.668 E(VDW )=502.636 E(ELEC)=-22923.449 | | E(HARM)=0.000 E(CDIH)=32.753 E(NCS )=0.000 E(NOE )=122.133 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=621.958 E(kin)=75.541 temperature=3.487 | | Etotal =623.934 grad(E)=0.543 E(BOND)=110.585 E(ANGL)=67.487 | | E(DIHE)=122.313 E(IMPR)=17.985 E(VDW )=131.034 E(ELEC)=465.782 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=17.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 863862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 874332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2502.568 E(kin)=10846.335 temperature=500.722 | | Etotal =-13348.903 grad(E)=35.694 E(BOND)=3453.262 E(ANGL)=3120.863 | | E(DIHE)=2698.585 E(IMPR)=323.757 E(VDW )=571.415 E(ELEC)=-23683.143 | | E(HARM)=0.000 E(CDIH)=30.162 E(NCS )=0.000 E(NOE )=136.195 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2370.722 E(kin)=10856.438 temperature=501.189 | | Etotal =-13227.160 grad(E)=35.652 E(BOND)=3448.123 E(ANGL)=3168.081 | | E(DIHE)=2714.058 E(IMPR)=323.714 E(VDW )=439.305 E(ELEC)=-23482.355 | | E(HARM)=0.000 E(CDIH)=32.194 E(NCS )=0.000 E(NOE )=129.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.484 E(kin)=54.536 temperature=2.518 | | Etotal =93.973 grad(E)=0.236 E(BOND)=51.937 E(ANGL)=39.816 | | E(DIHE)=13.248 E(IMPR)=7.196 E(VDW )=53.877 E(ELEC)=113.914 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=8.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1580.381 E(kin)=10852.179 temperature=500.992 | | Etotal =-12432.561 grad(E)=36.347 E(BOND)=3560.085 E(ANGL)=3217.984 | | E(DIHE)=2808.461 E(IMPR)=302.763 E(VDW )=496.879 E(ELEC)=-22974.259 | | E(HARM)=0.000 E(CDIH)=32.702 E(NCS )=0.000 E(NOE )=122.823 | | 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 550 steps ----------------------- | E(kin)+E(total)=643.860 E(kin)=73.891 temperature=3.411 | | Etotal =646.410 grad(E)=0.567 E(BOND)=112.321 E(ANGL)=67.332 | | E(DIHE)=120.447 E(IMPR)=18.511 E(VDW )=127.297 E(ELEC)=473.525 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=17.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 877203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2598.137 E(kin)=10857.088 temperature=501.219 | | Etotal =-13455.225 grad(E)=35.297 E(BOND)=3455.223 E(ANGL)=3155.696 | | E(DIHE)=2702.105 E(IMPR)=312.568 E(VDW )=670.633 E(ELEC)=-23903.248 | | E(HARM)=0.000 E(CDIH)=35.865 E(NCS )=0.000 E(NOE )=115.933 | | 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)=-2593.908 E(kin)=10841.497 temperature=500.499 | | Etotal =-13435.405 grad(E)=35.502 E(BOND)=3422.600 E(ANGL)=3153.330 | | E(DIHE)=2716.386 E(IMPR)=312.240 E(VDW )=628.138 E(ELEC)=-23820.948 | | E(HARM)=0.000 E(CDIH)=30.865 E(NCS )=0.000 E(NOE )=121.983 | | 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)=38.660 E(kin)=42.871 temperature=1.979 | | Etotal =45.291 grad(E)=0.142 E(BOND)=54.630 E(ANGL)=45.857 | | E(DIHE)=8.384 E(IMPR)=11.473 E(VDW )=27.216 E(ELEC)=66.275 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=9.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1664.842 E(kin)=10851.289 temperature=500.951 | | Etotal =-12516.131 grad(E)=36.277 E(BOND)=3548.628 E(ANGL)=3212.597 | | E(DIHE)=2800.788 E(IMPR)=303.553 E(VDW )=507.817 E(ELEC)=-23044.816 | | E(HARM)=0.000 E(CDIH)=32.549 E(NCS )=0.000 E(NOE )=122.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=677.202 E(kin)=71.880 temperature=3.318 | | Etotal =678.248 grad(E)=0.592 E(BOND)=115.141 E(ANGL)=68.193 | | E(DIHE)=118.119 E(IMPR)=18.219 E(VDW )=127.405 E(ELEC)=510.557 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=16.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 889694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2638.661 E(kin)=10891.872 temperature=502.825 | | Etotal =-13530.533 grad(E)=35.302 E(BOND)=3401.106 E(ANGL)=3149.310 | | E(DIHE)=2739.845 E(IMPR)=314.644 E(VDW )=523.361 E(ELEC)=-23803.353 | | E(HARM)=0.000 E(CDIH)=27.456 E(NCS )=0.000 E(NOE )=117.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.582 E(kin)=10837.984 temperature=500.337 | | Etotal =-13490.566 grad(E)=35.434 E(BOND)=3420.554 E(ANGL)=3160.428 | | E(DIHE)=2707.324 E(IMPR)=318.777 E(VDW )=641.311 E(ELEC)=-23885.625 | | E(HARM)=0.000 E(CDIH)=31.536 E(NCS )=0.000 E(NOE )=115.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.837 E(kin)=50.646 temperature=2.338 | | Etotal =65.568 grad(E)=0.157 E(BOND)=55.226 E(ANGL)=49.992 | | E(DIHE)=14.912 E(IMPR)=6.689 E(VDW )=59.425 E(ELEC)=64.491 | | E(HARM)=0.000 E(CDIH)=7.743 E(NCS )=0.000 E(NOE )=10.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1740.822 E(kin)=10850.266 temperature=500.904 | | Etotal =-12591.088 grad(E)=36.212 E(BOND)=3538.776 E(ANGL)=3208.584 | | E(DIHE)=2793.599 E(IMPR)=304.724 E(VDW )=518.086 E(ELEC)=-23109.494 | | E(HARM)=0.000 E(CDIH)=32.471 E(NCS )=0.000 E(NOE )=122.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=701.997 E(kin)=70.564 temperature=3.258 | | Etotal =701.702 grad(E)=0.613 E(BOND)=116.777 E(ANGL)=68.397 | | E(DIHE)=116.259 E(IMPR)=18.064 E(VDW )=128.531 E(ELEC)=539.569 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=16.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 899034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2626.084 E(kin)=10868.240 temperature=501.734 | | Etotal =-13494.324 grad(E)=35.601 E(BOND)=3450.487 E(ANGL)=3221.993 | | E(DIHE)=2678.531 E(IMPR)=299.789 E(VDW )=366.942 E(ELEC)=-23679.406 | | E(HARM)=0.000 E(CDIH)=28.624 E(NCS )=0.000 E(NOE )=138.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.997 E(kin)=10829.294 temperature=499.936 | | Etotal =-13401.291 grad(E)=35.557 E(BOND)=3430.019 E(ANGL)=3168.293 | | E(DIHE)=2701.068 E(IMPR)=316.733 E(VDW )=451.994 E(ELEC)=-23621.064 | | E(HARM)=0.000 E(CDIH)=31.150 E(NCS )=0.000 E(NOE )=120.516 | | 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)=39.510 E(kin)=59.250 temperature=2.735 | | Etotal =63.127 grad(E)=0.157 E(BOND)=48.129 E(ANGL)=48.878 | | E(DIHE)=14.110 E(IMPR)=6.557 E(VDW )=33.726 E(ELEC)=41.310 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=9.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1800.192 E(kin)=10848.768 temperature=500.835 | | Etotal =-12648.959 grad(E)=36.165 E(BOND)=3531.008 E(ANGL)=3205.706 | | E(DIHE)=2786.990 E(IMPR)=305.582 E(VDW )=513.365 E(ELEC)=-23146.034 | | E(HARM)=0.000 E(CDIH)=32.377 E(NCS )=0.000 E(NOE )=122.049 | | 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 700 steps ----------------------- | E(kin)+E(total)=709.601 E(kin)=70.025 temperature=3.233 | | Etotal =707.841 grad(E)=0.616 E(BOND)=116.674 E(ANGL)=67.987 | | E(DIHE)=114.599 E(IMPR)=17.766 E(VDW )=125.345 E(ELEC)=536.488 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=16.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 905252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2615.930 E(kin)=10774.254 temperature=497.395 | | Etotal =-13390.185 grad(E)=35.621 E(BOND)=3485.275 E(ANGL)=3175.629 | | E(DIHE)=2695.553 E(IMPR)=293.541 E(VDW )=394.719 E(ELEC)=-23595.953 | | E(HARM)=0.000 E(CDIH)=29.262 E(NCS )=0.000 E(NOE )=131.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.472 E(kin)=10826.960 temperature=499.828 | | Etotal =-13430.432 grad(E)=35.580 E(BOND)=3429.834 E(ANGL)=3158.392 | | E(DIHE)=2698.123 E(IMPR)=303.753 E(VDW )=402.097 E(ELEC)=-23578.447 | | E(HARM)=0.000 E(CDIH)=32.988 E(NCS )=0.000 E(NOE )=122.828 | | 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)=44.776 E(kin)=59.056 temperature=2.726 | | Etotal =68.514 grad(E)=0.213 E(BOND)=55.660 E(ANGL)=46.799 | | E(DIHE)=13.707 E(IMPR)=9.012 E(VDW )=27.600 E(ELEC)=42.882 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=11.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1853.744 E(kin)=10847.314 temperature=500.768 | | Etotal =-12701.058 grad(E)=36.126 E(BOND)=3524.263 E(ANGL)=3202.551 | | E(DIHE)=2781.065 E(IMPR)=305.460 E(VDW )=505.947 E(ELEC)=-23174.862 | | E(HARM)=0.000 E(CDIH)=32.417 E(NCS )=0.000 E(NOE )=122.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=714.316 E(kin)=69.561 temperature=3.211 | | Etotal =711.301 grad(E)=0.615 E(BOND)=116.399 E(ANGL)=67.819 | | E(DIHE)=112.966 E(IMPR)=17.327 E(VDW )=124.439 E(ELEC)=529.517 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=15.802 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 914193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2581.090 E(kin)=10892.205 temperature=502.840 | | Etotal =-13473.295 grad(E)=35.422 E(BOND)=3383.029 E(ANGL)=3228.832 | | E(DIHE)=2700.233 E(IMPR)=319.150 E(VDW )=479.873 E(ELEC)=-23695.341 | | E(HARM)=0.000 E(CDIH)=33.370 E(NCS )=0.000 E(NOE )=77.561 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.818 E(kin)=10828.236 temperature=499.887 | | Etotal =-13405.054 grad(E)=35.581 E(BOND)=3439.929 E(ANGL)=3213.354 | | E(DIHE)=2713.254 E(IMPR)=303.367 E(VDW )=480.505 E(ELEC)=-23693.407 | | E(HARM)=0.000 E(CDIH)=33.399 E(NCS )=0.000 E(NOE )=104.545 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.231 E(kin)=46.553 temperature=2.149 | | Etotal =49.432 grad(E)=0.136 E(BOND)=52.064 E(ANGL)=35.130 | | E(DIHE)=10.431 E(IMPR)=8.934 E(VDW )=61.743 E(ELEC)=75.084 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=13.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1898.936 E(kin)=10846.122 temperature=500.713 | | Etotal =-12745.057 grad(E)=36.092 E(BOND)=3518.992 E(ANGL)=3203.227 | | E(DIHE)=2776.827 E(IMPR)=305.329 E(VDW )=504.357 E(ELEC)=-23207.271 | | E(HARM)=0.000 E(CDIH)=32.479 E(NCS )=0.000 E(NOE )=121.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=713.472 E(kin)=68.506 temperature=3.163 | | Etotal =709.591 grad(E)=0.611 E(BOND)=115.274 E(ANGL)=66.302 | | E(DIHE)=110.634 E(IMPR)=16.932 E(VDW )=121.628 E(ELEC)=528.178 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=16.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 919348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2610.626 E(kin)=10831.048 temperature=500.017 | | Etotal =-13441.673 grad(E)=35.506 E(BOND)=3356.472 E(ANGL)=3246.291 | | E(DIHE)=2652.288 E(IMPR)=311.874 E(VDW )=414.708 E(ELEC)=-23586.888 | | E(HARM)=0.000 E(CDIH)=37.542 E(NCS )=0.000 E(NOE )=126.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2588.041 E(kin)=10832.585 temperature=500.088 | | Etotal =-13420.626 grad(E)=35.575 E(BOND)=3421.082 E(ANGL)=3210.273 | | E(DIHE)=2681.612 E(IMPR)=316.815 E(VDW )=390.529 E(ELEC)=-23578.730 | | E(HARM)=0.000 E(CDIH)=29.362 E(NCS )=0.000 E(NOE )=108.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.836 E(kin)=54.582 temperature=2.520 | | Etotal =61.254 grad(E)=0.314 E(BOND)=55.358 E(ANGL)=36.605 | | E(DIHE)=14.874 E(IMPR)=8.912 E(VDW )=42.278 E(ELEC)=49.845 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=16.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1939.471 E(kin)=10845.325 temperature=500.676 | | Etotal =-12784.797 grad(E)=36.062 E(BOND)=3513.233 E(ANGL)=3203.641 | | E(DIHE)=2771.226 E(IMPR)=306.005 E(VDW )=497.661 E(ELEC)=-23229.122 | | E(HARM)=0.000 E(CDIH)=32.295 E(NCS )=0.000 E(NOE )=120.264 | | 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 850 steps ----------------------- | E(kin)+E(total)=710.934 E(kin)=67.841 temperature=3.132 | | Etotal =706.674 grad(E)=0.610 E(BOND)=114.967 E(ANGL)=64.953 | | E(DIHE)=109.704 E(IMPR)=16.787 E(VDW )=121.432 E(ELEC)=519.949 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=16.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2846.418 E(kin)=10902.049 temperature=503.294 | | Etotal =-13748.467 grad(E)=35.440 E(BOND)=3298.263 E(ANGL)=3214.093 | | E(DIHE)=2669.468 E(IMPR)=309.044 E(VDW )=460.077 E(ELEC)=-23843.176 | | E(HARM)=0.000 E(CDIH)=27.528 E(NCS )=0.000 E(NOE )=116.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2748.930 E(kin)=10862.525 temperature=501.470 | | Etotal =-13611.455 grad(E)=35.463 E(BOND)=3412.026 E(ANGL)=3179.366 | | E(DIHE)=2665.228 E(IMPR)=312.120 E(VDW )=436.288 E(ELEC)=-23774.621 | | E(HARM)=0.000 E(CDIH)=31.925 E(NCS )=0.000 E(NOE )=126.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.555 E(kin)=44.112 temperature=2.036 | | Etotal =60.957 grad(E)=0.195 E(BOND)=52.313 E(ANGL)=38.320 | | E(DIHE)=14.124 E(IMPR)=6.866 E(VDW )=18.411 E(ELEC)=69.454 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=5.786 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1984.441 E(kin)=10846.281 temperature=500.720 | | Etotal =-12830.722 grad(E)=36.028 E(BOND)=3507.610 E(ANGL)=3202.293 | | E(DIHE)=2765.337 E(IMPR)=306.345 E(VDW )=494.251 E(ELEC)=-23259.427 | | E(HARM)=0.000 E(CDIH)=32.275 E(NCS )=0.000 E(NOE )=120.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=715.484 E(kin)=66.860 temperature=3.087 | | Etotal =712.535 grad(E)=0.610 E(BOND)=114.772 E(ANGL)=64.008 | | E(DIHE)=109.393 E(IMPR)=16.454 E(VDW )=118.924 E(ELEC)=520.777 | | E(HARM)=0.000 E(CDIH)=6.711 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 924786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2922.296 E(kin)=10806.420 temperature=498.880 | | Etotal =-13728.716 grad(E)=35.520 E(BOND)=3399.006 E(ANGL)=3217.309 | | E(DIHE)=2633.023 E(IMPR)=316.699 E(VDW )=436.016 E(ELEC)=-23889.072 | | E(HARM)=0.000 E(CDIH)=31.990 E(NCS )=0.000 E(NOE )=126.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2892.768 E(kin)=10838.814 temperature=500.375 | | Etotal =-13731.582 grad(E)=35.356 E(BOND)=3400.881 E(ANGL)=3191.595 | | E(DIHE)=2680.867 E(IMPR)=310.491 E(VDW )=410.275 E(ELEC)=-23867.952 | | E(HARM)=0.000 E(CDIH)=34.350 E(NCS )=0.000 E(NOE )=107.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.075 E(kin)=47.557 temperature=2.195 | | Etotal =53.710 grad(E)=0.185 E(BOND)=53.168 E(ANGL)=51.225 | | E(DIHE)=22.019 E(IMPR)=9.444 E(VDW )=20.215 E(ELEC)=40.954 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=6.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2032.248 E(kin)=10845.888 temperature=500.702 | | Etotal =-12878.136 grad(E)=35.993 E(BOND)=3501.993 E(ANGL)=3201.730 | | E(DIHE)=2760.891 E(IMPR)=306.563 E(VDW )=489.832 E(ELEC)=-23291.455 | | E(HARM)=0.000 E(CDIH)=32.384 E(NCS )=0.000 E(NOE )=119.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=725.370 E(kin)=66.006 temperature=3.047 | | Etotal =722.220 grad(E)=0.614 E(BOND)=114.874 E(ANGL)=63.444 | | E(DIHE)=108.251 E(IMPR)=16.188 E(VDW )=117.353 E(ELEC)=524.868 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=16.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2915.651 E(kin)=10865.015 temperature=501.585 | | Etotal =-13780.666 grad(E)=35.089 E(BOND)=3311.451 E(ANGL)=3171.645 | | E(DIHE)=2638.663 E(IMPR)=317.310 E(VDW )=378.252 E(ELEC)=-23758.756 | | E(HARM)=0.000 E(CDIH)=51.207 E(NCS )=0.000 E(NOE )=109.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2929.393 E(kin)=10829.462 temperature=499.943 | | Etotal =-13758.855 grad(E)=35.271 E(BOND)=3382.415 E(ANGL)=3179.715 | | E(DIHE)=2621.411 E(IMPR)=318.343 E(VDW )=433.205 E(ELEC)=-23858.346 | | E(HARM)=0.000 E(CDIH)=31.922 E(NCS )=0.000 E(NOE )=132.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.030 E(kin)=58.843 temperature=2.717 | | Etotal =64.731 grad(E)=0.192 E(BOND)=52.515 E(ANGL)=32.653 | | E(DIHE)=8.695 E(IMPR)=9.288 E(VDW )=39.134 E(ELEC)=62.520 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=11.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2077.105 E(kin)=10845.067 temperature=500.664 | | Etotal =-12922.172 grad(E)=35.957 E(BOND)=3496.014 E(ANGL)=3200.629 | | E(DIHE)=2753.917 E(IMPR)=307.152 E(VDW )=487.000 E(ELEC)=-23319.799 | | E(HARM)=0.000 E(CDIH)=32.361 E(NCS )=0.000 E(NOE )=120.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=733.587 E(kin)=65.764 temperature=3.036 | | Etotal =729.778 grad(E)=0.620 E(BOND)=115.557 E(ANGL)=62.452 | | E(DIHE)=109.819 E(IMPR)=16.120 E(VDW )=115.378 E(ELEC)=526.472 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=16.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2930.879 E(kin)=10915.419 temperature=503.912 | | Etotal =-13846.298 grad(E)=35.157 E(BOND)=3321.925 E(ANGL)=3192.916 | | E(DIHE)=2673.111 E(IMPR)=295.673 E(VDW )=210.576 E(ELEC)=-23684.717 | | E(HARM)=0.000 E(CDIH)=33.742 E(NCS )=0.000 E(NOE )=110.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2877.373 E(kin)=10835.354 temperature=500.215 | | Etotal =-13712.727 grad(E)=35.292 E(BOND)=3380.380 E(ANGL)=3202.191 | | E(DIHE)=2663.656 E(IMPR)=312.244 E(VDW )=319.616 E(ELEC)=-23743.979 | | E(HARM)=0.000 E(CDIH)=35.293 E(NCS )=0.000 E(NOE )=117.872 | | 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)=35.463 E(kin)=51.770 temperature=2.390 | | Etotal =62.481 grad(E)=0.156 E(BOND)=47.589 E(ANGL)=33.073 | | E(DIHE)=8.514 E(IMPR)=6.004 E(VDW )=76.161 E(ELEC)=67.215 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=6.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2115.213 E(kin)=10844.604 temperature=500.642 | | Etotal =-12959.817 grad(E)=35.925 E(BOND)=3490.508 E(ANGL)=3200.703 | | E(DIHE)=2749.619 E(IMPR)=307.394 E(VDW )=479.030 E(ELEC)=-23339.998 | | E(HARM)=0.000 E(CDIH)=32.500 E(NCS )=0.000 E(NOE )=120.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=735.953 E(kin)=65.199 temperature=3.010 | | Etotal =731.946 grad(E)=0.623 E(BOND)=115.895 E(ANGL)=61.374 | | E(DIHE)=108.899 E(IMPR)=15.823 E(VDW )=119.268 E(ELEC)=521.871 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=15.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 924620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2798.487 E(kin)=10798.263 temperature=498.503 | | Etotal =-13596.751 grad(E)=35.288 E(BOND)=3378.528 E(ANGL)=3254.536 | | E(DIHE)=2694.346 E(IMPR)=327.551 E(VDW )=294.990 E(ELEC)=-23704.162 | | E(HARM)=0.000 E(CDIH)=37.492 E(NCS )=0.000 E(NOE )=119.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2933.842 E(kin)=10811.532 temperature=499.116 | | Etotal =-13745.374 grad(E)=35.186 E(BOND)=3376.093 E(ANGL)=3220.011 | | E(DIHE)=2675.540 E(IMPR)=310.720 E(VDW )=284.901 E(ELEC)=-23763.230 | | E(HARM)=0.000 E(CDIH)=34.393 E(NCS )=0.000 E(NOE )=116.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.645 E(kin)=65.764 temperature=3.036 | | Etotal =94.675 grad(E)=0.242 E(BOND)=57.871 E(ANGL)=37.767 | | E(DIHE)=8.175 E(IMPR)=12.940 E(VDW )=37.463 E(ELEC)=46.929 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=11.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2152.424 E(kin)=10843.101 temperature=500.573 | | Etotal =-12995.524 grad(E)=35.892 E(BOND)=3485.307 E(ANGL)=3201.581 | | E(DIHE)=2746.252 E(IMPR)=307.545 E(VDW )=470.206 E(ELEC)=-23359.236 | | E(HARM)=0.000 E(CDIH)=32.586 E(NCS )=0.000 E(NOE )=120.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=739.064 E(kin)=65.587 temperature=3.028 | | Etotal =733.877 grad(E)=0.630 E(BOND)=116.367 E(ANGL)=60.634 | | E(DIHE)=107.522 E(IMPR)=15.719 E(VDW )=123.601 E(ELEC)=517.534 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=15.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2805.171 E(kin)=10669.947 temperature=492.579 | | Etotal =-13475.118 grad(E)=35.737 E(BOND)=3458.288 E(ANGL)=3273.459 | | E(DIHE)=2713.512 E(IMPR)=299.218 E(VDW )=246.122 E(ELEC)=-23598.337 | | E(HARM)=0.000 E(CDIH)=28.320 E(NCS )=0.000 E(NOE )=104.300 | | 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)=-2824.651 E(kin)=10830.157 temperature=499.976 | | Etotal =-13654.809 grad(E)=35.296 E(BOND)=3391.376 E(ANGL)=3214.189 | | E(DIHE)=2706.192 E(IMPR)=302.684 E(VDW )=279.551 E(ELEC)=-23700.118 | | E(HARM)=0.000 E(CDIH)=28.726 E(NCS )=0.000 E(NOE )=122.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.793 E(kin)=60.821 temperature=2.808 | | Etotal =67.082 grad(E)=0.235 E(BOND)=47.832 E(ANGL)=42.909 | | E(DIHE)=12.465 E(IMPR)=10.676 E(VDW )=28.030 E(ELEC)=47.765 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=12.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2181.651 E(kin)=10842.538 temperature=500.547 | | Etotal =-13024.189 grad(E)=35.866 E(BOND)=3481.223 E(ANGL)=3202.129 | | E(DIHE)=2744.510 E(IMPR)=307.334 E(VDW )=461.916 E(ELEC)=-23374.057 | | E(HARM)=0.000 E(CDIH)=32.419 E(NCS )=0.000 E(NOE )=120.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=735.740 E(kin)=65.441 temperature=3.021 | | Etotal =730.363 grad(E)=0.630 E(BOND)=115.841 E(ANGL)=60.028 | | E(DIHE)=105.508 E(IMPR)=15.565 E(VDW )=127.118 E(ELEC)=511.007 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=15.549 | | 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 924068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2842.558 E(kin)=10777.891 temperature=497.563 | | Etotal =-13620.448 grad(E)=35.420 E(BOND)=3376.579 E(ANGL)=3191.840 | | E(DIHE)=2696.301 E(IMPR)=301.644 E(VDW )=327.310 E(ELEC)=-23690.823 | | E(HARM)=0.000 E(CDIH)=31.558 E(NCS )=0.000 E(NOE )=145.144 | | 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)=-2838.534 E(kin)=10837.034 temperature=500.293 | | Etotal =-13675.567 grad(E)=35.273 E(BOND)=3385.000 E(ANGL)=3224.088 | | E(DIHE)=2703.369 E(IMPR)=298.480 E(VDW )=308.328 E(ELEC)=-23736.060 | | E(HARM)=0.000 E(CDIH)=31.363 E(NCS )=0.000 E(NOE )=109.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.158 E(kin)=50.918 temperature=2.351 | | Etotal =58.193 grad(E)=0.270 E(BOND)=51.955 E(ANGL)=40.696 | | E(DIHE)=10.499 E(IMPR)=6.104 E(VDW )=40.228 E(ELEC)=57.503 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=14.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2209.021 E(kin)=10842.309 temperature=500.536 | | Etotal =-13051.330 grad(E)=35.841 E(BOND)=3477.214 E(ANGL)=3203.044 | | E(DIHE)=2742.796 E(IMPR)=306.965 E(VDW )=455.517 E(ELEC)=-23389.140 | | E(HARM)=0.000 E(CDIH)=32.375 E(NCS )=0.000 E(NOE )=119.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=732.149 E(kin)=64.910 temperature=2.997 | | Etotal =726.834 grad(E)=0.630 E(BOND)=115.508 E(ANGL)=59.510 | | E(DIHE)=103.635 E(IMPR)=15.390 E(VDW )=128.433 E(ELEC)=505.587 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=15.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2861.296 E(kin)=10930.239 temperature=504.596 | | Etotal =-13791.534 grad(E)=35.011 E(BOND)=3374.083 E(ANGL)=3180.601 | | E(DIHE)=2639.373 E(IMPR)=317.102 E(VDW )=93.185 E(ELEC)=-23539.841 | | E(HARM)=0.000 E(CDIH)=26.867 E(NCS )=0.000 E(NOE )=117.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2785.656 E(kin)=10836.332 temperature=500.261 | | Etotal =-13621.988 grad(E)=35.351 E(BOND)=3392.776 E(ANGL)=3221.767 | | E(DIHE)=2670.903 E(IMPR)=297.860 E(VDW )=242.896 E(ELEC)=-23600.380 | | E(HARM)=0.000 E(CDIH)=28.190 E(NCS )=0.000 E(NOE )=124.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.391 E(kin)=62.933 temperature=2.905 | | Etotal =74.982 grad(E)=0.160 E(BOND)=56.534 E(ANGL)=51.910 | | E(DIHE)=14.420 E(IMPR)=12.556 E(VDW )=86.007 E(ELEC)=82.880 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=11.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2232.086 E(kin)=10842.070 temperature=500.525 | | Etotal =-13074.156 grad(E)=35.822 E(BOND)=3473.836 E(ANGL)=3203.793 | | E(DIHE)=2739.920 E(IMPR)=306.601 E(VDW )=447.012 E(ELEC)=-23397.590 | | E(HARM)=0.000 E(CDIH)=32.207 E(NCS )=0.000 E(NOE )=120.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=726.251 E(kin)=64.843 temperature=2.993 | | Etotal =721.031 grad(E)=0.626 E(BOND)=114.935 E(ANGL)=59.339 | | E(DIHE)=102.554 E(IMPR)=15.391 E(VDW )=133.668 E(ELEC)=497.375 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=15.506 | | 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 921533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2629.829 E(kin)=10822.897 temperature=499.640 | | Etotal =-13452.726 grad(E)=35.302 E(BOND)=3441.253 E(ANGL)=3234.063 | | E(DIHE)=2663.645 E(IMPR)=289.648 E(VDW )=252.580 E(ELEC)=-23462.981 | | E(HARM)=0.000 E(CDIH)=18.984 E(NCS )=0.000 E(NOE )=110.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2770.257 E(kin)=10799.109 temperature=498.542 | | Etotal =-13569.366 grad(E)=35.338 E(BOND)=3383.621 E(ANGL)=3223.597 | | E(DIHE)=2667.121 E(IMPR)=308.001 E(VDW )=193.292 E(ELEC)=-23501.041 | | E(HARM)=0.000 E(CDIH)=32.579 E(NCS )=0.000 E(NOE )=123.464 | | 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 50 steps ----------------------- | E(kin)+E(total)=75.372 E(kin)=52.965 temperature=2.445 | | Etotal =95.636 grad(E)=0.221 E(BOND)=57.411 E(ANGL)=41.842 | | E(DIHE)=12.773 E(IMPR)=5.761 E(VDW )=34.701 E(ELEC)=59.952 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=10.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2252.785 E(kin)=10840.417 temperature=500.449 | | Etotal =-13093.203 grad(E)=35.803 E(BOND)=3470.366 E(ANGL)=3204.555 | | E(DIHE)=2737.120 E(IMPR)=306.655 E(VDW )=437.253 E(ELEC)=-23401.569 | | E(HARM)=0.000 E(CDIH)=32.222 E(NCS )=0.000 E(NOE )=120.195 | | 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 1300 steps ----------------------- | E(kin)+E(total)=719.781 E(kin)=64.954 temperature=2.999 | | Etotal =713.661 grad(E)=0.622 E(BOND)=114.585 E(ANGL)=58.885 | | E(DIHE)=101.564 E(IMPR)=15.136 E(VDW )=140.024 E(ELEC)=488.263 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=15.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 921832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2757.331 E(kin)=10835.523 temperature=500.223 | | Etotal =-13592.853 grad(E)=35.274 E(BOND)=3440.541 E(ANGL)=3209.164 | | E(DIHE)=2674.310 E(IMPR)=295.598 E(VDW )=164.223 E(ELEC)=-23522.935 | | E(HARM)=0.000 E(CDIH)=29.513 E(NCS )=0.000 E(NOE )=116.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2672.912 E(kin)=10846.521 temperature=500.731 | | Etotal =-13519.433 grad(E)=35.499 E(BOND)=3406.457 E(ANGL)=3233.040 | | E(DIHE)=2662.394 E(IMPR)=305.932 E(VDW )=186.359 E(ELEC)=-23464.122 | | E(HARM)=0.000 E(CDIH)=28.596 E(NCS )=0.000 E(NOE )=121.911 | | 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)=55.629 E(kin)=44.169 temperature=2.039 | | Etotal =71.546 grad(E)=0.207 E(BOND)=57.417 E(ANGL)=39.461 | | E(DIHE)=7.107 E(IMPR)=9.666 E(VDW )=43.128 E(ELEC)=40.623 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=15.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2268.346 E(kin)=10840.643 temperature=500.460 | | Etotal =-13108.989 grad(E)=35.792 E(BOND)=3467.999 E(ANGL)=3205.610 | | E(DIHE)=2734.353 E(IMPR)=306.628 E(VDW )=427.961 E(ELEC)=-23403.886 | | E(HARM)=0.000 E(CDIH)=32.087 E(NCS )=0.000 E(NOE )=120.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=710.849 E(kin)=64.314 temperature=2.969 | | Etotal =705.065 grad(E)=0.614 E(BOND)=113.627 E(ANGL)=58.529 | | E(DIHE)=100.669 E(IMPR)=14.970 E(VDW )=145.584 E(ELEC)=479.346 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=15.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 921880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2776.109 E(kin)=10950.826 temperature=505.546 | | Etotal =-13726.934 grad(E)=34.801 E(BOND)=3365.099 E(ANGL)=3142.712 | | E(DIHE)=2662.228 E(IMPR)=301.921 E(VDW )=266.553 E(ELEC)=-23614.204 | | E(HARM)=0.000 E(CDIH)=32.912 E(NCS )=0.000 E(NOE )=115.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2742.817 E(kin)=10834.761 temperature=500.188 | | Etotal =-13577.578 grad(E)=35.445 E(BOND)=3390.622 E(ANGL)=3234.169 | | E(DIHE)=2655.445 E(IMPR)=303.910 E(VDW )=197.320 E(ELEC)=-23501.763 | | E(HARM)=0.000 E(CDIH)=30.751 E(NCS )=0.000 E(NOE )=111.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.460 E(kin)=49.295 temperature=2.276 | | Etotal =53.197 grad(E)=0.252 E(BOND)=37.700 E(ANGL)=45.070 | | E(DIHE)=10.682 E(IMPR)=8.422 E(VDW )=20.894 E(ELEC)=46.832 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2285.291 E(kin)=10840.433 temperature=500.450 | | Etotal =-13125.724 grad(E)=35.779 E(BOND)=3465.236 E(ANGL)=3206.630 | | E(DIHE)=2731.535 E(IMPR)=306.531 E(VDW )=419.724 E(ELEC)=-23407.381 | | E(HARM)=0.000 E(CDIH)=32.040 E(NCS )=0.000 E(NOE )=119.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=703.581 E(kin)=63.848 temperature=2.948 | | Etotal =697.872 grad(E)=0.609 E(BOND)=112.726 E(ANGL)=58.343 | | E(DIHE)=99.954 E(IMPR)=14.795 E(VDW )=149.282 E(ELEC)=471.141 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=15.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2623.707 E(kin)=10779.933 temperature=497.657 | | Etotal =-13403.639 grad(E)=35.776 E(BOND)=3491.282 E(ANGL)=3226.563 | | E(DIHE)=2669.333 E(IMPR)=311.019 E(VDW )=163.949 E(ELEC)=-23417.779 | | E(HARM)=0.000 E(CDIH)=28.278 E(NCS )=0.000 E(NOE )=123.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2715.946 E(kin)=10810.790 temperature=499.081 | | Etotal =-13526.737 grad(E)=35.487 E(BOND)=3399.596 E(ANGL)=3232.916 | | E(DIHE)=2651.739 E(IMPR)=300.041 E(VDW )=218.711 E(ELEC)=-23487.201 | | E(HARM)=0.000 E(CDIH)=31.096 E(NCS )=0.000 E(NOE )=126.364 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.609 E(kin)=59.191 temperature=2.733 | | Etotal =75.989 grad(E)=0.278 E(BOND)=52.562 E(ANGL)=49.167 | | E(DIHE)=12.927 E(IMPR)=6.033 E(VDW )=60.421 E(ELEC)=96.150 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=8.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2300.141 E(kin)=10839.411 temperature=500.403 | | Etotal =-13139.552 grad(E)=35.769 E(BOND)=3462.972 E(ANGL)=3207.536 | | E(DIHE)=2728.783 E(IMPR)=306.307 E(VDW )=412.792 E(ELEC)=-23410.134 | | E(HARM)=0.000 E(CDIH)=32.007 E(NCS )=0.000 E(NOE )=120.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=695.844 E(kin)=63.922 temperature=2.951 | | Etotal =689.772 grad(E)=0.603 E(BOND)=111.837 E(ANGL)=58.249 | | E(DIHE)=99.318 E(IMPR)=14.629 E(VDW )=151.618 E(ELEC)=463.520 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=15.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 923223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2907.535 E(kin)=10709.944 temperature=494.426 | | Etotal =-13617.479 grad(E)=35.570 E(BOND)=3407.957 E(ANGL)=3265.387 | | E(DIHE)=2636.109 E(IMPR)=293.157 E(VDW )=278.101 E(ELEC)=-23686.712 | | E(HARM)=0.000 E(CDIH)=43.997 E(NCS )=0.000 E(NOE )=144.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2805.572 E(kin)=10863.783 temperature=501.528 | | Etotal =-13669.354 grad(E)=35.408 E(BOND)=3404.283 E(ANGL)=3213.727 | | E(DIHE)=2643.164 E(IMPR)=289.875 E(VDW )=298.792 E(ELEC)=-23675.029 | | E(HARM)=0.000 E(CDIH)=30.662 E(NCS )=0.000 E(NOE )=125.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.517 E(kin)=56.775 temperature=2.621 | | Etotal =95.386 grad(E)=0.202 E(BOND)=38.473 E(ANGL)=44.217 | | E(DIHE)=11.267 E(IMPR)=5.059 E(VDW )=75.688 E(ELEC)=131.042 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=9.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2316.989 E(kin)=10840.223 temperature=500.440 | | Etotal =-13157.212 grad(E)=35.757 E(BOND)=3461.016 E(ANGL)=3207.742 | | E(DIHE)=2725.929 E(IMPR)=305.759 E(VDW )=408.992 E(ELEC)=-23418.964 | | E(HARM)=0.000 E(CDIH)=31.962 E(NCS )=0.000 E(NOE )=120.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=690.387 E(kin)=63.847 temperature=2.948 | | Etotal =685.035 grad(E)=0.597 E(BOND)=110.684 E(ANGL)=57.847 | | E(DIHE)=98.872 E(IMPR)=14.711 E(VDW )=151.100 E(ELEC)=458.827 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=14.914 | | 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 923442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2766.601 E(kin)=10697.176 temperature=493.836 | | Etotal =-13463.776 grad(E)=36.013 E(BOND)=3504.290 E(ANGL)=3206.809 | | E(DIHE)=2648.379 E(IMPR)=287.589 E(VDW )=406.330 E(ELEC)=-23678.826 | | E(HARM)=0.000 E(CDIH)=28.415 E(NCS )=0.000 E(NOE )=133.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2830.332 E(kin)=10814.173 temperature=499.238 | | Etotal =-13644.505 grad(E)=35.481 E(BOND)=3411.495 E(ANGL)=3224.063 | | E(DIHE)=2643.473 E(IMPR)=293.987 E(VDW )=350.603 E(ELEC)=-23722.204 | | E(HARM)=0.000 E(CDIH)=32.214 E(NCS )=0.000 E(NOE )=121.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.547 E(kin)=62.586 temperature=2.889 | | Etotal =69.703 grad(E)=0.232 E(BOND)=42.780 E(ANGL)=46.093 | | E(DIHE)=6.286 E(IMPR)=12.459 E(VDW )=56.269 E(ELEC)=60.255 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=11.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2333.548 E(kin)=10839.383 temperature=500.401 | | Etotal =-13172.931 grad(E)=35.748 E(BOND)=3459.419 E(ANGL)=3208.269 | | E(DIHE)=2723.269 E(IMPR)=305.380 E(VDW )=407.109 E(ELEC)=-23428.746 | | E(HARM)=0.000 E(CDIH)=31.970 E(NCS )=0.000 E(NOE )=120.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=685.222 E(kin)=63.973 temperature=2.953 | | Etotal =679.489 grad(E)=0.591 E(BOND)=109.505 E(ANGL)=57.577 | | E(DIHE)=98.355 E(IMPR)=14.791 E(VDW )=149.343 E(ELEC)=454.664 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=14.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2699.881 E(kin)=10865.264 temperature=501.596 | | Etotal =-13565.146 grad(E)=35.155 E(BOND)=3351.755 E(ANGL)=3189.654 | | E(DIHE)=2648.428 E(IMPR)=280.108 E(VDW )=120.879 E(ELEC)=-23307.331 | | E(HARM)=0.000 E(CDIH)=31.829 E(NCS )=0.000 E(NOE )=119.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2736.281 E(kin)=10823.577 temperature=499.672 | | Etotal =-13559.857 grad(E)=35.586 E(BOND)=3421.058 E(ANGL)=3202.111 | | E(DIHE)=2653.528 E(IMPR)=284.432 E(VDW )=276.438 E(ELEC)=-23549.990 | | E(HARM)=0.000 E(CDIH)=30.234 E(NCS )=0.000 E(NOE )=122.331 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.771 E(kin)=43.874 temperature=2.025 | | Etotal =49.139 grad(E)=0.195 E(BOND)=48.476 E(ANGL)=22.836 | | E(DIHE)=10.661 E(IMPR)=5.171 E(VDW )=103.974 E(ELEC)=109.416 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=7.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2346.134 E(kin)=10838.889 temperature=500.379 | | Etotal =-13185.023 grad(E)=35.743 E(BOND)=3458.220 E(ANGL)=3208.076 | | E(DIHE)=2721.090 E(IMPR)=304.725 E(VDW )=403.025 E(ELEC)=-23432.534 | | E(HARM)=0.000 E(CDIH)=31.916 E(NCS )=0.000 E(NOE )=120.459 | | 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 1600 steps ----------------------- | E(kin)+E(total)=678.072 E(kin)=63.500 temperature=2.932 | | Etotal =672.223 grad(E)=0.583 E(BOND)=108.327 E(ANGL)=56.824 | | E(DIHE)=97.582 E(IMPR)=15.035 E(VDW )=149.871 E(ELEC)=448.418 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=14.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 921980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2717.179 E(kin)=10885.059 temperature=502.510 | | Etotal =-13602.238 grad(E)=35.801 E(BOND)=3402.890 E(ANGL)=3213.884 | | E(DIHE)=2662.872 E(IMPR)=295.062 E(VDW )=216.450 E(ELEC)=-23528.867 | | E(HARM)=0.000 E(CDIH)=22.138 E(NCS )=0.000 E(NOE )=113.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2681.531 E(kin)=10836.475 temperature=500.267 | | Etotal =-13518.006 grad(E)=35.646 E(BOND)=3421.239 E(ANGL)=3225.610 | | E(DIHE)=2640.452 E(IMPR)=293.295 E(VDW )=122.977 E(ELEC)=-23376.457 | | E(HARM)=0.000 E(CDIH)=31.259 E(NCS )=0.000 E(NOE )=123.617 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.180 E(kin)=51.556 temperature=2.380 | | Etotal =57.993 grad(E)=0.221 E(BOND)=45.751 E(ANGL)=32.562 | | E(DIHE)=13.452 E(IMPR)=7.094 E(VDW )=51.347 E(ELEC)=93.292 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=4.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2356.297 E(kin)=10838.816 temperature=500.375 | | Etotal =-13195.113 grad(E)=35.740 E(BOND)=3457.099 E(ANGL)=3208.608 | | E(DIHE)=2718.646 E(IMPR)=304.379 E(VDW )=394.539 E(ELEC)=-23430.835 | | E(HARM)=0.000 E(CDIH)=31.896 E(NCS )=0.000 E(NOE )=120.555 | | 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 1650 steps ----------------------- | E(kin)+E(total)=670.204 E(kin)=63.173 temperature=2.916 | | Etotal =664.493 grad(E)=0.576 E(BOND)=107.157 E(ANGL)=56.323 | | E(DIHE)=97.110 E(IMPR)=14.986 E(VDW )=155.451 E(ELEC)=441.974 | | E(HARM)=0.000 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=14.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 921064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2611.287 E(kin)=10856.379 temperature=501.186 | | Etotal =-13467.666 grad(E)=35.940 E(BOND)=3392.195 E(ANGL)=3225.716 | | E(DIHE)=2659.507 E(IMPR)=305.421 E(VDW )=172.371 E(ELEC)=-23367.086 | | E(HARM)=0.000 E(CDIH)=42.223 E(NCS )=0.000 E(NOE )=101.987 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2646.945 E(kin)=10816.725 temperature=499.355 | | Etotal =-13463.670 grad(E)=35.699 E(BOND)=3438.875 E(ANGL)=3223.854 | | E(DIHE)=2666.435 E(IMPR)=303.996 E(VDW )=160.723 E(ELEC)=-23400.764 | | E(HARM)=0.000 E(CDIH)=29.366 E(NCS )=0.000 E(NOE )=113.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.884 E(kin)=54.240 temperature=2.504 | | Etotal =78.195 grad(E)=0.174 E(BOND)=52.638 E(ANGL)=39.732 | | E(DIHE)=7.493 E(IMPR)=6.329 E(VDW )=37.431 E(ELEC)=64.518 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2364.846 E(kin)=10838.166 temperature=500.345 | | Etotal =-13203.012 grad(E)=35.739 E(BOND)=3456.563 E(ANGL)=3209.056 | | E(DIHE)=2717.111 E(IMPR)=304.367 E(VDW )=387.662 E(ELEC)=-23429.951 | | E(HARM)=0.000 E(CDIH)=31.822 E(NCS )=0.000 E(NOE )=120.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=662.204 E(kin)=63.039 temperature=2.910 | | Etotal =656.356 grad(E)=0.568 E(BOND)=106.000 E(ANGL)=55.965 | | E(DIHE)=96.085 E(IMPR)=14.803 E(VDW )=158.291 E(ELEC)=435.596 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=14.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2768.175 E(kin)=10719.118 temperature=494.849 | | Etotal =-13487.293 grad(E)=35.968 E(BOND)=3412.982 E(ANGL)=3185.240 | | E(DIHE)=2641.543 E(IMPR)=280.468 E(VDW )=293.990 E(ELEC)=-23459.908 | | E(HARM)=0.000 E(CDIH)=31.441 E(NCS )=0.000 E(NOE )=126.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2675.459 E(kin)=10847.346 temperature=500.769 | | Etotal =-13522.806 grad(E)=35.664 E(BOND)=3423.710 E(ANGL)=3198.759 | | E(DIHE)=2643.238 E(IMPR)=288.820 E(VDW )=193.648 E(ELEC)=-23423.951 | | E(HARM)=0.000 E(CDIH)=34.948 E(NCS )=0.000 E(NOE )=118.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.515 E(kin)=46.502 temperature=2.147 | | Etotal =66.109 grad(E)=0.200 E(BOND)=48.108 E(ANGL)=58.751 | | E(DIHE)=8.740 E(IMPR)=12.927 E(VDW )=69.220 E(ELEC)=86.205 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=3.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2373.720 E(kin)=10838.429 temperature=500.357 | | Etotal =-13212.149 grad(E)=35.737 E(BOND)=3455.625 E(ANGL)=3208.762 | | E(DIHE)=2715.000 E(IMPR)=303.923 E(VDW )=382.119 E(ELEC)=-23429.779 | | E(HARM)=0.000 E(CDIH)=31.911 E(NCS )=0.000 E(NOE )=120.291 | | 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 1750 steps ----------------------- | E(kin)+E(total)=654.767 E(kin)=62.646 temperature=2.892 | | Etotal =649.198 grad(E)=0.561 E(BOND)=104.933 E(ANGL)=56.073 | | E(DIHE)=95.510 E(IMPR)=14.979 E(VDW )=159.756 E(ELEC)=429.577 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=14.160 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 923591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2581.106 E(kin)=10826.945 temperature=499.827 | | Etotal =-13408.051 grad(E)=35.653 E(BOND)=3351.087 E(ANGL)=3241.395 | | E(DIHE)=2648.195 E(IMPR)=273.806 E(VDW )=193.977 E(ELEC)=-23279.491 | | E(HARM)=0.000 E(CDIH)=28.011 E(NCS )=0.000 E(NOE )=134.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.012 E(kin)=10808.581 temperature=498.979 | | Etotal =-13455.593 grad(E)=35.720 E(BOND)=3432.133 E(ANGL)=3227.516 | | E(DIHE)=2640.041 E(IMPR)=284.878 E(VDW )=240.052 E(ELEC)=-23438.127 | | E(HARM)=0.000 E(CDIH)=30.106 E(NCS )=0.000 E(NOE )=127.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.623 E(kin)=50.234 temperature=2.319 | | Etotal =51.221 grad(E)=0.216 E(BOND)=48.292 E(ANGL)=42.305 | | E(DIHE)=9.196 E(IMPR)=13.327 E(VDW )=44.702 E(ELEC)=55.957 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=11.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2381.312 E(kin)=10837.599 temperature=500.319 | | Etotal =-13218.911 grad(E)=35.736 E(BOND)=3454.972 E(ANGL)=3209.283 | | E(DIHE)=2712.918 E(IMPR)=303.394 E(VDW )=378.173 E(ELEC)=-23430.011 | | E(HARM)=0.000 E(CDIH)=31.861 E(NCS )=0.000 E(NOE )=120.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=647.201 E(kin)=62.527 temperature=2.887 | | Etotal =641.423 grad(E)=0.555 E(BOND)=103.850 E(ANGL)=55.821 | | E(DIHE)=94.989 E(IMPR)=15.260 E(VDW )=159.416 E(ELEC)=423.673 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=14.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2756.710 E(kin)=10776.913 temperature=497.518 | | Etotal =-13533.623 grad(E)=35.996 E(BOND)=3391.274 E(ANGL)=3235.931 | | E(DIHE)=2631.028 E(IMPR)=297.888 E(VDW )=258.767 E(ELEC)=-23514.758 | | E(HARM)=0.000 E(CDIH)=48.120 E(NCS )=0.000 E(NOE )=118.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2660.248 E(kin)=10852.540 temperature=501.009 | | Etotal =-13512.788 grad(E)=35.727 E(BOND)=3441.467 E(ANGL)=3188.415 | | E(DIHE)=2626.828 E(IMPR)=296.985 E(VDW )=225.930 E(ELEC)=-23445.037 | | E(HARM)=0.000 E(CDIH)=31.198 E(NCS )=0.000 E(NOE )=121.426 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.241 E(kin)=64.658 temperature=2.985 | | Etotal =114.370 grad(E)=0.275 E(BOND)=45.589 E(ANGL)=51.957 | | E(DIHE)=11.828 E(IMPR)=8.360 E(VDW )=71.161 E(ELEC)=146.058 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=9.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2388.851 E(kin)=10838.003 temperature=500.338 | | Etotal =-13226.854 grad(E)=35.736 E(BOND)=3454.607 E(ANGL)=3208.719 | | E(DIHE)=2710.591 E(IMPR)=303.221 E(VDW )=374.058 E(ELEC)=-23430.417 | | E(HARM)=0.000 E(CDIH)=31.843 E(NCS )=0.000 E(NOE )=120.525 | | 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 1850 steps ----------------------- | E(kin)+E(total)=640.195 E(kin)=62.633 temperature=2.891 | | Etotal =634.767 grad(E)=0.549 E(BOND)=102.734 E(ANGL)=55.823 | | E(DIHE)=94.751 E(IMPR)=15.151 E(VDW )=159.603 E(ELEC)=418.605 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=14.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 924815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2706.464 E(kin)=10816.738 temperature=499.356 | | Etotal =-13523.202 grad(E)=36.109 E(BOND)=3436.736 E(ANGL)=3197.562 | | E(DIHE)=2632.919 E(IMPR)=297.392 E(VDW )=178.887 E(ELEC)=-23419.771 | | E(HARM)=0.000 E(CDIH)=33.395 E(NCS )=0.000 E(NOE )=119.678 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.484 E(kin)=10826.962 temperature=499.828 | | Etotal =-13531.446 grad(E)=35.828 E(BOND)=3453.673 E(ANGL)=3179.613 | | E(DIHE)=2643.019 E(IMPR)=301.199 E(VDW )=228.429 E(ELEC)=-23491.746 | | E(HARM)=0.000 E(CDIH)=36.925 E(NCS )=0.000 E(NOE )=117.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.986 E(kin)=61.635 temperature=2.845 | | Etotal =64.447 grad(E)=0.332 E(BOND)=49.892 E(ANGL)=40.012 | | E(DIHE)=6.113 E(IMPR)=6.469 E(VDW )=16.251 E(ELEC)=39.101 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2397.157 E(kin)=10837.713 temperature=500.324 | | Etotal =-13234.869 grad(E)=35.739 E(BOND)=3454.583 E(ANGL)=3207.953 | | E(DIHE)=2708.813 E(IMPR)=303.168 E(VDW )=370.226 E(ELEC)=-23432.031 | | E(HARM)=0.000 E(CDIH)=31.977 E(NCS )=0.000 E(NOE )=120.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=633.746 E(kin)=62.631 temperature=2.891 | | Etotal =628.341 grad(E)=0.544 E(BOND)=101.696 E(ANGL)=55.660 | | E(DIHE)=94.125 E(IMPR)=14.990 E(VDW )=159.226 E(ELEC)=413.226 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=13.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2781.741 E(kin)=10821.672 temperature=499.584 | | Etotal =-13603.413 grad(E)=35.689 E(BOND)=3383.565 E(ANGL)=3141.700 | | E(DIHE)=2655.146 E(IMPR)=273.066 E(VDW )=133.609 E(ELEC)=-23353.115 | | E(HARM)=0.000 E(CDIH)=25.683 E(NCS )=0.000 E(NOE )=136.933 | | 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)=-2752.449 E(kin)=10838.390 temperature=500.356 | | Etotal =-13590.839 grad(E)=35.738 E(BOND)=3453.264 E(ANGL)=3182.871 | | E(DIHE)=2633.817 E(IMPR)=288.755 E(VDW )=163.138 E(ELEC)=-23480.210 | | E(HARM)=0.000 E(CDIH)=31.873 E(NCS )=0.000 E(NOE )=135.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.282 E(kin)=41.257 temperature=1.905 | | Etotal =41.625 grad(E)=0.143 E(BOND)=50.007 E(ANGL)=57.324 | | E(DIHE)=14.230 E(IMPR)=10.530 E(VDW )=34.532 E(ELEC)=70.297 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2406.267 E(kin)=10837.730 temperature=500.325 | | Etotal =-13243.997 grad(E)=35.738 E(BOND)=3454.549 E(ANGL)=3207.310 | | E(DIHE)=2706.890 E(IMPR)=302.798 E(VDW )=364.916 E(ELEC)=-23433.267 | | E(HARM)=0.000 E(CDIH)=31.974 E(NCS )=0.000 E(NOE )=120.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=628.091 E(kin)=62.175 temperature=2.870 | | Etotal =622.815 grad(E)=0.538 E(BOND)=100.703 E(ANGL)=55.844 | | E(DIHE)=93.691 E(IMPR)=15.066 E(VDW )=160.639 E(ELEC)=408.120 | | E(HARM)=0.000 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=14.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 923722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2620.680 E(kin)=10825.288 temperature=499.751 | | Etotal =-13445.967 grad(E)=36.015 E(BOND)=3492.106 E(ANGL)=3104.639 | | E(DIHE)=2647.452 E(IMPR)=297.193 E(VDW )=194.043 E(ELEC)=-23314.641 | | E(HARM)=0.000 E(CDIH)=28.457 E(NCS )=0.000 E(NOE )=104.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2653.405 E(kin)=10811.740 temperature=499.125 | | Etotal =-13465.145 grad(E)=35.876 E(BOND)=3459.912 E(ANGL)=3181.199 | | E(DIHE)=2647.900 E(IMPR)=288.337 E(VDW )=107.132 E(ELEC)=-23292.135 | | E(HARM)=0.000 E(CDIH)=32.073 E(NCS )=0.000 E(NOE )=110.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.374 E(kin)=50.474 temperature=2.330 | | Etotal =77.532 grad(E)=0.143 E(BOND)=43.150 E(ANGL)=44.508 | | E(DIHE)=6.164 E(IMPR)=3.918 E(VDW )=50.383 E(ELEC)=72.647 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=9.921 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2412.445 E(kin)=10837.080 temperature=500.295 | | Etotal =-13249.526 grad(E)=35.742 E(BOND)=3454.683 E(ANGL)=3206.657 | | E(DIHE)=2705.415 E(IMPR)=302.437 E(VDW )=358.471 E(ELEC)=-23429.738 | | E(HARM)=0.000 E(CDIH)=31.977 E(NCS )=0.000 E(NOE )=120.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=621.513 E(kin)=62.043 temperature=2.864 | | Etotal =616.071 grad(E)=0.532 E(BOND)=99.673 E(ANGL)=55.738 | | E(DIHE)=92.975 E(IMPR)=15.059 E(VDW )=163.839 E(ELEC)=403.752 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=14.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7267 SELRPN: 0 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.04773 -0.04791 -0.01658 ang. mom. [amu A/ps] : 24720.17169 208298.70177-160905.40593 kin. ener. [Kcal/mol] : 2.10525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 20791 exclusions, 7575 interactions(1-4) and 13216 GB exclusions NBONDS: found 923926 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)=-660.273 E(kin)=10889.748 temperature=502.727 | | Etotal =-11550.022 grad(E)=35.461 E(BOND)=3418.796 E(ANGL)=3190.050 | | E(DIHE)=4412.420 E(IMPR)=416.070 E(VDW )=194.043 E(ELEC)=-23314.641 | | E(HARM)=0.000 E(CDIH)=28.457 E(NCS )=0.000 E(NOE )=104.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 923896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-916.764 E(kin)=10848.565 temperature=500.825 | | Etotal =-11765.328 grad(E)=35.514 E(BOND)=3473.745 E(ANGL)=3165.818 | | E(DIHE)=4194.182 E(IMPR)=365.022 E(VDW )=107.289 E(ELEC)=-23233.449 | | E(HARM)=0.000 E(CDIH)=29.854 E(NCS )=0.000 E(NOE )=132.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-732.198 E(kin)=10861.726 temperature=501.433 | | Etotal =-11593.924 grad(E)=35.932 E(BOND)=3504.184 E(ANGL)=3252.606 | | E(DIHE)=4257.448 E(IMPR)=369.800 E(VDW )=91.886 E(ELEC)=-23216.633 | | E(HARM)=0.000 E(CDIH)=29.397 E(NCS )=0.000 E(NOE )=117.387 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.962 E(kin)=63.032 temperature=2.910 | | Etotal =117.679 grad(E)=0.289 E(BOND)=46.570 E(ANGL)=57.575 | | E(DIHE)=47.041 E(IMPR)=26.759 E(VDW )=51.813 E(ELEC)=66.845 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=8.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1081.155 E(kin)=10836.600 temperature=500.273 | | Etotal =-11917.755 grad(E)=35.675 E(BOND)=3488.840 E(ANGL)=3150.902 | | E(DIHE)=4151.595 E(IMPR)=353.717 E(VDW )=187.101 E(ELEC)=-23407.104 | | E(HARM)=0.000 E(CDIH)=29.641 E(NCS )=0.000 E(NOE )=127.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-974.133 E(kin)=10851.802 temperature=500.975 | | Etotal =-11825.934 grad(E)=35.771 E(BOND)=3482.240 E(ANGL)=3213.358 | | E(DIHE)=4147.490 E(IMPR)=344.273 E(VDW )=152.774 E(ELEC)=-23335.272 | | E(HARM)=0.000 E(CDIH)=31.322 E(NCS )=0.000 E(NOE )=137.880 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.764 E(kin)=51.980 temperature=2.400 | | Etotal =80.207 grad(E)=0.261 E(BOND)=44.966 E(ANGL)=45.577 | | E(DIHE)=17.898 E(IMPR)=10.842 E(VDW )=31.371 E(ELEC)=77.893 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=11.913 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-853.165 E(kin)=10856.764 temperature=501.204 | | Etotal =-11709.929 grad(E)=35.851 E(BOND)=3493.212 E(ANGL)=3232.982 | | E(DIHE)=4202.469 E(IMPR)=357.037 E(VDW )=122.330 E(ELEC)=-23275.953 | | E(HARM)=0.000 E(CDIH)=30.360 E(NCS )=0.000 E(NOE )=127.633 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.006 E(kin)=57.984 temperature=2.677 | | Etotal =153.616 grad(E)=0.287 E(BOND)=47.072 E(ANGL)=55.508 | | E(DIHE)=65.492 E(IMPR)=24.077 E(VDW )=52.547 E(ELEC)=93.737 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=14.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 925273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-962.947 E(kin)=10794.323 temperature=498.321 | | Etotal =-11757.270 grad(E)=35.690 E(BOND)=3484.612 E(ANGL)=3247.585 | | E(DIHE)=4154.968 E(IMPR)=348.459 E(VDW )=185.650 E(ELEC)=-23352.475 | | E(HARM)=0.000 E(CDIH)=27.501 E(NCS )=0.000 E(NOE )=146.429 | | 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)=-1028.604 E(kin)=10814.772 temperature=499.265 | | Etotal =-11843.377 grad(E)=35.778 E(BOND)=3468.083 E(ANGL)=3215.188 | | E(DIHE)=4156.073 E(IMPR)=351.185 E(VDW )=143.586 E(ELEC)=-23346.068 | | E(HARM)=0.000 E(CDIH)=33.941 E(NCS )=0.000 E(NOE )=134.637 | | 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)=35.088 E(kin)=58.365 temperature=2.694 | | Etotal =64.647 grad(E)=0.128 E(BOND)=38.991 E(ANGL)=45.884 | | E(DIHE)=8.844 E(IMPR)=9.417 E(VDW )=38.010 E(ELEC)=43.951 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=11.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-911.645 E(kin)=10842.767 temperature=500.558 | | Etotal =-11754.412 grad(E)=35.827 E(BOND)=3484.836 E(ANGL)=3227.051 | | E(DIHE)=4187.004 E(IMPR)=355.086 E(VDW )=129.415 E(ELEC)=-23299.325 | | E(HARM)=0.000 E(CDIH)=31.553 E(NCS )=0.000 E(NOE )=129.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.196 E(kin)=61.390 temperature=2.834 | | Etotal =145.198 grad(E)=0.248 E(BOND)=46.090 E(ANGL)=53.162 | | E(DIHE)=57.999 E(IMPR)=20.583 E(VDW )=49.222 E(ELEC)=87.144 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=14.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 926032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1107.354 E(kin)=10880.131 temperature=502.283 | | Etotal =-11987.485 grad(E)=35.555 E(BOND)=3472.022 E(ANGL)=3186.302 | | E(DIHE)=4112.311 E(IMPR)=346.770 E(VDW )=313.046 E(ELEC)=-23589.692 | | E(HARM)=0.000 E(CDIH)=33.602 E(NCS )=0.000 E(NOE )=138.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1001.197 E(kin)=10851.842 temperature=500.977 | | Etotal =-11853.039 grad(E)=35.767 E(BOND)=3479.470 E(ANGL)=3265.804 | | E(DIHE)=4129.212 E(IMPR)=357.373 E(VDW )=231.927 E(ELEC)=-23478.655 | | E(HARM)=0.000 E(CDIH)=33.003 E(NCS )=0.000 E(NOE )=128.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.384 E(kin)=67.535 temperature=3.118 | | Etotal =84.897 grad(E)=0.240 E(BOND)=50.993 E(ANGL)=53.146 | | E(DIHE)=18.710 E(IMPR)=10.419 E(VDW )=49.447 E(ELEC)=63.426 | | E(HARM)=0.000 E(CDIH)=8.862 E(NCS )=0.000 E(NOE )=8.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-934.033 E(kin)=10845.035 temperature=500.662 | | Etotal =-11779.069 grad(E)=35.812 E(BOND)=3483.495 E(ANGL)=3236.739 | | E(DIHE)=4172.556 E(IMPR)=355.658 E(VDW )=155.043 E(ELEC)=-23344.157 | | E(HARM)=0.000 E(CDIH)=31.916 E(NCS )=0.000 E(NOE )=129.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.987 E(kin)=63.105 temperature=2.913 | | Etotal =139.419 grad(E)=0.248 E(BOND)=47.420 E(ANGL)=55.744 | | E(DIHE)=56.892 E(IMPR)=18.597 E(VDW )=66.323 E(ELEC)=112.832 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=12.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.01400 0.04829 0.02480 ang. mom. [amu A/ps] : 59989.64957 115648.51541 152125.33977 kin. ener. [Kcal/mol] : 1.36476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-1387.255 E(kin)=10439.845 temperature=481.957 | | Etotal =-11827.100 grad(E)=34.989 E(BOND)=3398.258 E(ANGL)=3281.744 | | E(DIHE)=4112.311 E(IMPR)=485.477 E(VDW )=313.046 E(ELEC)=-23589.692 | | E(HARM)=0.000 E(CDIH)=33.602 E(NCS )=0.000 E(NOE )=138.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 926526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2034.234 E(kin)=10371.623 temperature=478.807 | | Etotal =-12405.857 grad(E)=34.868 E(BOND)=3300.839 E(ANGL)=3057.036 | | E(DIHE)=4104.414 E(IMPR)=406.360 E(VDW )=93.924 E(ELEC)=-23537.438 | | E(HARM)=0.000 E(CDIH)=33.168 E(NCS )=0.000 E(NOE )=135.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1756.275 E(kin)=10369.549 temperature=478.711 | | Etotal =-12125.824 grad(E)=35.216 E(BOND)=3365.831 E(ANGL)=3159.336 | | E(DIHE)=4105.658 E(IMPR)=432.751 E(VDW )=198.851 E(ELEC)=-23550.638 | | E(HARM)=0.000 E(CDIH)=29.185 E(NCS )=0.000 E(NOE )=133.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.528 E(kin)=67.743 temperature=3.127 | | Etotal =181.381 grad(E)=0.456 E(BOND)=54.641 E(ANGL)=70.254 | | E(DIHE)=11.340 E(IMPR)=28.304 E(VDW )=73.678 E(ELEC)=33.844 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=7.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 925609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2045.897 E(kin)=10347.009 temperature=477.671 | | Etotal =-12392.906 grad(E)=34.647 E(BOND)=3212.565 E(ANGL)=3090.812 | | E(DIHE)=4115.424 E(IMPR)=399.731 E(VDW )=200.405 E(ELEC)=-23563.980 | | E(HARM)=0.000 E(CDIH)=25.611 E(NCS )=0.000 E(NOE )=126.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.209 E(kin)=10288.638 temperature=474.976 | | Etotal =-12340.847 grad(E)=34.946 E(BOND)=3328.893 E(ANGL)=3080.097 | | E(DIHE)=4123.109 E(IMPR)=396.263 E(VDW )=164.735 E(ELEC)=-23600.431 | | E(HARM)=0.000 E(CDIH)=32.128 E(NCS )=0.000 E(NOE )=134.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.215 E(kin)=71.962 temperature=3.322 | | Etotal =80.972 grad(E)=0.326 E(BOND)=51.183 E(ANGL)=59.799 | | E(DIHE)=9.621 E(IMPR)=7.575 E(VDW )=31.165 E(ELEC)=47.311 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=14.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1904.242 E(kin)=10329.094 temperature=476.844 | | Etotal =-12233.336 grad(E)=35.081 E(BOND)=3347.362 E(ANGL)=3119.717 | | E(DIHE)=4114.384 E(IMPR)=414.507 E(VDW )=181.793 E(ELEC)=-23575.535 | | E(HARM)=0.000 E(CDIH)=30.656 E(NCS )=0.000 E(NOE )=133.780 | | 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 100 steps ----------------------- | E(kin)+E(total)=201.602 E(kin)=80.749 temperature=3.728 | | Etotal =176.880 grad(E)=0.419 E(BOND)=56.069 E(ANGL)=76.325 | | E(DIHE)=13.665 E(IMPR)=27.606 E(VDW )=59.083 E(ELEC)=48.080 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=11.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 926215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2102.078 E(kin)=10274.165 temperature=474.308 | | Etotal =-12376.243 grad(E)=35.185 E(BOND)=3303.103 E(ANGL)=3078.884 | | E(DIHE)=4120.120 E(IMPR)=401.411 E(VDW )=219.075 E(ELEC)=-23673.021 | | E(HARM)=0.000 E(CDIH)=29.332 E(NCS )=0.000 E(NOE )=144.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2076.868 E(kin)=10297.458 temperature=475.383 | | Etotal =-12374.326 grad(E)=34.955 E(BOND)=3334.643 E(ANGL)=3085.435 | | E(DIHE)=4119.645 E(IMPR)=407.525 E(VDW )=243.661 E(ELEC)=-23735.508 | | E(HARM)=0.000 E(CDIH)=30.833 E(NCS )=0.000 E(NOE )=139.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.636 E(kin)=63.053 temperature=2.911 | | Etotal =84.080 grad(E)=0.309 E(BOND)=50.866 E(ANGL)=34.789 | | E(DIHE)=11.743 E(IMPR)=10.429 E(VDW )=27.307 E(ELEC)=75.633 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=12.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1961.784 E(kin)=10318.548 temperature=476.357 | | Etotal =-12280.332 grad(E)=35.039 E(BOND)=3343.122 E(ANGL)=3108.290 | | E(DIHE)=4116.137 E(IMPR)=412.179 E(VDW )=202.416 E(ELEC)=-23628.859 | | E(HARM)=0.000 E(CDIH)=30.715 E(NCS )=0.000 E(NOE )=135.667 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.718 E(kin)=76.776 temperature=3.544 | | Etotal =166.227 grad(E)=0.390 E(BOND)=54.719 E(ANGL)=67.441 | | E(DIHE)=13.289 E(IMPR)=23.562 E(VDW )=58.535 E(ELEC)=95.577 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=12.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2134.111 E(kin)=10247.172 temperature=473.062 | | Etotal =-12381.283 grad(E)=34.757 E(BOND)=3269.927 E(ANGL)=3104.062 | | E(DIHE)=4114.671 E(IMPR)=399.602 E(VDW )=187.983 E(ELEC)=-23622.992 | | E(HARM)=0.000 E(CDIH)=37.827 E(NCS )=0.000 E(NOE )=127.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.119 E(kin)=10290.810 temperature=475.077 | | Etotal =-12416.929 grad(E)=34.842 E(BOND)=3317.471 E(ANGL)=3101.955 | | E(DIHE)=4123.151 E(IMPR)=412.966 E(VDW )=158.574 E(ELEC)=-23683.018 | | E(HARM)=0.000 E(CDIH)=29.256 E(NCS )=0.000 E(NOE )=122.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.046 E(kin)=52.036 temperature=2.402 | | Etotal =51.577 grad(E)=0.112 E(BOND)=46.796 E(ANGL)=43.172 | | E(DIHE)=14.805 E(IMPR)=7.357 E(VDW )=17.323 E(ELEC)=41.890 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=8.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2002.868 E(kin)=10311.614 temperature=476.037 | | Etotal =-12314.482 grad(E)=34.990 E(BOND)=3336.709 E(ANGL)=3106.706 | | E(DIHE)=4117.891 E(IMPR)=412.376 E(VDW )=191.455 E(ELEC)=-23642.399 | | E(HARM)=0.000 E(CDIH)=30.350 E(NCS )=0.000 E(NOE )=132.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.076 E(kin)=72.403 temperature=3.342 | | Etotal =157.757 grad(E)=0.353 E(BOND)=54.005 E(ANGL)=62.327 | | E(DIHE)=14.017 E(IMPR)=20.737 E(VDW )=54.819 E(ELEC)=88.543 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=12.591 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.00055 -0.00313 -0.03852 ang. mom. [amu A/ps] : -15782.66138-260905.03832 260065.52490 kin. ener. [Kcal/mol] : 0.64857 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-2345.769 E(kin)=9862.230 temperature=455.291 | | Etotal =-12208.000 grad(E)=34.270 E(BOND)=3196.410 E(ANGL)=3191.022 | | E(DIHE)=4114.671 E(IMPR)=559.443 E(VDW )=187.983 E(ELEC)=-23622.992 | | E(HARM)=0.000 E(CDIH)=37.827 E(NCS )=0.000 E(NOE )=127.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 929291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3087.574 E(kin)=9811.525 temperature=452.950 | | Etotal =-12899.099 grad(E)=34.166 E(BOND)=3190.676 E(ANGL)=2986.758 | | E(DIHE)=4111.755 E(IMPR)=471.871 E(VDW )=209.165 E(ELEC)=-24012.127 | | E(HARM)=0.000 E(CDIH)=21.067 E(NCS )=0.000 E(NOE )=121.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2730.595 E(kin)=9839.488 temperature=454.241 | | Etotal =-12570.083 grad(E)=34.442 E(BOND)=3253.595 E(ANGL)=3069.967 | | E(DIHE)=4102.243 E(IMPR)=488.596 E(VDW )=250.975 E(ELEC)=-23885.540 | | E(HARM)=0.000 E(CDIH)=25.998 E(NCS )=0.000 E(NOE )=124.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.451 E(kin)=64.797 temperature=2.991 | | Etotal =208.188 grad(E)=0.351 E(BOND)=52.621 E(ANGL)=66.617 | | E(DIHE)=8.103 E(IMPR)=21.381 E(VDW )=25.240 E(ELEC)=130.518 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=4.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 930543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3190.569 E(kin)=9771.626 temperature=451.108 | | Etotal =-12962.195 grad(E)=34.344 E(BOND)=3104.607 E(ANGL)=2995.452 | | E(DIHE)=4108.454 E(IMPR)=435.988 E(VDW )=207.534 E(ELEC)=-23975.919 | | E(HARM)=0.000 E(CDIH)=26.628 E(NCS )=0.000 E(NOE )=135.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3167.193 E(kin)=9760.661 temperature=450.602 | | Etotal =-12927.854 grad(E)=34.083 E(BOND)=3199.716 E(ANGL)=2982.151 | | E(DIHE)=4099.243 E(IMPR)=438.971 E(VDW )=237.520 E(ELEC)=-24040.824 | | E(HARM)=0.000 E(CDIH)=25.587 E(NCS )=0.000 E(NOE )=129.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.185 E(kin)=76.512 temperature=3.532 | | Etotal =88.733 grad(E)=0.410 E(BOND)=59.208 E(ANGL)=50.001 | | E(DIHE)=13.854 E(IMPR)=11.176 E(VDW )=31.315 E(ELEC)=41.870 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=10.339 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2948.894 E(kin)=9800.074 temperature=452.422 | | Etotal =-12748.968 grad(E)=34.262 E(BOND)=3226.655 E(ANGL)=3026.059 | | E(DIHE)=4100.743 E(IMPR)=463.783 E(VDW )=244.247 E(ELEC)=-23963.182 | | E(HARM)=0.000 E(CDIH)=25.792 E(NCS )=0.000 E(NOE )=126.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=265.485 E(kin)=81.116 temperature=3.745 | | Etotal =240.016 grad(E)=0.422 E(BOND)=62.153 E(ANGL)=73.463 | | E(DIHE)=11.448 E(IMPR)=30.111 E(VDW )=29.225 E(ELEC)=124.186 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=8.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3417.282 E(kin)=9709.050 temperature=448.219 | | Etotal =-13126.332 grad(E)=34.285 E(BOND)=3225.459 E(ANGL)=2935.529 | | E(DIHE)=4107.287 E(IMPR)=479.205 E(VDW )=331.602 E(ELEC)=-24352.997 | | E(HARM)=0.000 E(CDIH)=21.373 E(NCS )=0.000 E(NOE )=126.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3295.361 E(kin)=9775.068 temperature=451.267 | | Etotal =-13070.429 grad(E)=33.952 E(BOND)=3183.949 E(ANGL)=2944.773 | | E(DIHE)=4113.211 E(IMPR)=445.409 E(VDW )=315.365 E(ELEC)=-24231.460 | | E(HARM)=0.000 E(CDIH)=28.000 E(NCS )=0.000 E(NOE )=130.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.006 E(kin)=55.781 temperature=2.575 | | Etotal =80.400 grad(E)=0.260 E(BOND)=64.083 E(ANGL)=47.175 | | E(DIHE)=10.961 E(IMPR)=11.783 E(VDW )=60.963 E(ELEC)=107.979 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=9.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3064.383 E(kin)=9791.739 temperature=452.037 | | Etotal =-12856.122 grad(E)=34.159 E(BOND)=3212.420 E(ANGL)=2998.964 | | E(DIHE)=4104.899 E(IMPR)=457.658 E(VDW )=267.953 E(ELEC)=-24052.608 | | E(HARM)=0.000 E(CDIH)=26.528 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 150 steps ----------------------- | E(kin)+E(total)=273.196 E(kin)=74.583 temperature=3.443 | | Etotal =252.039 grad(E)=0.403 E(BOND)=65.951 E(ANGL)=76.210 | | E(DIHE)=12.726 E(IMPR)=26.940 E(VDW )=54.150 E(ELEC)=173.672 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=8.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3465.594 E(kin)=9749.826 temperature=450.102 | | Etotal =-13215.420 grad(E)=33.929 E(BOND)=3163.455 E(ANGL)=2982.736 | | E(DIHE)=4068.841 E(IMPR)=459.409 E(VDW )=303.297 E(ELEC)=-24347.033 | | E(HARM)=0.000 E(CDIH)=30.379 E(NCS )=0.000 E(NOE )=123.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3413.899 E(kin)=9753.593 temperature=450.276 | | Etotal =-13167.492 grad(E)=33.782 E(BOND)=3161.334 E(ANGL)=2956.507 | | E(DIHE)=4097.526 E(IMPR)=459.339 E(VDW )=314.091 E(ELEC)=-24301.475 | | E(HARM)=0.000 E(CDIH)=26.340 E(NCS )=0.000 E(NOE )=118.846 | | 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)=35.555 E(kin)=53.888 temperature=2.488 | | Etotal =64.575 grad(E)=0.227 E(BOND)=50.652 E(ANGL)=42.405 | | E(DIHE)=23.144 E(IMPR)=7.496 E(VDW )=45.575 E(ELEC)=52.891 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=10.759 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3151.762 E(kin)=9782.203 temperature=451.597 | | Etotal =-12933.964 grad(E)=34.065 E(BOND)=3199.648 E(ANGL)=2988.350 | | E(DIHE)=4103.056 E(IMPR)=458.079 E(VDW )=279.488 E(ELEC)=-24114.825 | | E(HARM)=0.000 E(CDIH)=26.481 E(NCS )=0.000 E(NOE )=125.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=281.422 E(kin)=71.908 temperature=3.320 | | Etotal =258.580 grad(E)=0.402 E(BOND)=66.279 E(ANGL)=71.719 | | E(DIHE)=16.296 E(IMPR)=23.641 E(VDW )=55.835 E(ELEC)=186.906 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=10.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.01467 -0.00072 -0.01663 ang. mom. [amu A/ps] : 128308.65770 165466.93264-164247.47415 kin. ener. [Kcal/mol] : 0.21373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-3744.336 E(kin)=9264.794 temperature=427.710 | | Etotal =-13009.130 grad(E)=33.569 E(BOND)=3099.090 E(ANGL)=3069.629 | | E(DIHE)=4068.841 E(IMPR)=643.172 E(VDW )=303.297 E(ELEC)=-24347.033 | | E(HARM)=0.000 E(CDIH)=30.379 E(NCS )=0.000 E(NOE )=123.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4329.236 E(kin)=9157.951 temperature=422.778 | | Etotal =-13487.187 grad(E)=33.358 E(BOND)=3035.691 E(ANGL)=2873.975 | | E(DIHE)=4156.499 E(IMPR)=483.478 E(VDW )=315.337 E(ELEC)=-24515.293 | | E(HARM)=0.000 E(CDIH)=25.501 E(NCS )=0.000 E(NOE )=137.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4129.589 E(kin)=9277.404 temperature=428.292 | | Etotal =-13406.993 grad(E)=33.074 E(BOND)=3057.916 E(ANGL)=2891.691 | | E(DIHE)=4106.203 E(IMPR)=538.355 E(VDW )=333.200 E(ELEC)=-24484.329 | | E(HARM)=0.000 E(CDIH)=27.366 E(NCS )=0.000 E(NOE )=122.606 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.377 E(kin)=66.173 temperature=3.055 | | Etotal =144.066 grad(E)=0.278 E(BOND)=64.467 E(ANGL)=50.035 | | E(DIHE)=25.193 E(IMPR)=42.236 E(VDW )=22.078 E(ELEC)=80.798 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=8.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4550.352 E(kin)=9255.985 temperature=427.304 | | Etotal =-13806.337 grad(E)=32.902 E(BOND)=2966.595 E(ANGL)=2781.678 | | E(DIHE)=4116.344 E(IMPR)=473.542 E(VDW )=355.447 E(ELEC)=-24677.133 | | E(HARM)=0.000 E(CDIH)=29.429 E(NCS )=0.000 E(NOE )=147.761 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4438.469 E(kin)=9235.305 temperature=426.349 | | Etotal =-13673.773 grad(E)=32.793 E(BOND)=3031.390 E(ANGL)=2826.969 | | E(DIHE)=4127.198 E(IMPR)=487.090 E(VDW )=334.339 E(ELEC)=-24641.102 | | E(HARM)=0.000 E(CDIH)=22.821 E(NCS )=0.000 E(NOE )=137.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.325 E(kin)=54.523 temperature=2.517 | | Etotal =97.017 grad(E)=0.327 E(BOND)=50.296 E(ANGL)=48.669 | | E(DIHE)=16.366 E(IMPR)=7.738 E(VDW )=19.836 E(ELEC)=68.144 | | E(HARM)=0.000 E(CDIH)=4.806 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4284.029 E(kin)=9256.354 temperature=427.321 | | Etotal =-13540.383 grad(E)=32.933 E(BOND)=3044.653 E(ANGL)=2859.330 | | E(DIHE)=4116.701 E(IMPR)=512.723 E(VDW )=333.769 E(ELEC)=-24562.716 | | E(HARM)=0.000 E(CDIH)=25.094 E(NCS )=0.000 E(NOE )=130.063 | | 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 100 steps ----------------------- | E(kin)+E(total)=205.287 E(kin)=64.179 temperature=2.963 | | Etotal =181.319 grad(E)=0.335 E(BOND)=59.319 E(ANGL)=59.019 | | E(DIHE)=23.695 E(IMPR)=39.736 E(VDW )=20.994 E(ELEC)=108.307 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=11.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4605.095 E(kin)=9183.303 temperature=423.948 | | Etotal =-13788.398 grad(E)=32.734 E(BOND)=3010.859 E(ANGL)=2790.254 | | E(DIHE)=4132.020 E(IMPR)=468.944 E(VDW )=289.236 E(ELEC)=-24654.068 | | E(HARM)=0.000 E(CDIH)=31.113 E(NCS )=0.000 E(NOE )=143.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4591.342 E(kin)=9210.272 temperature=425.193 | | Etotal =-13801.613 grad(E)=32.682 E(BOND)=3019.739 E(ANGL)=2816.849 | | E(DIHE)=4108.450 E(IMPR)=482.815 E(VDW )=332.856 E(ELEC)=-24718.182 | | E(HARM)=0.000 E(CDIH)=24.244 E(NCS )=0.000 E(NOE )=131.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.684 E(kin)=50.808 temperature=2.346 | | Etotal =53.139 grad(E)=0.302 E(BOND)=48.805 E(ANGL)=45.324 | | E(DIHE)=11.396 E(IMPR)=5.934 E(VDW )=34.298 E(ELEC)=46.097 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=8.800 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4386.466 E(kin)=9240.993 temperature=426.612 | | Etotal =-13627.460 grad(E)=32.849 E(BOND)=3036.348 E(ANGL)=2845.170 | | E(DIHE)=4113.950 E(IMPR)=502.753 E(VDW )=333.465 E(ELEC)=-24614.538 | | E(HARM)=0.000 E(CDIH)=24.811 E(NCS )=0.000 E(NOE )=130.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.707 E(kin)=63.862 temperature=2.948 | | Etotal =194.997 grad(E)=0.345 E(BOND)=57.251 E(ANGL)=58.378 | | E(DIHE)=20.802 E(IMPR)=35.540 E(VDW )=26.194 E(ELEC)=117.897 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=11.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4580.034 E(kin)=9201.716 temperature=424.798 | | Etotal =-13781.750 grad(E)=32.469 E(BOND)=2955.296 E(ANGL)=2810.872 | | E(DIHE)=4084.067 E(IMPR)=493.815 E(VDW )=387.790 E(ELEC)=-24676.386 | | E(HARM)=0.000 E(CDIH)=21.682 E(NCS )=0.000 E(NOE )=141.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4611.954 E(kin)=9202.208 temperature=424.821 | | Etotal =-13814.162 grad(E)=32.650 E(BOND)=3014.537 E(ANGL)=2826.740 | | E(DIHE)=4108.767 E(IMPR)=470.708 E(VDW )=363.240 E(ELEC)=-24755.517 | | E(HARM)=0.000 E(CDIH)=24.248 E(NCS )=0.000 E(NOE )=133.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.955 E(kin)=41.020 temperature=1.894 | | Etotal =47.193 grad(E)=0.184 E(BOND)=53.250 E(ANGL)=35.190 | | E(DIHE)=11.815 E(IMPR)=14.440 E(VDW )=51.115 E(ELEC)=68.758 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=6.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4442.838 E(kin)=9231.297 temperature=426.164 | | Etotal =-13674.135 grad(E)=32.800 E(BOND)=3030.895 E(ANGL)=2840.562 | | E(DIHE)=4112.655 E(IMPR)=494.742 E(VDW )=340.909 E(ELEC)=-24649.782 | | E(HARM)=0.000 E(CDIH)=24.670 E(NCS )=0.000 E(NOE )=131.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.737 E(kin)=61.331 temperature=2.831 | | Etotal =188.707 grad(E)=0.325 E(BOND)=57.065 E(ANGL)=54.123 | | E(DIHE)=19.091 E(IMPR)=34.526 E(VDW )=36.524 E(ELEC)=123.828 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=10.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.05605 0.02495 -0.01654 ang. mom. [amu A/ps] : 58502.26650 -34345.83945-102212.22709 kin. ener. [Kcal/mol] : 1.75343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-4886.211 E(kin)=8673.671 temperature=400.421 | | Etotal =-13559.883 grad(E)=32.243 E(BOND)=2897.897 E(ANGL)=2892.612 | | E(DIHE)=4084.067 E(IMPR)=691.342 E(VDW )=387.790 E(ELEC)=-24676.386 | | E(HARM)=0.000 E(CDIH)=21.682 E(NCS )=0.000 E(NOE )=141.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5510.266 E(kin)=8658.522 temperature=399.722 | | Etotal =-14168.789 grad(E)=31.442 E(BOND)=2848.375 E(ANGL)=2682.929 | | E(DIHE)=4095.986 E(IMPR)=520.596 E(VDW )=253.561 E(ELEC)=-24721.293 | | E(HARM)=0.000 E(CDIH)=23.132 E(NCS )=0.000 E(NOE )=127.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5298.141 E(kin)=8740.644 temperature=403.513 | | Etotal =-14038.786 grad(E)=31.736 E(BOND)=2912.683 E(ANGL)=2684.788 | | E(DIHE)=4108.090 E(IMPR)=536.536 E(VDW )=277.894 E(ELEC)=-24712.220 | | E(HARM)=0.000 E(CDIH)=23.177 E(NCS )=0.000 E(NOE )=130.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.909 E(kin)=73.635 temperature=3.399 | | Etotal =170.361 grad(E)=0.355 E(BOND)=45.882 E(ANGL)=67.007 | | E(DIHE)=13.208 E(IMPR)=38.496 E(VDW )=37.220 E(ELEC)=43.953 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=4.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 936939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5554.568 E(kin)=8814.414 temperature=406.918 | | Etotal =-14368.981 grad(E)=31.121 E(BOND)=2845.349 E(ANGL)=2603.163 | | E(DIHE)=4112.295 E(IMPR)=478.720 E(VDW )=400.121 E(ELEC)=-24966.864 | | E(HARM)=0.000 E(CDIH)=14.422 E(NCS )=0.000 E(NOE )=143.813 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5491.961 E(kin)=8672.482 temperature=400.366 | | Etotal =-14164.443 grad(E)=31.591 E(BOND)=2897.133 E(ANGL)=2653.420 | | E(DIHE)=4102.983 E(IMPR)=510.609 E(VDW )=356.787 E(ELEC)=-24838.623 | | E(HARM)=0.000 E(CDIH)=21.451 E(NCS )=0.000 E(NOE )=131.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.021 E(kin)=58.118 temperature=2.683 | | Etotal =67.472 grad(E)=0.320 E(BOND)=31.742 E(ANGL)=45.213 | | E(DIHE)=11.030 E(IMPR)=11.384 E(VDW )=50.716 E(ELEC)=84.698 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=8.231 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5395.051 E(kin)=8706.563 temperature=401.940 | | Etotal =-14101.614 grad(E)=31.663 E(BOND)=2904.908 E(ANGL)=2669.104 | | E(DIHE)=4105.537 E(IMPR)=523.573 E(VDW )=317.340 E(ELEC)=-24775.421 | | E(HARM)=0.000 E(CDIH)=22.314 E(NCS )=0.000 E(NOE )=131.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.904 E(kin)=74.575 temperature=3.443 | | Etotal =143.997 grad(E)=0.346 E(BOND)=40.209 E(ANGL)=59.271 | | E(DIHE)=12.433 E(IMPR)=31.206 E(VDW )=59.454 E(ELEC)=92.451 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=6.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 939219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5830.391 E(kin)=8693.162 temperature=401.321 | | Etotal =-14523.553 grad(E)=31.117 E(BOND)=2888.067 E(ANGL)=2644.363 | | E(DIHE)=4123.307 E(IMPR)=486.587 E(VDW )=403.111 E(ELEC)=-25234.536 | | E(HARM)=0.000 E(CDIH)=37.772 E(NCS )=0.000 E(NOE )=127.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5700.863 E(kin)=8696.339 temperature=401.468 | | Etotal =-14397.202 grad(E)=31.383 E(BOND)=2882.201 E(ANGL)=2637.888 | | E(DIHE)=4113.631 E(IMPR)=483.383 E(VDW )=438.222 E(ELEC)=-25110.573 | | E(HARM)=0.000 E(CDIH)=24.872 E(NCS )=0.000 E(NOE )=133.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.658 E(kin)=40.688 temperature=1.878 | | Etotal =78.305 grad(E)=0.232 E(BOND)=37.480 E(ANGL)=33.488 | | E(DIHE)=14.378 E(IMPR)=13.274 E(VDW )=18.819 E(ELEC)=76.848 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=7.288 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5496.988 E(kin)=8703.155 temperature=401.782 | | Etotal =-14200.143 grad(E)=31.570 E(BOND)=2897.339 E(ANGL)=2658.699 | | E(DIHE)=4108.235 E(IMPR)=510.176 E(VDW )=357.634 E(ELEC)=-24887.139 | | E(HARM)=0.000 E(CDIH)=23.167 E(NCS )=0.000 E(NOE )=131.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.192 E(kin)=65.442 temperature=3.021 | | Etotal =187.838 grad(E)=0.339 E(BOND)=40.751 E(ANGL)=54.152 | | E(DIHE)=13.657 E(IMPR)=32.663 E(VDW )=75.642 E(ELEC)=180.633 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=7.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 943877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5937.022 E(kin)=8633.533 temperature=398.568 | | Etotal =-14570.555 grad(E)=31.293 E(BOND)=2893.998 E(ANGL)=2603.423 | | E(DIHE)=4099.955 E(IMPR)=481.185 E(VDW )=525.074 E(ELEC)=-25323.317 | | E(HARM)=0.000 E(CDIH)=28.453 E(NCS )=0.000 E(NOE )=120.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5947.921 E(kin)=8677.049 temperature=400.577 | | Etotal =-14624.970 grad(E)=31.132 E(BOND)=2858.222 E(ANGL)=2605.363 | | E(DIHE)=4091.330 E(IMPR)=491.805 E(VDW )=498.565 E(ELEC)=-25320.320 | | E(HARM)=0.000 E(CDIH)=23.334 E(NCS )=0.000 E(NOE )=126.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.686 E(kin)=55.338 temperature=2.555 | | Etotal =57.848 grad(E)=0.177 E(BOND)=57.242 E(ANGL)=47.707 | | E(DIHE)=12.539 E(IMPR)=13.772 E(VDW )=46.712 E(ELEC)=53.891 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=8.138 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5609.722 E(kin)=8696.629 temperature=401.481 | | Etotal =-14306.350 grad(E)=31.460 E(BOND)=2887.560 E(ANGL)=2645.365 | | E(DIHE)=4104.009 E(IMPR)=505.584 E(VDW )=392.867 E(ELEC)=-24995.434 | | E(HARM)=0.000 E(CDIH)=23.209 E(NCS )=0.000 E(NOE )=130.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.763 E(kin)=64.073 temperature=2.958 | | Etotal =247.262 grad(E)=0.361 E(BOND)=48.493 E(ANGL)=57.460 | | E(DIHE)=15.257 E(IMPR)=30.181 E(VDW )=92.525 E(ELEC)=245.725 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=7.638 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.01770 -0.00389 -0.00544 ang. mom. [amu A/ps] : -46835.05537-232511.39085 114701.78417 kin. ener. [Kcal/mol] : 0.15537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-6275.298 E(kin)=8083.780 temperature=373.189 | | Etotal =-14359.079 grad(E)=31.107 E(BOND)=2834.044 E(ANGL)=2682.380 | | E(DIHE)=4099.955 E(IMPR)=673.659 E(VDW )=525.074 E(ELEC)=-25323.317 | | E(HARM)=0.000 E(CDIH)=28.453 E(NCS )=0.000 E(NOE )=120.674 | | 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 948298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6638.281 E(kin)=8157.648 temperature=376.599 | | Etotal =-14795.929 grad(E)=30.626 E(BOND)=2776.547 E(ANGL)=2520.279 | | E(DIHE)=4141.116 E(IMPR)=524.966 E(VDW )=551.073 E(ELEC)=-25475.351 | | E(HARM)=0.000 E(CDIH)=20.351 E(NCS )=0.000 E(NOE )=145.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6539.098 E(kin)=8169.356 temperature=377.139 | | Etotal =-14708.453 grad(E)=30.815 E(BOND)=2783.594 E(ANGL)=2555.808 | | E(DIHE)=4122.185 E(IMPR)=556.347 E(VDW )=503.515 E(ELEC)=-25377.531 | | E(HARM)=0.000 E(CDIH)=22.455 E(NCS )=0.000 E(NOE )=125.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.392 E(kin)=58.910 temperature=2.720 | | Etotal =108.114 grad(E)=0.222 E(BOND)=35.314 E(ANGL)=49.453 | | E(DIHE)=11.679 E(IMPR)=37.448 E(VDW )=30.762 E(ELEC)=62.704 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6880.987 E(kin)=8178.627 temperature=377.567 | | Etotal =-15059.613 grad(E)=30.314 E(BOND)=2756.000 E(ANGL)=2464.851 | | E(DIHE)=4129.508 E(IMPR)=518.115 E(VDW )=525.257 E(ELEC)=-25591.207 | | E(HARM)=0.000 E(CDIH)=21.285 E(NCS )=0.000 E(NOE )=116.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6790.748 E(kin)=8153.296 temperature=376.398 | | Etotal =-14944.044 grad(E)=30.501 E(BOND)=2756.225 E(ANGL)=2510.497 | | E(DIHE)=4134.929 E(IMPR)=515.218 E(VDW )=506.512 E(ELEC)=-25521.833 | | E(HARM)=0.000 E(CDIH)=22.302 E(NCS )=0.000 E(NOE )=132.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.838 E(kin)=43.060 temperature=1.988 | | Etotal =65.859 grad(E)=0.173 E(BOND)=34.730 E(ANGL)=45.521 | | E(DIHE)=10.887 E(IMPR)=15.051 E(VDW )=27.650 E(ELEC)=43.844 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=10.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6664.923 E(kin)=8161.326 temperature=376.769 | | Etotal =-14826.249 grad(E)=30.658 E(BOND)=2769.909 E(ANGL)=2533.153 | | E(DIHE)=4128.557 E(IMPR)=535.782 E(VDW )=505.014 E(ELEC)=-25449.682 | | E(HARM)=0.000 E(CDIH)=22.378 E(NCS )=0.000 E(NOE )=128.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.394 E(kin)=52.218 temperature=2.411 | | Etotal =147.948 grad(E)=0.253 E(BOND)=37.602 E(ANGL)=52.651 | | E(DIHE)=12.964 E(IMPR)=35.176 E(VDW )=29.286 E(ELEC)=90.182 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=10.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 950813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7089.118 E(kin)=8230.101 temperature=379.944 | | Etotal =-15319.219 grad(E)=29.811 E(BOND)=2610.987 E(ANGL)=2482.575 | | E(DIHE)=4126.499 E(IMPR)=489.930 E(VDW )=506.225 E(ELEC)=-25672.566 | | E(HARM)=0.000 E(CDIH)=17.966 E(NCS )=0.000 E(NOE )=119.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7024.448 E(kin)=8148.584 temperature=376.180 | | Etotal =-15173.032 grad(E)=30.297 E(BOND)=2741.789 E(ANGL)=2470.705 | | E(DIHE)=4123.611 E(IMPR)=499.185 E(VDW )=521.580 E(ELEC)=-25677.214 | | E(HARM)=0.000 E(CDIH)=20.027 E(NCS )=0.000 E(NOE )=127.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.987 E(kin)=46.952 temperature=2.168 | | Etotal =61.093 grad(E)=0.178 E(BOND)=38.099 E(ANGL)=45.985 | | E(DIHE)=10.971 E(IMPR)=10.146 E(VDW )=14.773 E(ELEC)=34.794 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6784.765 E(kin)=8157.078 temperature=376.572 | | Etotal =-14941.843 grad(E)=30.538 E(BOND)=2760.536 E(ANGL)=2512.337 | | E(DIHE)=4126.908 E(IMPR)=523.583 E(VDW )=510.536 E(ELEC)=-25525.526 | | E(HARM)=0.000 E(CDIH)=21.595 E(NCS )=0.000 E(NOE )=128.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.453 E(kin)=50.880 temperature=2.349 | | Etotal =206.302 grad(E)=0.287 E(BOND)=40.027 E(ANGL)=58.477 | | E(DIHE)=12.554 E(IMPR)=34.012 E(VDW )=26.561 E(ELEC)=131.644 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=9.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7223.463 E(kin)=8186.840 temperature=377.946 | | Etotal =-15410.304 grad(E)=29.833 E(BOND)=2667.877 E(ANGL)=2402.846 | | E(DIHE)=4143.253 E(IMPR)=458.686 E(VDW )=453.210 E(ELEC)=-25677.875 | | E(HARM)=0.000 E(CDIH)=25.475 E(NCS )=0.000 E(NOE )=116.223 | | 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)=-7167.803 E(kin)=8139.570 temperature=375.764 | | Etotal =-15307.373 grad(E)=30.084 E(BOND)=2710.139 E(ANGL)=2461.310 | | E(DIHE)=4128.404 E(IMPR)=483.613 E(VDW )=497.166 E(ELEC)=-25737.046 | | E(HARM)=0.000 E(CDIH)=22.081 E(NCS )=0.000 E(NOE )=126.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.740 E(kin)=40.615 temperature=1.875 | | Etotal =45.706 grad(E)=0.206 E(BOND)=38.742 E(ANGL)=39.650 | | E(DIHE)=13.720 E(IMPR)=13.340 E(VDW )=38.880 E(ELEC)=41.398 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.529 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6880.524 E(kin)=8152.701 temperature=376.370 | | Etotal =-15033.226 grad(E)=30.424 E(BOND)=2747.937 E(ANGL)=2499.580 | | E(DIHE)=4127.282 E(IMPR)=513.591 E(VDW )=507.193 E(ELEC)=-25578.406 | | E(HARM)=0.000 E(CDIH)=21.716 E(NCS )=0.000 E(NOE )=127.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=251.979 E(kin)=49.106 temperature=2.267 | | Etotal =239.781 grad(E)=0.333 E(BOND)=45.311 E(ANGL)=58.702 | | E(DIHE)=12.872 E(IMPR)=34.809 E(VDW )=30.669 E(ELEC)=147.699 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=8.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.00627 0.02377 0.00676 ang. mom. [amu A/ps] : 102783.53951 164586.80835 152061.51895 kin. ener. [Kcal/mol] : 0.28218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-7776.600 E(kin)=7430.730 temperature=343.041 | | Etotal =-15207.330 grad(E)=29.737 E(BOND)=2614.299 E(ANGL)=2475.923 | | E(DIHE)=4143.253 E(IMPR)=642.161 E(VDW )=453.210 E(ELEC)=-25677.875 | | E(HARM)=0.000 E(CDIH)=25.475 E(NCS )=0.000 E(NOE )=116.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8146.553 E(kin)=7547.930 temperature=348.451 | | Etotal =-15694.483 grad(E)=29.324 E(BOND)=2609.852 E(ANGL)=2298.511 | | E(DIHE)=4144.527 E(IMPR)=472.656 E(VDW )=541.738 E(ELEC)=-25907.825 | | E(HARM)=0.000 E(CDIH)=29.903 E(NCS )=0.000 E(NOE )=116.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7974.975 E(kin)=7629.498 temperature=352.217 | | Etotal =-15604.473 grad(E)=29.320 E(BOND)=2637.186 E(ANGL)=2323.311 | | E(DIHE)=4137.076 E(IMPR)=534.822 E(VDW )=501.120 E(ELEC)=-25881.082 | | E(HARM)=0.000 E(CDIH)=22.399 E(NCS )=0.000 E(NOE )=120.693 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.489 E(kin)=63.411 temperature=2.927 | | Etotal =158.183 grad(E)=0.232 E(BOND)=44.930 E(ANGL)=48.891 | | E(DIHE)=10.515 E(IMPR)=43.166 E(VDW )=30.607 E(ELEC)=87.522 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=9.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8169.292 E(kin)=7570.437 temperature=349.490 | | Etotal =-15739.730 grad(E)=29.287 E(BOND)=2610.487 E(ANGL)=2369.764 | | E(DIHE)=4142.642 E(IMPR)=517.172 E(VDW )=574.856 E(ELEC)=-26098.565 | | E(HARM)=0.000 E(CDIH)=16.763 E(NCS )=0.000 E(NOE )=127.152 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8156.839 E(kin)=7584.853 temperature=350.156 | | Etotal =-15741.692 grad(E)=29.138 E(BOND)=2629.491 E(ANGL)=2300.656 | | E(DIHE)=4143.903 E(IMPR)=493.842 E(VDW )=529.953 E(ELEC)=-25986.175 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=129.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.828 E(kin)=26.694 temperature=1.232 | | Etotal =30.778 grad(E)=0.154 E(BOND)=22.969 E(ANGL)=37.814 | | E(DIHE)=6.886 E(IMPR)=14.645 E(VDW )=42.667 E(ELEC)=58.400 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8065.907 E(kin)=7607.176 temperature=351.186 | | Etotal =-15673.083 grad(E)=29.229 E(BOND)=2633.339 E(ANGL)=2311.984 | | E(DIHE)=4140.489 E(IMPR)=514.332 E(VDW )=515.537 E(ELEC)=-25933.628 | | E(HARM)=0.000 E(CDIH)=19.542 E(NCS )=0.000 E(NOE )=125.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.809 E(kin)=53.526 temperature=2.471 | | Etotal =133.011 grad(E)=0.217 E(BOND)=35.888 E(ANGL)=45.149 | | E(DIHE)=9.521 E(IMPR)=38.193 E(VDW )=39.830 E(ELEC)=91.085 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=9.761 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8187.435 E(kin)=7577.727 temperature=349.827 | | Etotal =-15765.162 grad(E)=29.250 E(BOND)=2682.985 E(ANGL)=2324.084 | | E(DIHE)=4139.857 E(IMPR)=516.812 E(VDW )=583.619 E(ELEC)=-26162.887 | | E(HARM)=0.000 E(CDIH)=14.124 E(NCS )=0.000 E(NOE )=136.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8240.143 E(kin)=7583.888 temperature=350.111 | | Etotal =-15824.031 grad(E)=29.076 E(BOND)=2619.051 E(ANGL)=2314.341 | | E(DIHE)=4139.781 E(IMPR)=485.167 E(VDW )=578.593 E(ELEC)=-26113.564 | | E(HARM)=0.000 E(CDIH)=20.905 E(NCS )=0.000 E(NOE )=131.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.242 E(kin)=47.331 temperature=2.185 | | Etotal =51.339 grad(E)=0.095 E(BOND)=35.390 E(ANGL)=33.408 | | E(DIHE)=17.840 E(IMPR)=24.299 E(VDW )=30.008 E(ELEC)=39.997 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8123.986 E(kin)=7599.413 temperature=350.828 | | Etotal =-15723.399 grad(E)=29.178 E(BOND)=2628.576 E(ANGL)=2312.770 | | E(DIHE)=4140.253 E(IMPR)=504.611 E(VDW )=536.556 E(ELEC)=-25993.607 | | E(HARM)=0.000 E(CDIH)=19.997 E(NCS )=0.000 E(NOE )=127.446 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.396 E(kin)=52.700 temperature=2.433 | | Etotal =133.179 grad(E)=0.199 E(BOND)=36.352 E(ANGL)=41.620 | | E(DIHE)=12.908 E(IMPR)=36.855 E(VDW )=47.343 E(ELEC)=115.148 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=9.437 | | 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 959220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8458.875 E(kin)=7604.066 temperature=351.043 | | Etotal =-16062.940 grad(E)=28.857 E(BOND)=2612.873 E(ANGL)=2330.541 | | E(DIHE)=4133.377 E(IMPR)=484.823 E(VDW )=529.292 E(ELEC)=-26281.745 | | E(HARM)=0.000 E(CDIH)=20.412 E(NCS )=0.000 E(NOE )=107.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8352.277 E(kin)=7615.277 temperature=351.560 | | Etotal =-15967.554 grad(E)=28.915 E(BOND)=2600.628 E(ANGL)=2302.685 | | E(DIHE)=4139.980 E(IMPR)=511.840 E(VDW )=558.612 E(ELEC)=-26229.055 | | E(HARM)=0.000 E(CDIH)=17.449 E(NCS )=0.000 E(NOE )=130.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.203 E(kin)=38.987 temperature=1.800 | | Etotal =79.910 grad(E)=0.184 E(BOND)=28.276 E(ANGL)=37.586 | | E(DIHE)=13.507 E(IMPR)=13.808 E(VDW )=32.616 E(ELEC)=39.919 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=13.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8181.059 E(kin)=7603.379 temperature=351.011 | | Etotal =-15784.438 grad(E)=29.112 E(BOND)=2621.589 E(ANGL)=2310.249 | | E(DIHE)=4140.185 E(IMPR)=506.418 E(VDW )=542.070 E(ELEC)=-26052.469 | | E(HARM)=0.000 E(CDIH)=19.360 E(NCS )=0.000 E(NOE )=128.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.528 E(kin)=50.101 temperature=2.313 | | Etotal =161.481 grad(E)=0.226 E(BOND)=36.571 E(ANGL)=40.883 | | E(DIHE)=13.061 E(IMPR)=32.805 E(VDW )=45.146 E(ELEC)=144.003 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=10.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.01276 0.00329 0.01093 ang. mom. [amu A/ps] : -62274.18852 -60943.28574 25473.77584 kin. ener. [Kcal/mol] : 0.12729 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-8666.851 E(kin)=7179.241 temperature=331.431 | | Etotal =-15846.091 grad(E)=28.877 E(BOND)=2557.889 E(ANGL)=2408.444 | | E(DIHE)=4133.377 E(IMPR)=678.752 E(VDW )=529.292 E(ELEC)=-26281.745 | | E(HARM)=0.000 E(CDIH)=20.412 E(NCS )=0.000 E(NOE )=107.487 | | 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 960537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9435.227 E(kin)=7093.981 temperature=327.494 | | Etotal =-16529.207 grad(E)=28.060 E(BOND)=2468.342 E(ANGL)=2183.166 | | E(DIHE)=4152.017 E(IMPR)=508.558 E(VDW )=636.173 E(ELEC)=-26628.066 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=138.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9143.222 E(kin)=7132.748 temperature=329.284 | | Etotal =-16275.970 grad(E)=28.420 E(BOND)=2523.316 E(ANGL)=2236.815 | | E(DIHE)=4147.441 E(IMPR)=535.337 E(VDW )=547.613 E(ELEC)=-26418.587 | | E(HARM)=0.000 E(CDIH)=17.909 E(NCS )=0.000 E(NOE )=134.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.266 E(kin)=59.138 temperature=2.730 | | Etotal =192.039 grad(E)=0.266 E(BOND)=48.444 E(ANGL)=70.589 | | E(DIHE)=10.702 E(IMPR)=44.852 E(VDW )=42.750 E(ELEC)=121.056 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=13.742 | | 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 960357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9584.793 E(kin)=6925.201 temperature=319.703 | | Etotal =-16509.994 grad(E)=28.293 E(BOND)=2565.518 E(ANGL)=2184.328 | | E(DIHE)=4172.880 E(IMPR)=486.623 E(VDW )=599.014 E(ELEC)=-26659.976 | | E(HARM)=0.000 E(CDIH)=20.774 E(NCS )=0.000 E(NOE )=120.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9522.057 E(kin)=7054.920 temperature=325.691 | | Etotal =-16576.977 grad(E)=28.060 E(BOND)=2487.694 E(ANGL)=2168.576 | | E(DIHE)=4147.515 E(IMPR)=489.776 E(VDW )=653.112 E(ELEC)=-26666.420 | | E(HARM)=0.000 E(CDIH)=17.316 E(NCS )=0.000 E(NOE )=125.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.869 E(kin)=43.803 temperature=2.022 | | Etotal =57.688 grad(E)=0.190 E(BOND)=40.382 E(ANGL)=25.193 | | E(DIHE)=11.634 E(IMPR)=12.363 E(VDW )=35.220 E(ELEC)=53.405 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=11.608 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9332.639 E(kin)=7093.834 temperature=327.488 | | Etotal =-16426.474 grad(E)=28.240 E(BOND)=2505.505 E(ANGL)=2202.696 | | E(DIHE)=4147.478 E(IMPR)=512.556 E(VDW )=600.362 E(ELEC)=-26542.504 | | E(HARM)=0.000 E(CDIH)=17.613 E(NCS )=0.000 E(NOE )=129.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.151 E(kin)=64.979 temperature=3.000 | | Etotal =206.772 grad(E)=0.293 E(BOND)=48.021 E(ANGL)=63.031 | | E(DIHE)=11.178 E(IMPR)=40.015 E(VDW )=65.700 E(ELEC)=155.270 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=13.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9648.055 E(kin)=7051.508 temperature=325.534 | | Etotal =-16699.563 grad(E)=27.685 E(BOND)=2423.923 E(ANGL)=2156.833 | | E(DIHE)=4117.747 E(IMPR)=447.582 E(VDW )=644.678 E(ELEC)=-26628.250 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=123.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9605.046 E(kin)=7049.682 temperature=325.449 | | Etotal =-16654.728 grad(E)=27.951 E(BOND)=2468.375 E(ANGL)=2150.219 | | E(DIHE)=4146.614 E(IMPR)=455.940 E(VDW )=583.410 E(ELEC)=-26604.193 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=129.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.852 E(kin)=32.868 temperature=1.517 | | Etotal =41.562 grad(E)=0.131 E(BOND)=29.173 E(ANGL)=24.343 | | E(DIHE)=18.943 E(IMPR)=9.350 E(VDW )=37.679 E(ELEC)=37.434 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=5.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9423.441 E(kin)=7079.117 temperature=326.808 | | Etotal =-16502.558 grad(E)=28.144 E(BOND)=2493.128 E(ANGL)=2185.203 | | E(DIHE)=4147.190 E(IMPR)=493.684 E(VDW )=594.712 E(ELEC)=-26563.067 | | E(HARM)=0.000 E(CDIH)=16.792 E(NCS )=0.000 E(NOE )=129.799 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=241.876 E(kin)=60.068 temperature=2.773 | | Etotal =201.635 grad(E)=0.285 E(BOND)=46.123 E(ANGL)=58.806 | | E(DIHE)=14.250 E(IMPR)=42.532 E(VDW )=58.436 E(ELEC)=131.853 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=11.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9687.951 E(kin)=7017.949 temperature=323.984 | | Etotal =-16705.900 grad(E)=27.807 E(BOND)=2502.708 E(ANGL)=2188.501 | | E(DIHE)=4134.906 E(IMPR)=434.013 E(VDW )=717.861 E(ELEC)=-26825.865 | | E(HARM)=0.000 E(CDIH)=19.039 E(NCS )=0.000 E(NOE )=122.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9656.655 E(kin)=7044.447 temperature=325.208 | | Etotal =-16701.102 grad(E)=27.923 E(BOND)=2460.790 E(ANGL)=2170.936 | | E(DIHE)=4123.563 E(IMPR)=462.128 E(VDW )=648.471 E(ELEC)=-26702.118 | | E(HARM)=0.000 E(CDIH)=14.940 E(NCS )=0.000 E(NOE )=120.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.638 E(kin)=35.678 temperature=1.647 | | Etotal =41.498 grad(E)=0.164 E(BOND)=35.300 E(ANGL)=27.973 | | E(DIHE)=8.921 E(IMPR)=16.165 E(VDW )=28.915 E(ELEC)=66.758 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=5.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9481.745 E(kin)=7070.449 temperature=326.408 | | Etotal =-16552.194 grad(E)=28.088 E(BOND)=2485.044 E(ANGL)=2181.637 | | E(DIHE)=4141.283 E(IMPR)=485.795 E(VDW )=608.151 E(ELEC)=-26597.829 | | E(HARM)=0.000 E(CDIH)=16.329 E(NCS )=0.000 E(NOE )=127.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=232.842 E(kin)=57.006 temperature=2.632 | | Etotal =195.740 grad(E)=0.277 E(BOND)=45.860 E(ANGL)=53.173 | | E(DIHE)=16.639 E(IMPR)=40.109 E(VDW )=57.550 E(ELEC)=133.336 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=11.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.01163 0.00381 -0.02667 ang. mom. [amu A/ps] :-173061.96214 88267.23190 305584.88473 kin. ener. [Kcal/mol] : 0.37381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-9975.018 E(kin)=6533.827 temperature=301.635 | | Etotal =-16508.845 grad(E)=27.961 E(BOND)=2455.038 E(ANGL)=2262.746 | | E(DIHE)=4134.906 E(IMPR)=604.494 E(VDW )=717.861 E(ELEC)=-26825.865 | | E(HARM)=0.000 E(CDIH)=19.039 E(NCS )=0.000 E(NOE )=122.936 | | 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 962269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10741.708 E(kin)=6550.345 temperature=302.397 | | Etotal =-17292.053 grad(E)=26.855 E(BOND)=2337.286 E(ANGL)=2034.228 | | E(DIHE)=4133.958 E(IMPR)=446.859 E(VDW )=710.936 E(ELEC)=-27075.515 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=113.049 | | 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)=-10472.785 E(kin)=6592.010 temperature=304.321 | | Etotal =-17064.796 grad(E)=27.375 E(BOND)=2385.167 E(ANGL)=2086.585 | | E(DIHE)=4125.367 E(IMPR)=481.069 E(VDW )=633.281 E(ELEC)=-26925.467 | | E(HARM)=0.000 E(CDIH)=14.079 E(NCS )=0.000 E(NOE )=135.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=252.006 E(kin)=68.410 temperature=3.158 | | Etotal =209.447 grad(E)=0.313 E(BOND)=52.881 E(ANGL)=51.131 | | E(DIHE)=8.593 E(IMPR)=32.163 E(VDW )=61.842 E(ELEC)=106.807 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=15.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 963490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10835.080 E(kin)=6573.000 temperature=303.443 | | Etotal =-17408.080 grad(E)=26.687 E(BOND)=2356.112 E(ANGL)=1984.407 | | E(DIHE)=4144.501 E(IMPR)=453.498 E(VDW )=724.796 E(ELEC)=-27215.622 | | E(HARM)=0.000 E(CDIH)=17.294 E(NCS )=0.000 E(NOE )=126.933 | | 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)=-10787.926 E(kin)=6510.619 temperature=300.563 | | Etotal =-17298.544 grad(E)=27.056 E(BOND)=2359.654 E(ANGL)=2023.636 | | E(DIHE)=4147.618 E(IMPR)=449.910 E(VDW )=713.282 E(ELEC)=-27134.057 | | E(HARM)=0.000 E(CDIH)=14.150 E(NCS )=0.000 E(NOE )=127.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.154 E(kin)=34.333 temperature=1.585 | | Etotal =43.654 grad(E)=0.213 E(BOND)=56.483 E(ANGL)=30.459 | | E(DIHE)=11.519 E(IMPR)=11.733 E(VDW )=17.507 E(ELEC)=60.556 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=8.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10630.355 E(kin)=6551.315 temperature=302.442 | | Etotal =-17181.670 grad(E)=27.216 E(BOND)=2372.411 E(ANGL)=2055.110 | | E(DIHE)=4136.492 E(IMPR)=465.490 E(VDW )=673.282 E(ELEC)=-27029.762 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=131.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=238.534 E(kin)=67.716 temperature=3.126 | | Etotal =191.171 grad(E)=0.311 E(BOND)=56.179 E(ANGL)=52.552 | | E(DIHE)=15.068 E(IMPR)=28.789 E(VDW )=60.543 E(ELEC)=135.701 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=12.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 966218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10925.649 E(kin)=6523.939 temperature=301.178 | | Etotal =-17449.588 grad(E)=26.890 E(BOND)=2287.000 E(ANGL)=2064.312 | | E(DIHE)=4113.579 E(IMPR)=486.152 E(VDW )=815.470 E(ELEC)=-27365.013 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=134.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10880.240 E(kin)=6508.834 temperature=300.481 | | Etotal =-17389.074 grad(E)=26.984 E(BOND)=2358.702 E(ANGL)=2054.215 | | E(DIHE)=4130.696 E(IMPR)=458.679 E(VDW )=773.889 E(ELEC)=-27311.882 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=132.540 | | 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)=30.244 E(kin)=27.901 temperature=1.288 | | Etotal =41.478 grad(E)=0.164 E(BOND)=48.882 E(ANGL)=29.448 | | E(DIHE)=11.654 E(IMPR)=12.134 E(VDW )=42.716 E(ELEC)=69.669 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10713.650 E(kin)=6537.154 temperature=301.789 | | Etotal =-17250.805 grad(E)=27.138 E(BOND)=2367.841 E(ANGL)=2054.812 | | E(DIHE)=4134.560 E(IMPR)=463.219 E(VDW )=706.817 E(ELEC)=-27123.802 | | E(HARM)=0.000 E(CDIH)=14.106 E(NCS )=0.000 E(NOE )=131.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.283 E(kin)=60.971 temperature=2.815 | | Etotal =185.733 grad(E)=0.292 E(BOND)=54.243 E(ANGL)=46.156 | | E(DIHE)=14.286 E(IMPR)=24.737 E(VDW )=72.809 E(ELEC)=177.712 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=10.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11062.680 E(kin)=6472.893 temperature=298.822 | | Etotal =-17535.573 grad(E)=26.825 E(BOND)=2295.336 E(ANGL)=2079.817 | | E(DIHE)=4088.394 E(IMPR)=432.567 E(VDW )=846.776 E(ELEC)=-27430.603 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=138.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10985.993 E(kin)=6514.572 temperature=300.746 | | Etotal =-17500.565 grad(E)=26.856 E(BOND)=2345.447 E(ANGL)=2032.770 | | E(DIHE)=4110.104 E(IMPR)=447.659 E(VDW )=831.437 E(ELEC)=-27413.664 | | E(HARM)=0.000 E(CDIH)=16.893 E(NCS )=0.000 E(NOE )=128.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.294 E(kin)=36.897 temperature=1.703 | | Etotal =51.691 grad(E)=0.189 E(BOND)=54.027 E(ANGL)=30.437 | | E(DIHE)=7.929 E(IMPR)=11.905 E(VDW )=16.613 E(ELEC)=62.759 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10781.736 E(kin)=6531.509 temperature=301.528 | | Etotal =-17313.245 grad(E)=27.068 E(BOND)=2362.242 E(ANGL)=2049.301 | | E(DIHE)=4128.446 E(IMPR)=459.329 E(VDW )=737.972 E(ELEC)=-27196.267 | | E(HARM)=0.000 E(CDIH)=14.803 E(NCS )=0.000 E(NOE )=130.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.914 E(kin)=56.781 temperature=2.621 | | Etotal =195.543 grad(E)=0.297 E(BOND)=55.050 E(ANGL)=43.823 | | E(DIHE)=16.761 E(IMPR)=23.233 E(VDW )=83.407 E(ELEC)=201.059 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=9.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.02530 -0.00040 -0.00594 ang. mom. [amu A/ps] :-179593.76818 178917.60945 -42120.55097 kin. ener. [Kcal/mol] : 0.29341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-11535.953 E(kin)=5832.111 temperature=269.240 | | Etotal =-17368.064 grad(E)=27.094 E(BOND)=2252.748 E(ANGL)=2148.641 | | E(DIHE)=4088.394 E(IMPR)=573.840 E(VDW )=846.776 E(ELEC)=-27430.603 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=138.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12032.526 E(kin)=5934.401 temperature=273.962 | | Etotal =-17966.927 grad(E)=26.317 E(BOND)=2161.663 E(ANGL)=1953.724 | | E(DIHE)=4128.926 E(IMPR)=463.236 E(VDW )=773.626 E(ELEC)=-27568.450 | | E(HARM)=0.000 E(CDIH)=17.878 E(NCS )=0.000 E(NOE )=102.470 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11842.666 E(kin)=6018.918 temperature=277.864 | | Etotal =-17861.584 grad(E)=26.345 E(BOND)=2245.664 E(ANGL)=1936.826 | | E(DIHE)=4116.877 E(IMPR)=458.067 E(VDW )=785.520 E(ELEC)=-27547.942 | | E(HARM)=0.000 E(CDIH)=17.217 E(NCS )=0.000 E(NOE )=126.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.032 E(kin)=58.671 temperature=2.709 | | Etotal =157.966 grad(E)=0.247 E(BOND)=58.127 E(ANGL)=49.997 | | E(DIHE)=8.645 E(IMPR)=28.230 E(VDW )=32.907 E(ELEC)=50.900 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=12.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12100.719 E(kin)=6036.581 temperature=278.679 | | Etotal =-18137.300 grad(E)=26.131 E(BOND)=2250.419 E(ANGL)=1874.610 | | E(DIHE)=4131.447 E(IMPR)=424.652 E(VDW )=814.770 E(ELEC)=-27781.037 | | E(HARM)=0.000 E(CDIH)=17.477 E(NCS )=0.000 E(NOE )=130.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12053.515 E(kin)=5967.773 temperature=275.503 | | Etotal =-18021.289 grad(E)=26.118 E(BOND)=2234.698 E(ANGL)=1921.737 | | E(DIHE)=4134.105 E(IMPR)=429.571 E(VDW )=802.394 E(ELEC)=-27679.891 | | E(HARM)=0.000 E(CDIH)=12.377 E(NCS )=0.000 E(NOE )=123.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.026 E(kin)=36.475 temperature=1.684 | | Etotal =49.052 grad(E)=0.145 E(BOND)=39.612 E(ANGL)=19.952 | | E(DIHE)=6.283 E(IMPR)=14.895 E(VDW )=21.548 E(ELEC)=54.248 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=8.470 | | 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)=-11948.091 E(kin)=5993.346 temperature=276.684 | | Etotal =-17941.436 grad(E)=26.231 E(BOND)=2240.181 E(ANGL)=1929.282 | | E(DIHE)=4125.491 E(IMPR)=443.819 E(VDW )=793.957 E(ELEC)=-27613.917 | | E(HARM)=0.000 E(CDIH)=14.797 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.479 E(kin)=55.139 temperature=2.545 | | Etotal =141.619 grad(E)=0.232 E(BOND)=50.040 E(ANGL)=38.805 | | E(DIHE)=11.459 E(IMPR)=26.691 E(VDW )=29.065 E(ELEC)=84.377 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=10.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12280.443 E(kin)=5951.472 temperature=274.750 | | Etotal =-18231.915 grad(E)=26.116 E(BOND)=2209.833 E(ANGL)=1877.981 | | E(DIHE)=4143.050 E(IMPR)=405.197 E(VDW )=865.421 E(ELEC)=-27862.193 | | E(HARM)=0.000 E(CDIH)=10.501 E(NCS )=0.000 E(NOE )=118.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12224.104 E(kin)=5977.601 temperature=275.957 | | Etotal =-18201.705 grad(E)=25.978 E(BOND)=2215.517 E(ANGL)=1862.557 | | E(DIHE)=4135.304 E(IMPR)=421.836 E(VDW )=848.968 E(ELEC)=-27823.598 | | E(HARM)=0.000 E(CDIH)=13.971 E(NCS )=0.000 E(NOE )=123.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.694 E(kin)=33.944 temperature=1.567 | | Etotal =39.805 grad(E)=0.176 E(BOND)=35.878 E(ANGL)=21.698 | | E(DIHE)=9.359 E(IMPR)=18.299 E(VDW )=14.682 E(ELEC)=21.724 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12040.095 E(kin)=5988.098 temperature=276.441 | | Etotal =-18028.193 grad(E)=26.147 E(BOND)=2231.960 E(ANGL)=1907.040 | | E(DIHE)=4128.762 E(IMPR)=436.491 E(VDW )=812.294 E(ELEC)=-27683.811 | | E(HARM)=0.000 E(CDIH)=14.522 E(NCS )=0.000 E(NOE )=124.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.972 E(kin)=49.659 temperature=2.293 | | Etotal =170.153 grad(E)=0.246 E(BOND)=47.261 E(ANGL)=46.370 | | E(DIHE)=11.753 E(IMPR)=26.343 E(VDW )=36.160 E(ELEC)=121.136 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=10.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 974948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12257.934 E(kin)=6005.254 temperature=277.233 | | Etotal =-18263.189 grad(E)=25.733 E(BOND)=2187.766 E(ANGL)=1885.548 | | E(DIHE)=4157.862 E(IMPR)=415.665 E(VDW )=935.316 E(ELEC)=-27964.394 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=105.648 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12219.635 E(kin)=5954.233 temperature=274.878 | | Etotal =-18173.867 grad(E)=25.977 E(BOND)=2213.117 E(ANGL)=1867.899 | | E(DIHE)=4142.304 E(IMPR)=433.229 E(VDW )=942.142 E(ELEC)=-27912.111 | | E(HARM)=0.000 E(CDIH)=13.790 E(NCS )=0.000 E(NOE )=125.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.140 E(kin)=42.468 temperature=1.961 | | Etotal =50.355 grad(E)=0.182 E(BOND)=33.766 E(ANGL)=27.397 | | E(DIHE)=11.618 E(IMPR)=13.063 E(VDW )=39.231 E(ELEC)=42.600 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=7.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12084.980 E(kin)=5979.631 temperature=276.050 | | Etotal =-18064.611 grad(E)=26.104 E(BOND)=2227.249 E(ANGL)=1897.255 | | E(DIHE)=4132.148 E(IMPR)=435.676 E(VDW )=844.756 E(ELEC)=-27740.886 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=124.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.131 E(kin)=50.154 temperature=2.315 | | Etotal =162.256 grad(E)=0.243 E(BOND)=45.020 E(ANGL)=45.690 | | E(DIHE)=13.104 E(IMPR)=23.772 E(VDW )=67.281 E(ELEC)=145.712 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=9.598 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.01136 0.00404 -0.02817 ang. mom. [amu A/ps] : 146498.82964-179998.14789 -22238.45377 kin. ener. [Kcal/mol] : 0.40769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-12675.200 E(kin)=5420.943 temperature=250.258 | | Etotal =-18096.144 grad(E)=26.263 E(BOND)=2150.297 E(ANGL)=1952.977 | | E(DIHE)=4157.862 E(IMPR)=552.750 E(VDW )=935.316 E(ELEC)=-27964.394 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=105.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 977284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13315.444 E(kin)=5495.595 temperature=253.705 | | Etotal =-18811.039 grad(E)=25.122 E(BOND)=2119.446 E(ANGL)=1704.022 | | E(DIHE)=4141.982 E(IMPR)=403.774 E(VDW )=875.062 E(ELEC)=-28205.899 | | E(HARM)=0.000 E(CDIH)=14.580 E(NCS )=0.000 E(NOE )=135.993 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13062.748 E(kin)=5494.907 temperature=253.673 | | Etotal =-18557.655 grad(E)=25.551 E(BOND)=2129.379 E(ANGL)=1777.359 | | E(DIHE)=4147.658 E(IMPR)=428.983 E(VDW )=893.314 E(ELEC)=-28077.952 | | E(HARM)=0.000 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=129.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.191 E(kin)=43.181 temperature=1.993 | | Etotal =152.271 grad(E)=0.246 E(BOND)=45.921 E(ANGL)=42.606 | | E(DIHE)=8.981 E(IMPR)=24.330 E(VDW )=19.378 E(ELEC)=75.249 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=7.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 978946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13424.167 E(kin)=5348.610 temperature=246.919 | | Etotal =-18772.776 grad(E)=25.433 E(BOND)=2147.648 E(ANGL)=1738.120 | | E(DIHE)=4150.293 E(IMPR)=400.239 E(VDW )=993.554 E(ELEC)=-28359.475 | | E(HARM)=0.000 E(CDIH)=16.847 E(NCS )=0.000 E(NOE )=139.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13420.201 E(kin)=5425.902 temperature=250.487 | | Etotal =-18846.103 grad(E)=25.128 E(BOND)=2095.510 E(ANGL)=1722.250 | | E(DIHE)=4148.696 E(IMPR)=403.542 E(VDW )=959.157 E(ELEC)=-28309.074 | | E(HARM)=0.000 E(CDIH)=13.736 E(NCS )=0.000 E(NOE )=120.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.678 E(kin)=34.294 temperature=1.583 | | Etotal =43.551 grad(E)=0.143 E(BOND)=34.958 E(ANGL)=16.865 | | E(DIHE)=8.327 E(IMPR)=13.157 E(VDW )=31.797 E(ELEC)=59.071 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=9.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13241.475 E(kin)=5460.404 temperature=252.080 | | Etotal =-18701.879 grad(E)=25.339 E(BOND)=2112.445 E(ANGL)=1749.804 | | E(DIHE)=4148.177 E(IMPR)=416.262 E(VDW )=926.235 E(ELEC)=-28193.513 | | E(HARM)=0.000 E(CDIH)=13.964 E(NCS )=0.000 E(NOE )=124.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=222.163 E(kin)=52.065 temperature=2.404 | | Etotal =182.598 grad(E)=0.292 E(BOND)=44.183 E(ANGL)=42.534 | | E(DIHE)=8.676 E(IMPR)=23.331 E(VDW )=42.156 E(ELEC)=133.904 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=9.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13551.316 E(kin)=5408.693 temperature=249.693 | | Etotal =-18960.009 grad(E)=25.154 E(BOND)=2121.504 E(ANGL)=1751.514 | | E(DIHE)=4103.198 E(IMPR)=415.376 E(VDW )=1137.447 E(ELEC)=-28616.636 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=109.110 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13489.539 E(kin)=5431.999 temperature=250.769 | | Etotal =-18921.538 grad(E)=25.066 E(BOND)=2098.081 E(ANGL)=1739.150 | | E(DIHE)=4129.702 E(IMPR)=402.656 E(VDW )=1038.368 E(ELEC)=-28462.977 | | E(HARM)=0.000 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=117.585 | | 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)=56.158 E(kin)=25.662 temperature=1.185 | | Etotal =58.614 grad(E)=0.148 E(BOND)=34.322 E(ANGL)=13.605 | | E(DIHE)=13.163 E(IMPR)=11.915 E(VDW )=45.397 E(ELEC)=85.493 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13324.163 E(kin)=5450.936 temperature=251.643 | | Etotal =-18775.099 grad(E)=25.248 E(BOND)=2107.657 E(ANGL)=1746.253 | | E(DIHE)=4142.019 E(IMPR)=411.727 E(VDW )=963.613 E(ELEC)=-28283.334 | | E(HARM)=0.000 E(CDIH)=14.609 E(NCS )=0.000 E(NOE )=122.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.243 E(kin)=46.968 temperature=2.168 | | Etotal =184.650 grad(E)=0.284 E(BOND)=41.713 E(ANGL)=35.958 | | E(DIHE)=13.557 E(IMPR)=21.245 E(VDW )=68.307 E(ELEC)=174.716 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=9.134 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 984670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13574.172 E(kin)=5435.489 temperature=250.930 | | Etotal =-19009.662 grad(E)=24.513 E(BOND)=2145.053 E(ANGL)=1718.204 | | E(DIHE)=4114.928 E(IMPR)=392.701 E(VDW )=1127.385 E(ELEC)=-28656.888 | | E(HARM)=0.000 E(CDIH)=9.366 E(NCS )=0.000 E(NOE )=139.589 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13582.170 E(kin)=5417.757 temperature=250.111 | | Etotal =-18999.927 grad(E)=24.938 E(BOND)=2097.960 E(ANGL)=1751.611 | | E(DIHE)=4110.299 E(IMPR)=414.205 E(VDW )=1129.882 E(ELEC)=-28642.055 | | E(HARM)=0.000 E(CDIH)=14.029 E(NCS )=0.000 E(NOE )=124.142 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.266 E(kin)=37.497 temperature=1.731 | | Etotal =42.966 grad(E)=0.231 E(BOND)=44.206 E(ANGL)=24.489 | | E(DIHE)=9.910 E(IMPR)=15.204 E(VDW )=13.341 E(ELEC)=32.287 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=5.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13388.665 E(kin)=5442.641 temperature=251.260 | | Etotal =-18831.306 grad(E)=25.171 E(BOND)=2105.233 E(ANGL)=1747.592 | | E(DIHE)=4134.089 E(IMPR)=412.346 E(VDW )=1005.180 E(ELEC)=-28373.014 | | E(HARM)=0.000 E(CDIH)=14.464 E(NCS )=0.000 E(NOE )=122.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.947 E(kin)=47.036 temperature=2.171 | | Etotal =188.443 grad(E)=0.303 E(BOND)=42.558 E(ANGL)=33.542 | | E(DIHE)=18.736 E(IMPR)=19.936 E(VDW )=93.420 E(ELEC)=217.445 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.00625 0.00226 -0.02152 ang. mom. [amu A/ps] : 243922.66177 91615.16466-120554.01521 kin. ener. [Kcal/mol] : 0.22021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-14031.834 E(kin)=4824.016 temperature=222.701 | | Etotal =-18855.849 grad(E)=25.130 E(BOND)=2105.565 E(ANGL)=1780.569 | | E(DIHE)=4114.928 E(IMPR)=523.637 E(VDW )=1127.385 E(ELEC)=-28656.888 | | E(HARM)=0.000 E(CDIH)=9.366 E(NCS )=0.000 E(NOE )=139.589 | | 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 985824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14664.633 E(kin)=4894.952 temperature=225.976 | | Etotal =-19559.585 grad(E)=23.838 E(BOND)=2037.069 E(ANGL)=1622.380 | | E(DIHE)=4111.000 E(IMPR)=389.461 E(VDW )=1121.849 E(ELEC)=-28971.501 | | E(HARM)=0.000 E(CDIH)=11.352 E(NCS )=0.000 E(NOE )=118.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14394.427 E(kin)=4951.950 temperature=228.607 | | Etotal =-19346.377 grad(E)=24.248 E(BOND)=2006.656 E(ANGL)=1650.097 | | E(DIHE)=4126.697 E(IMPR)=401.009 E(VDW )=1095.684 E(ELEC)=-28774.576 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=132.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.997 E(kin)=34.270 temperature=1.582 | | Etotal =172.844 grad(E)=0.242 E(BOND)=45.444 E(ANGL)=42.994 | | E(DIHE)=11.236 E(IMPR)=18.843 E(VDW )=28.884 E(ELEC)=106.245 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=8.356 | | 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 985862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14771.091 E(kin)=4882.855 temperature=225.418 | | Etotal =-19653.946 grad(E)=23.696 E(BOND)=2004.475 E(ANGL)=1533.205 | | E(DIHE)=4124.889 E(IMPR)=375.106 E(VDW )=1085.887 E(ELEC)=-28923.612 | | E(HARM)=0.000 E(CDIH)=15.585 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14738.006 E(kin)=4886.409 temperature=225.582 | | Etotal =-19624.416 grad(E)=23.854 E(BOND)=1969.182 E(ANGL)=1592.252 | | E(DIHE)=4121.477 E(IMPR)=369.856 E(VDW )=1084.191 E(ELEC)=-28898.792 | | E(HARM)=0.000 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=124.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.079 E(kin)=21.774 temperature=1.005 | | Etotal =25.950 grad(E)=0.132 E(BOND)=48.401 E(ANGL)=22.809 | | E(DIHE)=5.055 E(IMPR)=14.132 E(VDW )=12.238 E(ELEC)=41.864 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=5.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14566.217 E(kin)=4919.180 temperature=227.095 | | Etotal =-19485.396 grad(E)=24.051 E(BOND)=1987.919 E(ANGL)=1621.175 | | E(DIHE)=4124.087 E(IMPR)=385.432 E(VDW )=1089.938 E(ELEC)=-28836.684 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=128.724 | | 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 100 steps ----------------------- | E(kin)+E(total)=220.671 E(kin)=43.568 temperature=2.011 | | Etotal =186.012 grad(E)=0.277 E(BOND)=50.547 E(ANGL)=44.954 | | E(DIHE)=9.095 E(IMPR)=22.803 E(VDW )=22.914 E(ELEC)=101.871 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 986289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14811.667 E(kin)=4948.047 temperature=228.427 | | Etotal =-19759.715 grad(E)=23.370 E(BOND)=1988.929 E(ANGL)=1523.808 | | E(DIHE)=4113.745 E(IMPR)=345.193 E(VDW )=1081.491 E(ELEC)=-28954.378 | | E(HARM)=0.000 E(CDIH)=8.438 E(NCS )=0.000 E(NOE )=133.059 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14794.351 E(kin)=4879.408 temperature=225.258 | | Etotal =-19673.759 grad(E)=23.805 E(BOND)=1958.575 E(ANGL)=1574.022 | | E(DIHE)=4118.146 E(IMPR)=369.135 E(VDW )=1046.687 E(ELEC)=-28882.228 | | E(HARM)=0.000 E(CDIH)=10.563 E(NCS )=0.000 E(NOE )=131.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.083 E(kin)=29.668 temperature=1.370 | | Etotal =35.197 grad(E)=0.219 E(BOND)=53.857 E(ANGL)=23.857 | | E(DIHE)=8.971 E(IMPR)=16.632 E(VDW )=19.709 E(ELEC)=46.719 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=4.864 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14642.261 E(kin)=4905.923 temperature=226.483 | | Etotal =-19548.184 grad(E)=23.969 E(BOND)=1978.138 E(ANGL)=1605.457 | | E(DIHE)=4122.107 E(IMPR)=380.000 E(VDW )=1075.521 E(ELEC)=-28851.865 | | E(HARM)=0.000 E(CDIH)=12.863 E(NCS )=0.000 E(NOE )=129.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.121 E(kin)=43.708 temperature=2.018 | | Etotal =177.100 grad(E)=0.284 E(BOND)=53.493 E(ANGL)=45.067 | | E(DIHE)=9.477 E(IMPR)=22.314 E(VDW )=29.920 E(ELEC)=90.039 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 987769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14822.052 E(kin)=4845.316 temperature=223.685 | | Etotal =-19667.368 grad(E)=23.843 E(BOND)=2006.863 E(ANGL)=1591.638 | | E(DIHE)=4148.148 E(IMPR)=367.021 E(VDW )=1123.863 E(ELEC)=-29030.530 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=114.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14805.109 E(kin)=4873.766 temperature=224.998 | | Etotal =-19678.875 grad(E)=23.806 E(BOND)=1963.909 E(ANGL)=1582.302 | | E(DIHE)=4127.152 E(IMPR)=362.626 E(VDW )=1138.411 E(ELEC)=-28991.048 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=124.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.346 E(kin)=31.529 temperature=1.456 | | Etotal =34.135 grad(E)=0.221 E(BOND)=49.535 E(ANGL)=25.363 | | E(DIHE)=13.825 E(IMPR)=8.824 E(VDW )=19.777 E(ELEC)=48.114 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14682.973 E(kin)=4897.883 temperature=226.111 | | Etotal =-19580.857 grad(E)=23.928 E(BOND)=1974.580 E(ANGL)=1599.668 | | E(DIHE)=4123.368 E(IMPR)=375.656 E(VDW )=1091.243 E(ELEC)=-28886.661 | | E(HARM)=0.000 E(CDIH)=12.928 E(NCS )=0.000 E(NOE )=128.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.306 E(kin)=43.303 temperature=1.999 | | Etotal =164.369 grad(E)=0.279 E(BOND)=52.892 E(ANGL)=42.245 | | E(DIHE)=10.950 E(IMPR)=21.201 E(VDW )=38.869 E(ELEC)=101.446 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=7.488 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.01754 -0.01572 0.01706 ang. mom. [amu A/ps] :-164699.05732 -19728.35828 -13016.94913 kin. ener. [Kcal/mol] : 0.36731 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-15289.643 E(kin)=4322.994 temperature=199.572 | | Etotal =-19612.637 grad(E)=23.996 E(BOND)=1972.582 E(ANGL)=1649.685 | | E(DIHE)=4148.148 E(IMPR)=397.987 E(VDW )=1123.863 E(ELEC)=-29030.530 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=114.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 990632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15940.159 E(kin)=4347.638 temperature=200.709 | | Etotal =-20287.797 grad(E)=22.834 E(BOND)=1881.602 E(ANGL)=1420.087 | | E(DIHE)=4148.504 E(IMPR)=335.061 E(VDW )=1139.379 E(ELEC)=-29356.173 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=135.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15681.746 E(kin)=4411.862 temperature=203.674 | | Etotal =-20093.609 grad(E)=23.072 E(BOND)=1890.077 E(ANGL)=1474.768 | | E(DIHE)=4140.360 E(IMPR)=347.965 E(VDW )=1085.961 E(ELEC)=-29167.513 | | E(HARM)=0.000 E(CDIH)=9.031 E(NCS )=0.000 E(NOE )=125.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=197.892 E(kin)=41.644 temperature=1.922 | | Etotal =169.502 grad(E)=0.315 E(BOND)=31.970 E(ANGL)=41.222 | | E(DIHE)=4.899 E(IMPR)=14.576 E(VDW )=39.376 E(ELEC)=108.356 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16022.680 E(kin)=4336.393 temperature=200.190 | | Etotal =-20359.072 grad(E)=22.765 E(BOND)=1869.404 E(ANGL)=1415.186 | | E(DIHE)=4138.495 E(IMPR)=343.678 E(VDW )=1220.536 E(ELEC)=-29470.519 | | E(HARM)=0.000 E(CDIH)=9.029 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)=-16011.601 E(kin)=4342.459 temperature=200.470 | | Etotal =-20354.060 grad(E)=22.636 E(BOND)=1850.847 E(ANGL)=1439.832 | | E(DIHE)=4139.443 E(IMPR)=336.121 E(VDW )=1175.462 E(ELEC)=-29426.158 | | E(HARM)=0.000 E(CDIH)=10.990 E(NCS )=0.000 E(NOE )=119.403 | | 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)=34.816 E(kin)=25.383 temperature=1.172 | | Etotal =34.695 grad(E)=0.154 E(BOND)=28.632 E(ANGL)=17.885 | | E(DIHE)=8.626 E(IMPR)=11.877 E(VDW )=27.859 E(ELEC)=41.162 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=5.326 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15846.674 E(kin)=4377.161 temperature=202.072 | | Etotal =-20223.834 grad(E)=22.854 E(BOND)=1870.462 E(ANGL)=1457.300 | | E(DIHE)=4139.901 E(IMPR)=342.043 E(VDW )=1130.712 E(ELEC)=-29296.836 | | E(HARM)=0.000 E(CDIH)=10.010 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 100 steps ----------------------- | E(kin)+E(total)=217.687 E(kin)=48.923 temperature=2.259 | | Etotal =178.679 grad(E)=0.330 E(BOND)=36.134 E(ANGL)=36.259 | | E(DIHE)=7.029 E(IMPR)=14.554 E(VDW )=56.266 E(ELEC)=153.107 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=7.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16043.406 E(kin)=4323.660 temperature=199.602 | | Etotal =-20367.065 grad(E)=22.568 E(BOND)=1852.926 E(ANGL)=1436.954 | | E(DIHE)=4126.414 E(IMPR)=354.702 E(VDW )=1270.602 E(ELEC)=-29537.424 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=117.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16043.810 E(kin)=4334.224 temperature=200.090 | | Etotal =-20378.035 grad(E)=22.572 E(BOND)=1857.444 E(ANGL)=1434.621 | | E(DIHE)=4133.804 E(IMPR)=334.536 E(VDW )=1230.455 E(ELEC)=-29504.416 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=124.047 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.864 E(kin)=23.606 temperature=1.090 | | Etotal =24.871 grad(E)=0.198 E(BOND)=33.742 E(ANGL)=21.642 | | E(DIHE)=7.424 E(IMPR)=10.062 E(VDW )=21.635 E(ELEC)=42.923 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=6.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15912.386 E(kin)=4362.849 temperature=201.411 | | Etotal =-20275.234 grad(E)=22.760 E(BOND)=1866.123 E(ANGL)=1449.740 | | E(DIHE)=4137.869 E(IMPR)=339.540 E(VDW )=1163.960 E(ELEC)=-29366.029 | | E(HARM)=0.000 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=123.064 | | 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 150 steps ----------------------- | E(kin)+E(total)=200.650 E(kin)=46.809 temperature=2.161 | | Etotal =163.628 grad(E)=0.321 E(BOND)=35.883 E(ANGL)=33.865 | | E(DIHE)=7.718 E(IMPR)=13.693 E(VDW )=66.914 E(ELEC)=160.678 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=7.415 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 999386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16100.168 E(kin)=4362.572 temperature=201.399 | | Etotal =-20462.741 grad(E)=22.384 E(BOND)=1831.985 E(ANGL)=1476.664 | | E(DIHE)=4129.306 E(IMPR)=330.600 E(VDW )=1272.602 E(ELEC)=-29632.384 | | E(HARM)=0.000 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=115.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16061.636 E(kin)=4340.069 temperature=200.360 | | Etotal =-20401.704 grad(E)=22.522 E(BOND)=1861.443 E(ANGL)=1448.455 | | E(DIHE)=4131.729 E(IMPR)=327.703 E(VDW )=1245.223 E(ELEC)=-29544.064 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=116.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.752 E(kin)=24.963 temperature=1.152 | | Etotal =41.500 grad(E)=0.171 E(BOND)=27.796 E(ANGL)=20.630 | | E(DIHE)=7.106 E(IMPR)=8.823 E(VDW )=35.054 E(ELEC)=69.727 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=7.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15949.698 E(kin)=4357.154 temperature=201.149 | | Etotal =-20306.852 grad(E)=22.700 E(BOND)=1864.953 E(ANGL)=1449.419 | | E(DIHE)=4136.334 E(IMPR)=336.581 E(VDW )=1184.276 E(ELEC)=-29410.538 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=121.437 | | 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 200 steps ----------------------- | E(kin)+E(total)=186.075 E(kin)=43.548 temperature=2.010 | | Etotal =153.330 grad(E)=0.309 E(BOND)=34.102 E(ANGL)=31.094 | | E(DIHE)=8.023 E(IMPR)=13.651 E(VDW )=70.025 E(ELEC)=162.855 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=7.972 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.01764 0.02007 -0.00963 ang. mom. [amu A/ps] : -17965.39896 115659.46377 239737.19214 kin. ener. [Kcal/mol] : 0.35027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-16734.188 E(kin)=3690.128 temperature=170.355 | | Etotal =-20424.316 grad(E)=22.474 E(BOND)=1800.563 E(ANGL)=1535.046 | | E(DIHE)=4129.306 E(IMPR)=342.064 E(VDW )=1272.602 E(ELEC)=-29632.384 | | E(HARM)=0.000 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=115.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17227.501 E(kin)=3812.485 temperature=176.004 | | Etotal =-21039.986 grad(E)=21.356 E(BOND)=1758.385 E(ANGL)=1322.993 | | E(DIHE)=4128.701 E(IMPR)=309.130 E(VDW )=1360.366 E(ELEC)=-30052.041 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=122.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17007.486 E(kin)=3853.459 temperature=177.895 | | Etotal =-20860.945 grad(E)=21.454 E(BOND)=1743.593 E(ANGL)=1336.570 | | E(DIHE)=4123.045 E(IMPR)=321.215 E(VDW )=1314.758 E(ELEC)=-29828.125 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=117.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.442 E(kin)=30.898 temperature=1.426 | | Etotal =140.553 grad(E)=0.265 E(BOND)=28.367 E(ANGL)=39.250 | | E(DIHE)=4.077 E(IMPR)=9.567 E(VDW )=36.449 E(ELEC)=124.565 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=10.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17255.972 E(kin)=3765.465 temperature=173.833 | | Etotal =-21021.436 grad(E)=21.274 E(BOND)=1745.019 E(ANGL)=1291.109 | | E(DIHE)=4154.339 E(IMPR)=311.448 E(VDW )=1305.012 E(ELEC)=-29953.713 | | E(HARM)=0.000 E(CDIH)=10.591 E(NCS )=0.000 E(NOE )=114.759 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17271.637 E(kin)=3792.467 temperature=175.080 | | Etotal =-21064.104 grad(E)=21.105 E(BOND)=1715.042 E(ANGL)=1290.768 | | E(DIHE)=4141.470 E(IMPR)=303.665 E(VDW )=1329.435 E(ELEC)=-29977.431 | | E(HARM)=0.000 E(CDIH)=10.775 E(NCS )=0.000 E(NOE )=122.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.043 E(kin)=27.988 temperature=1.292 | | Etotal =25.812 grad(E)=0.158 E(BOND)=21.446 E(ANGL)=23.293 | | E(DIHE)=7.790 E(IMPR)=9.007 E(VDW )=26.699 E(ELEC)=30.409 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=7.369 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17139.561 E(kin)=3822.963 temperature=176.488 | | Etotal =-20962.524 grad(E)=21.279 E(BOND)=1729.317 E(ANGL)=1313.669 | | E(DIHE)=4132.258 E(IMPR)=312.440 E(VDW )=1322.096 E(ELEC)=-29902.778 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=119.769 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.627 E(kin)=42.415 temperature=1.958 | | Etotal =143.280 grad(E)=0.279 E(BOND)=28.915 E(ANGL)=39.573 | | E(DIHE)=11.114 E(IMPR)=12.780 E(VDW )=32.780 E(ELEC)=117.446 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=9.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17338.446 E(kin)=3806.982 temperature=175.750 | | Etotal =-21145.427 grad(E)=20.987 E(BOND)=1696.986 E(ANGL)=1257.821 | | E(DIHE)=4149.676 E(IMPR)=314.332 E(VDW )=1231.061 E(ELEC)=-29939.681 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=132.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17307.988 E(kin)=3802.100 temperature=175.524 | | Etotal =-21110.088 grad(E)=21.042 E(BOND)=1699.402 E(ANGL)=1289.612 | | E(DIHE)=4150.100 E(IMPR)=305.073 E(VDW )=1264.126 E(ELEC)=-29948.144 | | E(HARM)=0.000 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=120.375 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.301 E(kin)=14.346 temperature=0.662 | | Etotal =25.846 grad(E)=0.113 E(BOND)=25.869 E(ANGL)=17.374 | | E(DIHE)=6.495 E(IMPR)=8.626 E(VDW )=29.397 E(ELEC)=31.548 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=4.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17195.703 E(kin)=3816.009 temperature=176.166 | | Etotal =-21011.712 grad(E)=21.200 E(BOND)=1719.346 E(ANGL)=1305.650 | | E(DIHE)=4138.205 E(IMPR)=309.984 E(VDW )=1302.773 E(ELEC)=-29917.900 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=119.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.125 E(kin)=36.941 temperature=1.705 | | Etotal =136.922 grad(E)=0.262 E(BOND)=31.294 E(ANGL)=35.682 | | E(DIHE)=12.929 E(IMPR)=12.073 E(VDW )=41.847 E(ELEC)=99.924 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=8.100 | | 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 1001903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17346.219 E(kin)=3788.313 temperature=174.888 | | Etotal =-21134.532 grad(E)=20.846 E(BOND)=1698.743 E(ANGL)=1293.532 | | E(DIHE)=4128.303 E(IMPR)=313.611 E(VDW )=1295.805 E(ELEC)=-29980.739 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=106.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17356.772 E(kin)=3790.876 temperature=175.006 | | Etotal =-21147.648 grad(E)=20.955 E(BOND)=1699.917 E(ANGL)=1294.061 | | E(DIHE)=4128.753 E(IMPR)=307.203 E(VDW )=1232.188 E(ELEC)=-29944.057 | | E(HARM)=0.000 E(CDIH)=8.628 E(NCS )=0.000 E(NOE )=125.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.031 E(kin)=20.996 temperature=0.969 | | Etotal =23.649 grad(E)=0.158 E(BOND)=19.587 E(ANGL)=21.506 | | E(DIHE)=8.903 E(IMPR)=8.648 E(VDW )=18.685 E(ELEC)=25.555 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=10.741 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17235.971 E(kin)=3809.726 temperature=175.876 | | Etotal =-21045.696 grad(E)=21.139 E(BOND)=1714.488 E(ANGL)=1302.753 | | E(DIHE)=4135.842 E(IMPR)=309.289 E(VDW )=1285.127 E(ELEC)=-29924.439 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=121.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.134 E(kin)=35.385 temperature=1.634 | | Etotal =132.911 grad(E)=0.263 E(BOND)=30.020 E(ANGL)=33.102 | | E(DIHE)=12.725 E(IMPR)=11.378 E(VDW )=48.320 E(ELEC)=88.206 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=9.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.04422 0.02362 0.00907 ang. mom. [amu A/ps] : -24342.38238 58483.72152 132735.02584 kin. ener. [Kcal/mol] : 1.12711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-17811.718 E(kin)=3275.574 temperature=151.217 | | Etotal =-21087.292 grad(E)=21.012 E(BOND)=1683.580 E(ANGL)=1345.069 | | E(DIHE)=4128.303 E(IMPR)=324.477 E(VDW )=1295.805 E(ELEC)=-29980.739 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=106.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18425.912 E(kin)=3274.197 temperature=151.154 | | Etotal =-21700.109 grad(E)=19.610 E(BOND)=1598.658 E(ANGL)=1165.542 | | E(DIHE)=4139.700 E(IMPR)=269.489 E(VDW )=1257.239 E(ELEC)=-30283.683 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=142.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18185.292 E(kin)=3323.621 temperature=153.435 | | Etotal =-21508.913 grad(E)=20.036 E(BOND)=1619.074 E(ANGL)=1201.845 | | E(DIHE)=4134.778 E(IMPR)=283.627 E(VDW )=1249.753 E(ELEC)=-30124.565 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=117.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.754 E(kin)=38.149 temperature=1.761 | | Etotal =165.500 grad(E)=0.323 E(BOND)=30.787 E(ANGL)=43.509 | | E(DIHE)=4.272 E(IMPR)=11.406 E(VDW )=26.649 E(ELEC)=92.268 | | E(HARM)=0.000 E(CDIH)=2.026 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 | ------------------------------------------------------------------------------- NBONDS: found 1004114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18530.474 E(kin)=3264.091 temperature=150.687 | | Etotal =-21794.565 grad(E)=19.519 E(BOND)=1604.209 E(ANGL)=1151.719 | | E(DIHE)=4125.850 E(IMPR)=267.210 E(VDW )=1416.786 E(ELEC)=-30482.888 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=115.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18475.545 E(kin)=3261.617 temperature=150.573 | | Etotal =-21737.162 grad(E)=19.627 E(BOND)=1586.079 E(ANGL)=1169.383 | | E(DIHE)=4136.003 E(IMPR)=274.138 E(VDW )=1352.881 E(ELEC)=-30381.238 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=115.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.909 E(kin)=17.833 temperature=0.823 | | Etotal =36.551 grad(E)=0.141 E(BOND)=25.353 E(ANGL)=20.011 | | E(DIHE)=8.800 E(IMPR)=7.048 E(VDW )=40.586 E(ELEC)=62.373 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=9.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18330.418 E(kin)=3292.619 temperature=152.004 | | Etotal =-21623.038 grad(E)=19.831 E(BOND)=1602.577 E(ANGL)=1185.614 | | E(DIHE)=4135.390 E(IMPR)=278.882 E(VDW )=1301.317 E(ELEC)=-30252.902 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=116.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.810 E(kin)=42.986 temperature=1.984 | | Etotal =165.491 grad(E)=0.323 E(BOND)=32.672 E(ANGL)=37.553 | | E(DIHE)=6.944 E(IMPR)=10.602 E(VDW )=61.948 E(ELEC)=150.573 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=10.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1006502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18573.836 E(kin)=3251.045 temperature=150.085 | | Etotal =-21824.881 grad(E)=19.374 E(BOND)=1589.113 E(ANGL)=1130.864 | | E(DIHE)=4140.687 E(IMPR)=285.807 E(VDW )=1526.050 E(ELEC)=-30623.944 | | E(HARM)=0.000 E(CDIH)=10.445 E(NCS )=0.000 E(NOE )=116.097 | | 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)=-18560.702 E(kin)=3253.972 temperature=150.220 | | Etotal =-21814.674 grad(E)=19.487 E(BOND)=1585.101 E(ANGL)=1149.022 | | E(DIHE)=4127.326 E(IMPR)=270.556 E(VDW )=1469.815 E(ELEC)=-30542.786 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=115.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.795 E(kin)=19.146 temperature=0.884 | | Etotal =21.801 grad(E)=0.096 E(BOND)=25.033 E(ANGL)=20.371 | | E(DIHE)=8.992 E(IMPR)=7.883 E(VDW )=35.964 E(ELEC)=64.107 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18407.179 E(kin)=3279.737 temperature=151.409 | | Etotal =-21686.916 grad(E)=19.717 E(BOND)=1596.752 E(ANGL)=1173.417 | | E(DIHE)=4132.702 E(IMPR)=276.107 E(VDW )=1357.483 E(ELEC)=-30349.530 | | E(HARM)=0.000 E(CDIH)=9.800 E(NCS )=0.000 E(NOE )=116.353 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.200 E(kin)=41.061 temperature=1.896 | | Etotal =163.027 grad(E)=0.314 E(BOND)=31.439 E(ANGL)=37.095 | | E(DIHE)=8.576 E(IMPR)=10.538 E(VDW )=96.430 E(ELEC)=187.507 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=9.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1009745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18609.763 E(kin)=3229.589 temperature=149.094 | | Etotal =-21839.353 grad(E)=19.545 E(BOND)=1586.465 E(ANGL)=1188.895 | | E(DIHE)=4144.839 E(IMPR)=267.028 E(VDW )=1438.113 E(ELEC)=-30589.369 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=116.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18609.624 E(kin)=3253.638 temperature=150.205 | | Etotal =-21863.262 grad(E)=19.397 E(BOND)=1574.778 E(ANGL)=1152.570 | | E(DIHE)=4137.044 E(IMPR)=271.191 E(VDW )=1461.666 E(ELEC)=-30583.422 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=113.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.158 E(kin)=17.210 temperature=0.795 | | Etotal =19.598 grad(E)=0.108 E(BOND)=16.227 E(ANGL)=17.602 | | E(DIHE)=6.552 E(IMPR)=6.158 E(VDW )=24.310 E(ELEC)=21.122 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=9.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18457.791 E(kin)=3273.212 temperature=151.108 | | Etotal =-21731.003 grad(E)=19.637 E(BOND)=1591.258 E(ANGL)=1168.205 | | E(DIHE)=4133.787 E(IMPR)=274.878 E(VDW )=1383.529 E(ELEC)=-30408.003 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=115.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.410 E(kin)=38.292 temperature=1.768 | | Etotal =160.811 grad(E)=0.310 E(BOND)=29.961 E(ANGL)=34.510 | | E(DIHE)=8.333 E(IMPR)=9.864 E(VDW )=95.692 E(ELEC)=191.671 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=9.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.01427 -0.02474 -0.01037 ang. mom. [amu A/ps] :-159735.39986 37681.09547 -97006.14600 kin. ener. [Kcal/mol] : 0.40095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-19073.215 E(kin)=2708.914 temperature=125.057 | | Etotal =-21782.128 grad(E)=19.775 E(BOND)=1586.465 E(ANGL)=1237.949 | | E(DIHE)=4144.839 E(IMPR)=275.198 E(VDW )=1438.113 E(ELEC)=-30589.369 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=116.384 | | 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 1011162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19680.362 E(kin)=2741.484 temperature=126.561 | | Etotal =-22421.846 grad(E)=18.097 E(BOND)=1464.023 E(ANGL)=1022.274 | | E(DIHE)=4136.915 E(IMPR)=254.269 E(VDW )=1425.265 E(ELEC)=-30854.865 | | E(HARM)=0.000 E(CDIH)=14.119 E(NCS )=0.000 E(NOE )=116.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19442.737 E(kin)=2781.851 temperature=128.424 | | Etotal =-22224.588 grad(E)=18.558 E(BOND)=1482.949 E(ANGL)=1083.839 | | E(DIHE)=4139.126 E(IMPR)=256.272 E(VDW )=1370.982 E(ELEC)=-30683.935 | | E(HARM)=0.000 E(CDIH)=9.670 E(NCS )=0.000 E(NOE )=116.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.476 E(kin)=38.905 temperature=1.796 | | Etotal =158.459 grad(E)=0.348 E(BOND)=32.701 E(ANGL)=44.377 | | E(DIHE)=4.325 E(IMPR)=10.009 E(VDW )=38.826 E(ELEC)=97.803 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19750.015 E(kin)=2714.973 temperature=125.337 | | Etotal =-22464.988 grad(E)=18.055 E(BOND)=1474.650 E(ANGL)=1009.515 | | E(DIHE)=4135.634 E(IMPR)=258.556 E(VDW )=1514.546 E(ELEC)=-30985.018 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=114.868 | | 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)=-19720.462 E(kin)=2715.541 temperature=125.363 | | Etotal =-22436.003 grad(E)=18.133 E(BOND)=1453.545 E(ANGL)=1036.749 | | E(DIHE)=4131.828 E(IMPR)=248.072 E(VDW )=1466.934 E(ELEC)=-30903.001 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=120.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.940 E(kin)=18.226 temperature=0.841 | | Etotal =23.440 grad(E)=0.160 E(BOND)=21.665 E(ANGL)=21.194 | | E(DIHE)=5.301 E(IMPR)=6.890 E(VDW )=28.235 E(ELEC)=33.348 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19581.599 E(kin)=2748.696 temperature=126.894 | | Etotal =-22330.295 grad(E)=18.345 E(BOND)=1468.247 E(ANGL)=1060.294 | | E(DIHE)=4135.477 E(IMPR)=252.172 E(VDW )=1418.958 E(ELEC)=-30793.468 | | E(HARM)=0.000 E(CDIH)=9.644 E(NCS )=0.000 E(NOE )=118.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.382 E(kin)=44.968 temperature=2.076 | | Etotal =154.930 grad(E)=0.344 E(BOND)=31.393 E(ANGL)=41.995 | | E(DIHE)=6.059 E(IMPR)=9.520 E(VDW )=58.771 E(ELEC)=131.667 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=5.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1011537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19798.591 E(kin)=2720.677 temperature=125.600 | | Etotal =-22519.268 grad(E)=17.965 E(BOND)=1464.438 E(ANGL)=1019.111 | | E(DIHE)=4132.120 E(IMPR)=240.366 E(VDW )=1509.648 E(ELEC)=-31016.956 | | E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=120.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19774.137 E(kin)=2713.843 temperature=125.285 | | Etotal =-22487.981 grad(E)=18.045 E(BOND)=1449.540 E(ANGL)=1042.596 | | E(DIHE)=4136.573 E(IMPR)=243.939 E(VDW )=1485.397 E(ELEC)=-30970.765 | | E(HARM)=0.000 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=115.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.869 E(kin)=15.718 temperature=0.726 | | Etotal =19.181 grad(E)=0.135 E(BOND)=23.736 E(ANGL)=17.738 | | E(DIHE)=5.608 E(IMPR)=7.030 E(VDW )=12.659 E(ELEC)=24.997 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=3.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19645.779 E(kin)=2737.079 temperature=126.358 | | Etotal =-22382.857 grad(E)=18.245 E(BOND)=1462.011 E(ANGL)=1054.395 | | E(DIHE)=4135.842 E(IMPR)=249.428 E(VDW )=1441.105 E(ELEC)=-30852.567 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=117.547 | | 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)=180.839 E(kin)=41.236 temperature=1.904 | | Etotal =147.141 grad(E)=0.324 E(BOND)=30.374 E(ANGL)=36.745 | | E(DIHE)=5.935 E(IMPR)=9.589 E(VDW )=57.767 E(ELEC)=136.935 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19751.968 E(kin)=2677.202 temperature=123.593 | | Etotal =-22429.170 grad(E)=18.220 E(BOND)=1491.190 E(ANGL)=1070.160 | | E(DIHE)=4140.454 E(IMPR)=254.805 E(VDW )=1512.872 E(ELEC)=-31014.493 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=107.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19796.669 E(kin)=2701.262 temperature=124.704 | | Etotal =-22497.930 grad(E)=17.991 E(BOND)=1448.327 E(ANGL)=1036.924 | | E(DIHE)=4138.286 E(IMPR)=241.528 E(VDW )=1482.324 E(ELEC)=-30964.249 | | E(HARM)=0.000 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=109.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.726 E(kin)=19.340 temperature=0.893 | | Etotal =34.578 grad(E)=0.138 E(BOND)=26.794 E(ANGL)=16.789 | | E(DIHE)=6.870 E(IMPR)=8.790 E(VDW )=12.997 E(ELEC)=35.566 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=3.885 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19683.501 E(kin)=2728.124 temperature=125.944 | | Etotal =-22411.625 grad(E)=18.182 E(BOND)=1458.590 E(ANGL)=1050.027 | | E(DIHE)=4136.453 E(IMPR)=247.453 E(VDW )=1451.409 E(ELEC)=-30880.488 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=115.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.144 E(kin)=40.117 temperature=1.852 | | Etotal =137.911 grad(E)=0.309 E(BOND)=30.108 E(ANGL)=33.769 | | E(DIHE)=6.272 E(IMPR)=9.999 E(VDW )=53.512 E(ELEC)=129.299 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=5.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.02048 -0.00470 -0.00297 ang. mom. [amu A/ps] : -93898.18992 -60774.62882 47772.06493 kin. ener. [Kcal/mol] : 0.19555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-20211.941 E(kin)=2178.703 temperature=100.580 | | Etotal =-22390.644 grad(E)=18.366 E(BOND)=1491.190 E(ANGL)=1108.685 | | E(DIHE)=4140.454 E(IMPR)=254.805 E(VDW )=1512.872 E(ELEC)=-31014.493 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=107.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20861.551 E(kin)=2207.477 temperature=101.908 | | Etotal =-23069.029 grad(E)=16.233 E(BOND)=1356.038 E(ANGL)=887.437 | | E(DIHE)=4150.147 E(IMPR)=212.972 E(VDW )=1597.491 E(ELEC)=-31392.152 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=110.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20617.194 E(kin)=2245.129 temperature=103.647 | | Etotal =-22862.322 grad(E)=16.871 E(BOND)=1356.286 E(ANGL)=954.396 | | E(DIHE)=4147.776 E(IMPR)=223.019 E(VDW )=1502.510 E(ELEC)=-31162.578 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=108.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.704 E(kin)=44.106 temperature=2.036 | | Etotal =163.191 grad(E)=0.437 E(BOND)=39.434 E(ANGL)=38.676 | | E(DIHE)=4.400 E(IMPR)=9.508 E(VDW )=42.388 E(ELEC)=126.047 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=5.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1016533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20949.219 E(kin)=2165.759 temperature=99.983 | | Etotal =-23114.978 grad(E)=16.291 E(BOND)=1376.244 E(ANGL)=889.540 | | E(DIHE)=4141.740 E(IMPR)=214.389 E(VDW )=1634.484 E(ELEC)=-31494.936 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=115.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20919.325 E(kin)=2175.856 temperature=100.449 | | Etotal =-23095.181 grad(E)=16.339 E(BOND)=1324.707 E(ANGL)=915.713 | | E(DIHE)=4144.708 E(IMPR)=211.916 E(VDW )=1625.106 E(ELEC)=-31438.421 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=112.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.371 E(kin)=19.616 temperature=0.906 | | Etotal =28.256 grad(E)=0.168 E(BOND)=32.297 E(ANGL)=16.257 | | E(DIHE)=4.594 E(IMPR)=6.717 E(VDW )=14.498 E(ELEC)=38.211 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=7.518 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20768.259 E(kin)=2210.492 temperature=102.048 | | Etotal =-22978.752 grad(E)=16.605 E(BOND)=1340.496 E(ANGL)=935.054 | | E(DIHE)=4146.242 E(IMPR)=217.468 E(VDW )=1563.808 E(ELEC)=-31300.499 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=110.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.715 E(kin)=48.629 temperature=2.245 | | Etotal =165.138 grad(E)=0.424 E(BOND)=39.349 E(ANGL)=35.414 | | E(DIHE)=4.753 E(IMPR)=9.929 E(VDW )=68.999 E(ELEC)=166.422 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=6.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20947.144 E(kin)=2180.723 temperature=100.673 | | Etotal =-23127.867 grad(E)=16.141 E(BOND)=1342.727 E(ANGL)=905.933 | | E(DIHE)=4130.792 E(IMPR)=211.113 E(VDW )=1629.947 E(ELEC)=-31477.629 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=116.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20952.943 E(kin)=2166.338 temperature=100.009 | | Etotal =-23119.281 grad(E)=16.272 E(BOND)=1322.716 E(ANGL)=906.745 | | E(DIHE)=4126.694 E(IMPR)=214.137 E(VDW )=1638.884 E(ELEC)=-31456.365 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=120.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.648 E(kin)=16.706 temperature=0.771 | | Etotal =18.085 grad(E)=0.098 E(BOND)=29.437 E(ANGL)=10.084 | | E(DIHE)=6.447 E(IMPR)=4.869 E(VDW )=12.586 E(ELEC)=33.660 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=3.670 | | 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)=-20829.820 E(kin)=2195.774 temperature=101.368 | | Etotal =-23025.595 grad(E)=16.494 E(BOND)=1334.570 E(ANGL)=925.618 | | E(DIHE)=4139.726 E(IMPR)=216.357 E(VDW )=1588.833 E(ELEC)=-31352.454 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=113.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.270 E(kin)=45.856 temperature=2.117 | | Etotal =150.592 grad(E)=0.385 E(BOND)=37.301 E(ANGL)=32.374 | | E(DIHE)=10.669 E(IMPR)=8.723 E(VDW )=66.927 E(ELEC)=155.694 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=7.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20957.882 E(kin)=2160.429 temperature=99.736 | | Etotal =-23118.311 grad(E)=16.169 E(BOND)=1330.896 E(ANGL)=927.664 | | E(DIHE)=4135.293 E(IMPR)=219.117 E(VDW )=1661.820 E(ELEC)=-31521.035 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=118.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20953.704 E(kin)=2166.987 temperature=100.039 | | Etotal =-23120.691 grad(E)=16.275 E(BOND)=1322.658 E(ANGL)=923.108 | | E(DIHE)=4129.605 E(IMPR)=212.384 E(VDW )=1623.362 E(ELEC)=-31453.409 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=113.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.713 E(kin)=11.317 temperature=0.522 | | Etotal =11.997 grad(E)=0.101 E(BOND)=27.795 E(ANGL)=11.341 | | E(DIHE)=4.585 E(IMPR)=8.611 E(VDW )=22.172 E(ELEC)=38.797 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=5.675 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20860.791 E(kin)=2188.578 temperature=101.036 | | Etotal =-23049.369 grad(E)=16.439 E(BOND)=1331.592 E(ANGL)=924.990 | | E(DIHE)=4137.196 E(IMPR)=215.364 E(VDW )=1597.466 E(ELEC)=-31377.693 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=113.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.491 E(kin)=42.006 temperature=1.939 | | Etotal =136.895 grad(E)=0.350 E(BOND)=35.542 E(ANGL)=28.625 | | E(DIHE)=10.480 E(IMPR)=8.864 E(VDW )=60.876 E(ELEC)=143.065 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=7.144 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : 0.00980 0.00436 -0.00970 ang. mom. [amu A/ps] : -15758.17939 -77152.76678 58404.54675 kin. ener. [Kcal/mol] : 0.09082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-21506.254 E(kin)=1612.058 temperature=74.421 | | Etotal =-23118.311 grad(E)=16.169 E(BOND)=1330.896 E(ANGL)=927.664 | | E(DIHE)=4135.293 E(IMPR)=219.117 E(VDW )=1661.820 E(ELEC)=-31521.035 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=118.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22075.258 E(kin)=1655.017 temperature=76.404 | | Etotal =-23730.275 grad(E)=14.112 E(BOND)=1206.205 E(ANGL)=779.684 | | E(DIHE)=4121.863 E(IMPR)=185.214 E(VDW )=1696.108 E(ELEC)=-31841.414 | | E(HARM)=0.000 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=114.584 | | 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)=-21866.439 E(kin)=1694.448 temperature=78.224 | | Etotal =-23560.887 grad(E)=14.550 E(BOND)=1212.732 E(ANGL)=821.907 | | E(DIHE)=4126.064 E(IMPR)=188.223 E(VDW )=1648.294 E(ELEC)=-31677.755 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=112.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.783 E(kin)=41.664 temperature=1.923 | | Etotal =142.561 grad(E)=0.475 E(BOND)=30.501 E(ANGL)=30.551 | | E(DIHE)=5.097 E(IMPR)=12.642 E(VDW )=23.673 E(ELEC)=102.811 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=4.336 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1020537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22101.726 E(kin)=1634.895 temperature=75.475 | | Etotal =-23736.622 grad(E)=13.862 E(BOND)=1221.124 E(ANGL)=746.400 | | E(DIHE)=4117.958 E(IMPR)=176.615 E(VDW )=1700.968 E(ELEC)=-31813.669 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=107.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22115.379 E(kin)=1626.662 temperature=75.095 | | Etotal =-23742.042 grad(E)=14.054 E(BOND)=1186.061 E(ANGL)=778.266 | | E(DIHE)=4113.010 E(IMPR)=180.537 E(VDW )=1688.271 E(ELEC)=-31806.761 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=112.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.107 E(kin)=19.327 temperature=0.892 | | Etotal =20.335 grad(E)=0.206 E(BOND)=26.600 E(ANGL)=14.556 | | E(DIHE)=2.480 E(IMPR)=4.019 E(VDW )=14.119 E(ELEC)=24.558 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=1.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21990.909 E(kin)=1660.555 temperature=76.660 | | Etotal =-23651.465 grad(E)=14.302 E(BOND)=1199.397 E(ANGL)=800.086 | | E(DIHE)=4119.537 E(IMPR)=184.380 E(VDW )=1668.283 E(ELEC)=-31742.258 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=112.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.659 E(kin)=46.941 temperature=2.167 | | Etotal =136.282 grad(E)=0.442 E(BOND)=31.572 E(ANGL)=32.384 | | E(DIHE)=7.659 E(IMPR)=10.137 E(VDW )=27.918 E(ELEC)=98.728 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=3.345 | | 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 1020764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22137.263 E(kin)=1640.022 temperature=75.712 | | Etotal =-23777.284 grad(E)=13.876 E(BOND)=1218.868 E(ANGL)=748.462 | | E(DIHE)=4124.608 E(IMPR)=177.876 E(VDW )=1637.182 E(ELEC)=-31805.501 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=114.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22119.832 E(kin)=1629.453 temperature=75.224 | | Etotal =-23749.285 grad(E)=14.048 E(BOND)=1186.413 E(ANGL)=785.944 | | E(DIHE)=4119.343 E(IMPR)=177.665 E(VDW )=1657.370 E(ELEC)=-31789.244 | | E(HARM)=0.000 E(CDIH)=7.203 E(NCS )=0.000 E(NOE )=106.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.960 E(kin)=12.639 temperature=0.584 | | Etotal =15.731 grad(E)=0.177 E(BOND)=26.916 E(ANGL)=13.321 | | E(DIHE)=6.351 E(IMPR)=4.610 E(VDW )=19.450 E(ELEC)=25.202 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=4.050 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-22033.883 E(kin)=1650.188 temperature=76.181 | | Etotal =-23684.071 grad(E)=14.217 E(BOND)=1195.069 E(ANGL)=795.372 | | E(DIHE)=4119.473 E(IMPR)=182.142 E(VDW )=1664.645 E(ELEC)=-31757.920 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=110.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.125 E(kin)=41.679 temperature=1.924 | | Etotal =120.792 grad(E)=0.394 E(BOND)=30.716 E(ANGL)=28.333 | | E(DIHE)=7.250 E(IMPR)=9.253 E(VDW )=25.926 E(ELEC)=84.856 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1021148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22113.639 E(kin)=1621.451 temperature=74.854 | | Etotal =-23735.090 grad(E)=14.093 E(BOND)=1207.778 E(ANGL)=822.559 | | E(DIHE)=4118.888 E(IMPR)=183.784 E(VDW )=1593.815 E(ELEC)=-31781.085 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=110.662 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22131.644 E(kin)=1621.513 temperature=74.857 | | Etotal =-23753.157 grad(E)=14.033 E(BOND)=1178.085 E(ANGL)=777.561 | | E(DIHE)=4128.475 E(IMPR)=181.769 E(VDW )=1596.088 E(ELEC)=-31730.624 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=108.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.485 E(kin)=10.526 temperature=0.486 | | Etotal =15.668 grad(E)=0.170 E(BOND)=23.137 E(ANGL)=15.931 | | E(DIHE)=3.234 E(IMPR)=3.948 E(VDW )=20.951 E(ELEC)=34.191 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=7.458 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-22058.324 E(kin)=1643.019 temperature=75.850 | | Etotal =-23701.343 grad(E)=14.171 E(BOND)=1190.823 E(ANGL)=790.920 | | E(DIHE)=4121.723 E(IMPR)=182.049 E(VDW )=1647.506 E(ELEC)=-31751.096 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=109.893 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.933 E(kin)=38.532 temperature=1.779 | | Etotal =109.084 grad(E)=0.361 E(BOND)=29.925 E(ANGL)=26.926 | | E(DIHE)=7.565 E(IMPR)=8.254 E(VDW )=38.667 E(ELEC)=76.370 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.00830 0.01609 -0.00236 ang. mom. [amu A/ps] :-205597.96146 -2745.30072 -1436.06236 kin. ener. [Kcal/mol] : 0.14475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-22665.388 E(kin)=1069.702 temperature=49.383 | | Etotal =-23735.090 grad(E)=14.093 E(BOND)=1207.778 E(ANGL)=822.559 | | E(DIHE)=4118.888 E(IMPR)=183.784 E(VDW )=1593.815 E(ELEC)=-31781.085 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=110.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1023144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23239.575 E(kin)=1111.910 temperature=51.331 | | Etotal =-24351.486 grad(E)=11.517 E(BOND)=1085.979 E(ANGL)=665.148 | | E(DIHE)=4112.102 E(IMPR)=145.465 E(VDW )=1690.047 E(ELEC)=-32162.049 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=105.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23030.909 E(kin)=1153.268 temperature=53.241 | | Etotal =-24184.178 grad(E)=12.070 E(BOND)=1070.266 E(ANGL)=688.940 | | E(DIHE)=4118.664 E(IMPR)=153.700 E(VDW )=1611.988 E(ELEC)=-31939.386 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=105.388 | | 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)=177.313 E(kin)=41.295 temperature=1.906 | | Etotal =145.998 grad(E)=0.517 E(BOND)=36.487 E(ANGL)=32.479 | | E(DIHE)=3.559 E(IMPR)=7.692 E(VDW )=46.696 E(ELEC)=126.958 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=3.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23321.639 E(kin)=1095.236 temperature=50.562 | | Etotal =-24416.876 grad(E)=11.229 E(BOND)=1081.360 E(ANGL)=623.356 | | E(DIHE)=4112.149 E(IMPR)=149.482 E(VDW )=1778.667 E(ELEC)=-32270.816 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=102.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23288.219 E(kin)=1092.510 temperature=50.436 | | Etotal =-24380.729 grad(E)=11.437 E(BOND)=1051.324 E(ANGL)=655.111 | | E(DIHE)=4114.578 E(IMPR)=144.258 E(VDW )=1750.127 E(ELEC)=-32206.277 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=103.872 | | 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)=18.834 E(kin)=15.173 temperature=0.700 | | Etotal =21.521 grad(E)=0.172 E(BOND)=30.659 E(ANGL)=12.631 | | E(DIHE)=2.480 E(IMPR)=4.574 E(VDW )=29.932 E(ELEC)=46.334 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23159.564 E(kin)=1122.889 temperature=51.838 | | Etotal =-24282.453 grad(E)=11.754 E(BOND)=1060.795 E(ANGL)=672.025 | | E(DIHE)=4116.621 E(IMPR)=148.979 E(VDW )=1681.058 E(ELEC)=-32072.831 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=104.630 | | 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 100 steps ----------------------- | E(kin)+E(total)=180.137 E(kin)=43.482 temperature=2.007 | | Etotal =143.343 grad(E)=0.499 E(BOND)=35.005 E(ANGL)=29.888 | | E(DIHE)=3.686 E(IMPR)=7.895 E(VDW )=79.428 E(ELEC)=164.135 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=3.036 | | 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 1025827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23321.528 E(kin)=1091.763 temperature=50.401 | | Etotal =-24413.290 grad(E)=11.325 E(BOND)=1061.526 E(ANGL)=635.038 | | E(DIHE)=4116.427 E(IMPR)=149.114 E(VDW )=1748.097 E(ELEC)=-32236.708 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=104.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23327.233 E(kin)=1083.124 temperature=50.003 | | Etotal =-24410.357 grad(E)=11.328 E(BOND)=1046.753 E(ANGL)=643.723 | | E(DIHE)=4113.115 E(IMPR)=142.662 E(VDW )=1767.308 E(ELEC)=-32235.806 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=105.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.482 E(kin)=11.101 temperature=0.512 | | Etotal =11.359 grad(E)=0.123 E(BOND)=25.755 E(ANGL)=10.559 | | E(DIHE)=1.985 E(IMPR)=3.844 E(VDW )=13.108 E(ELEC)=28.053 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=2.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23215.454 E(kin)=1109.634 temperature=51.226 | | Etotal =-24325.088 grad(E)=11.612 E(BOND)=1056.114 E(ANGL)=662.591 | | E(DIHE)=4115.452 E(IMPR)=146.873 E(VDW )=1709.808 E(ELEC)=-32127.156 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=105.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.994 E(kin)=40.656 temperature=1.877 | | Etotal =131.820 grad(E)=0.459 E(BOND)=32.891 E(ANGL)=28.473 | | E(DIHE)=3.619 E(IMPR)=7.440 E(VDW )=76.917 E(ELEC)=155.322 | | E(HARM)=0.000 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23296.723 E(kin)=1049.252 temperature=48.439 | | Etotal =-24345.976 grad(E)=11.735 E(BOND)=1080.316 E(ANGL)=677.334 | | E(DIHE)=4108.296 E(IMPR)=153.630 E(VDW )=1726.651 E(ELEC)=-32210.839 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=111.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23316.003 E(kin)=1079.429 temperature=49.832 | | Etotal =-24395.431 grad(E)=11.349 E(BOND)=1047.017 E(ANGL)=655.553 | | E(DIHE)=4110.776 E(IMPR)=146.645 E(VDW )=1735.097 E(ELEC)=-32201.549 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=104.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.871 E(kin)=10.650 temperature=0.492 | | Etotal =14.605 grad(E)=0.156 E(BOND)=24.716 E(ANGL)=14.576 | | E(DIHE)=3.536 E(IMPR)=5.115 E(VDW )=10.660 E(ELEC)=26.166 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=2.899 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-23240.591 E(kin)=1102.083 temperature=50.878 | | Etotal =-24342.674 grad(E)=11.546 E(BOND)=1053.840 E(ANGL)=660.831 | | E(DIHE)=4114.283 E(IMPR)=146.816 E(VDW )=1716.130 E(ELEC)=-32145.754 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=104.977 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.072 E(kin)=37.936 temperature=1.751 | | Etotal =118.379 grad(E)=0.421 E(BOND)=31.299 E(ANGL)=25.893 | | E(DIHE)=4.129 E(IMPR)=6.933 E(VDW )=67.717 E(ELEC)=138.934 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=2.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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 7267 SELRPN: 1477 atoms have been selected out of 7267 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 7267 SELRPN: 1477 atoms have been selected out of 7267 SELRPN: 1477 atoms have been selected out of 7267 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 SELRPN: 7267 atoms have been selected out of 7267 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 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 SELRPN: 8 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 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 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 SELRPN: 26 atoms have been selected out of 7267 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 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 SELRPN: 2 atoms have been selected out of 7267 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 170 atoms have been selected out of 7267 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 SELRPN: 188 atoms have been selected out of 7267 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7267 atoms have been selected out of 7267 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= 21801 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 velocity [A/ps] : -0.00763 0.01001 0.00149 ang. mom. [amu A/ps] : 11156.08711 35219.28776 16932.43813 kin. ener. [Kcal/mol] : 0.06979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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)=-23798.103 E(kin)=547.873 temperature=25.293 | | Etotal =-24345.976 grad(E)=11.735 E(BOND)=1080.316 E(ANGL)=677.334 | | E(DIHE)=4108.296 E(IMPR)=153.630 E(VDW )=1726.651 E(ELEC)=-32210.839 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=111.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1029483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24403.491 E(kin)=566.617 temperature=26.158 | | Etotal =-24970.107 grad(E)=8.108 E(BOND)=935.846 E(ANGL)=519.378 | | E(DIHE)=4106.363 E(IMPR)=118.419 E(VDW )=1760.766 E(ELEC)=-32517.023 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=100.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24191.403 E(kin)=615.020 temperature=28.392 | | Etotal =-24806.423 grad(E)=8.852 E(BOND)=941.432 E(ANGL)=555.974 | | E(DIHE)=4104.221 E(IMPR)=123.541 E(VDW )=1724.048 E(ELEC)=-32362.931 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=101.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.413 E(kin)=43.495 temperature=2.008 | | Etotal =145.736 grad(E)=0.723 E(BOND)=33.176 E(ANGL)=32.766 | | E(DIHE)=2.935 E(IMPR)=7.931 E(VDW )=17.642 E(ELEC)=99.009 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=2.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24465.204 E(kin)=543.891 temperature=25.109 | | Etotal =-25009.095 grad(E)=7.778 E(BOND)=944.288 E(ANGL)=509.064 | | E(DIHE)=4102.371 E(IMPR)=116.492 E(VDW )=1854.310 E(ELEC)=-32634.029 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=93.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24439.934 E(kin)=548.387 temperature=25.316 | | Etotal =-24988.321 grad(E)=8.008 E(BOND)=915.589 E(ANGL)=518.255 | | E(DIHE)=4105.636 E(IMPR)=112.998 E(VDW )=1825.097 E(ELEC)=-32570.854 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=99.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.844 E(kin)=10.017 temperature=0.462 | | Etotal =17.154 grad(E)=0.219 E(BOND)=23.802 E(ANGL)=8.480 | | E(DIHE)=1.828 E(IMPR)=3.156 E(VDW )=25.985 E(ELEC)=40.906 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=2.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24315.668 E(kin)=581.703 temperature=26.854 | | Etotal =-24897.372 grad(E)=8.430 E(BOND)=928.510 E(ANGL)=537.114 | | E(DIHE)=4104.929 E(IMPR)=118.270 E(VDW )=1774.573 E(ELEC)=-32466.892 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=100.519 | | 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)=179.456 E(kin)=45.892 temperature=2.119 | | Etotal =137.980 grad(E)=0.681 E(BOND)=31.632 E(ANGL)=30.471 | | E(DIHE)=2.545 E(IMPR)=8.014 E(VDW )=55.190 E(ELEC)=128.631 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=2.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24462.304 E(kin)=546.994 temperature=25.252 | | Etotal =-25009.298 grad(E)=7.809 E(BOND)=932.149 E(ANGL)=531.726 | | E(DIHE)=4101.823 E(IMPR)=112.814 E(VDW )=1842.118 E(ELEC)=-32635.261 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=100.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24466.095 E(kin)=541.284 temperature=24.988 | | Etotal =-25007.379 grad(E)=7.923 E(BOND)=915.161 E(ANGL)=525.670 | | E(DIHE)=4102.127 E(IMPR)=113.203 E(VDW )=1859.775 E(ELEC)=-32626.240 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=98.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.990 E(kin)=6.265 temperature=0.289 | | Etotal =6.818 grad(E)=0.116 E(BOND)=22.862 E(ANGL)=5.510 | | E(DIHE)=1.971 E(IMPR)=2.292 E(VDW )=8.395 E(ELEC)=21.758 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24365.811 E(kin)=568.230 temperature=26.232 | | Etotal =-24934.041 grad(E)=8.261 E(BOND)=924.061 E(ANGL)=533.299 | | E(DIHE)=4103.995 E(IMPR)=116.581 E(VDW )=1802.973 E(ELEC)=-32520.008 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=99.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.792 E(kin)=42.192 temperature=1.948 | | Etotal =124.085 grad(E)=0.609 E(BOND)=29.679 E(ANGL)=25.655 | | E(DIHE)=2.713 E(IMPR)=7.090 E(VDW )=60.558 E(ELEC)=129.735 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24430.173 E(kin)=526.345 temperature=24.299 | | Etotal =-24956.518 grad(E)=8.272 E(BOND)=943.309 E(ANGL)=552.112 | | E(DIHE)=4098.663 E(IMPR)=120.939 E(VDW )=1749.645 E(ELEC)=-32526.414 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=100.549 | | 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)=-24451.427 E(kin)=537.405 temperature=24.809 | | Etotal =-24988.832 grad(E)=7.977 E(BOND)=913.092 E(ANGL)=528.984 | | E(DIHE)=4102.939 E(IMPR)=115.357 E(VDW )=1786.135 E(ELEC)=-32540.761 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=100.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.540 E(kin)=5.154 temperature=0.238 | | Etotal =12.668 grad(E)=0.092 E(BOND)=22.463 E(ANGL)=8.678 | | E(DIHE)=1.603 E(IMPR)=2.783 E(VDW )=31.387 E(ELEC)=42.898 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=3.129 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24387.215 E(kin)=560.524 temperature=25.877 | | Etotal =-24947.739 grad(E)=8.190 E(BOND)=921.318 E(ANGL)=532.221 | | E(DIHE)=4103.731 E(IMPR)=116.275 E(VDW )=1798.764 E(ELEC)=-32525.196 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=99.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.853 E(kin)=38.986 temperature=1.800 | | Etotal =110.230 grad(E)=0.543 E(BOND)=28.449 E(ANGL)=22.715 | | E(DIHE)=2.524 E(IMPR)=6.318 E(VDW )=55.226 E(ELEC)=114.735 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=2.721 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84030 3.62449 -11.98830 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= 21801 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24956.518 grad(E)=8.272 E(BOND)=943.309 E(ANGL)=552.112 | | E(DIHE)=4098.663 E(IMPR)=120.939 E(VDW )=1749.645 E(ELEC)=-32526.414 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=100.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24964.691 grad(E)=8.074 E(BOND)=939.253 E(ANGL)=548.704 | | E(DIHE)=4098.647 E(IMPR)=120.065 E(VDW )=1749.557 E(ELEC)=-32526.109 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=100.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25029.310 grad(E)=6.390 E(BOND)=906.272 E(ANGL)=521.780 | | E(DIHE)=4098.539 E(IMPR)=113.720 E(VDW )=1748.827 E(ELEC)=-32523.362 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=100.445 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25128.833 grad(E)=4.760 E(BOND)=840.600 E(ANGL)=480.724 | | E(DIHE)=4098.681 E(IMPR)=113.115 E(VDW )=1747.105 E(ELEC)=-32513.684 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=100.155 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25157.146 grad(E)=6.769 E(BOND)=808.280 E(ANGL)=468.579 | | E(DIHE)=4098.560 E(IMPR)=125.543 E(VDW )=1745.831 E(ELEC)=-32508.756 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=100.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25166.774 grad(E)=4.212 E(BOND)=816.069 E(ANGL)=471.540 | | E(DIHE)=4098.545 E(IMPR)=106.573 E(VDW )=1746.186 E(ELEC)=-32510.408 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=100.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25207.148 grad(E)=2.545 E(BOND)=796.354 E(ANGL)=459.170 | | E(DIHE)=4098.640 E(IMPR)=99.205 E(VDW )=1745.073 E(ELEC)=-32510.411 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=100.141 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25213.117 grad(E)=3.192 E(BOND)=792.354 E(ANGL)=455.428 | | E(DIHE)=4098.796 E(IMPR)=101.161 E(VDW )=1744.606 E(ELEC)=-32510.418 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=100.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25222.037 grad(E)=4.874 E(BOND)=785.414 E(ANGL)=450.563 | | E(DIHE)=4099.295 E(IMPR)=108.417 E(VDW )=1742.573 E(ELEC)=-32512.936 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=100.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25229.103 grad(E)=2.637 E(BOND)=786.854 E(ANGL)=451.602 | | E(DIHE)=4099.056 E(IMPR)=97.242 E(VDW )=1743.329 E(ELEC)=-32511.929 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=100.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25245.398 grad(E)=1.979 E(BOND)=780.180 E(ANGL)=447.658 | | E(DIHE)=4099.308 E(IMPR)=94.076 E(VDW )=1742.091 E(ELEC)=-32513.158 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=99.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25250.649 grad(E)=2.944 E(BOND)=776.523 E(ANGL)=445.567 | | E(DIHE)=4099.652 E(IMPR)=96.682 E(VDW )=1741.014 E(ELEC)=-32514.354 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=99.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25269.301 grad(E)=3.188 E(BOND)=770.859 E(ANGL)=439.899 | | E(DIHE)=4099.890 E(IMPR)=95.448 E(VDW )=1738.952 E(ELEC)=-32518.360 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=99.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25269.644 grad(E)=2.789 E(BOND)=771.010 E(ANGL)=440.220 | | E(DIHE)=4099.848 E(IMPR)=93.981 E(VDW )=1739.157 E(ELEC)=-32517.890 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=99.829 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25285.899 grad(E)=2.370 E(BOND)=768.762 E(ANGL)=435.405 | | E(DIHE)=4099.988 E(IMPR)=93.039 E(VDW )=1737.399 E(ELEC)=-32524.511 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=99.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25285.933 grad(E)=2.262 E(BOND)=768.710 E(ANGL)=435.513 | | E(DIHE)=4099.975 E(IMPR)=92.614 E(VDW )=1737.464 E(ELEC)=-32524.221 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=99.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25301.949 grad(E)=1.640 E(BOND)=769.096 E(ANGL)=431.227 | | E(DIHE)=4099.922 E(IMPR)=90.002 E(VDW )=1736.044 E(ELEC)=-32532.288 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=99.807 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25307.103 grad(E)=2.370 E(BOND)=772.997 E(ANGL)=429.169 | | E(DIHE)=4100.006 E(IMPR)=91.679 E(VDW )=1734.959 E(ELEC)=-32540.101 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=99.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25325.195 grad(E)=3.080 E(BOND)=779.809 E(ANGL)=423.729 | | E(DIHE)=4100.296 E(IMPR)=95.305 E(VDW )=1733.840 E(ELEC)=-32562.253 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=99.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25325.586 grad(E)=2.672 E(BOND)=778.339 E(ANGL)=423.931 | | E(DIHE)=4100.242 E(IMPR)=93.390 E(VDW )=1733.905 E(ELEC)=-32559.449 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=99.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-25339.608 grad(E)=2.765 E(BOND)=786.027 E(ANGL)=421.752 | | E(DIHE)=4099.779 E(IMPR)=93.363 E(VDW )=1733.583 E(ELEC)=-32577.986 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=99.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25340.474 grad(E)=2.167 E(BOND)=783.700 E(ANGL)=421.698 | | E(DIHE)=4099.845 E(IMPR)=91.240 E(VDW )=1733.552 E(ELEC)=-32574.394 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=99.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25353.022 grad(E)=1.555 E(BOND)=785.079 E(ANGL)=419.111 | | E(DIHE)=4099.495 E(IMPR)=89.593 E(VDW )=1733.102 E(ELEC)=-32582.883 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=99.418 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-25354.101 grad(E)=1.990 E(BOND)=786.839 E(ANGL)=418.693 | | E(DIHE)=4099.383 E(IMPR)=90.767 E(VDW )=1733.037 E(ELEC)=-32586.197 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=99.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-25359.061 grad(E)=2.953 E(BOND)=789.902 E(ANGL)=417.158 | | E(DIHE)=4099.438 E(IMPR)=93.375 E(VDW )=1732.756 E(ELEC)=-32594.655 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=98.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25361.429 grad(E)=1.739 E(BOND)=788.042 E(ANGL)=417.284 | | E(DIHE)=4099.404 E(IMPR)=89.559 E(VDW )=1732.784 E(ELEC)=-32591.596 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=99.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25369.561 grad(E)=1.273 E(BOND)=786.841 E(ANGL)=415.761 | | E(DIHE)=4099.361 E(IMPR)=87.955 E(VDW )=1732.503 E(ELEC)=-32594.803 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=98.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25371.664 grad(E)=1.829 E(BOND)=787.039 E(ANGL)=415.253 | | E(DIHE)=4099.367 E(IMPR)=89.069 E(VDW )=1732.403 E(ELEC)=-32597.450 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=98.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-25382.447 grad(E)=2.022 E(BOND)=784.085 E(ANGL)=414.883 | | E(DIHE)=4098.710 E(IMPR)=89.523 E(VDW )=1732.436 E(ELEC)=-32604.314 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=97.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25382.479 grad(E)=2.134 E(BOND)=784.050 E(ANGL)=414.963 | | E(DIHE)=4098.678 E(IMPR)=89.866 E(VDW )=1732.458 E(ELEC)=-32604.703 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=97.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25388.694 grad(E)=2.692 E(BOND)=781.788 E(ANGL)=415.965 | | E(DIHE)=4098.365 E(IMPR)=92.027 E(VDW )=1733.172 E(ELEC)=-32611.644 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=97.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-25390.067 grad(E)=1.778 E(BOND)=781.905 E(ANGL)=415.330 | | E(DIHE)=4098.446 E(IMPR)=89.168 E(VDW )=1732.877 E(ELEC)=-32609.579 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=97.290 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25397.000 grad(E)=1.158 E(BOND)=779.680 E(ANGL)=414.711 | | E(DIHE)=4098.393 E(IMPR)=87.888 E(VDW )=1733.366 E(ELEC)=-32612.403 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=96.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25397.777 grad(E)=1.481 E(BOND)=779.325 E(ANGL)=414.803 | | E(DIHE)=4098.389 E(IMPR)=88.565 E(VDW )=1733.661 E(ELEC)=-32613.710 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=96.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-25403.117 grad(E)=1.451 E(BOND)=777.380 E(ANGL)=414.112 | | E(DIHE)=4097.901 E(IMPR)=88.595 E(VDW )=1734.581 E(ELEC)=-32616.533 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=96.530 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25403.117 grad(E)=1.449 E(BOND)=777.382 E(ANGL)=414.112 | | E(DIHE)=4097.902 E(IMPR)=88.588 E(VDW )=1734.579 E(ELEC)=-32616.528 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=96.530 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25409.620 grad(E)=1.183 E(BOND)=775.491 E(ANGL)=413.442 | | E(DIHE)=4097.303 E(IMPR)=88.058 E(VDW )=1735.737 E(ELEC)=-32620.296 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=96.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-25410.145 grad(E)=1.533 E(BOND)=775.233 E(ANGL)=413.499 | | E(DIHE)=4097.096 E(IMPR)=88.916 E(VDW )=1736.225 E(ELEC)=-32621.705 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=96.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-25418.354 grad(E)=1.412 E(BOND)=774.884 E(ANGL)=413.646 | | E(DIHE)=4096.533 E(IMPR)=88.432 E(VDW )=1738.582 E(ELEC)=-32630.706 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=95.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25418.592 grad(E)=1.668 E(BOND)=775.171 E(ANGL)=413.948 | | E(DIHE)=4096.434 E(IMPR)=89.033 E(VDW )=1739.108 E(ELEC)=-32632.517 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=95.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-25422.107 grad(E)=2.583 E(BOND)=777.500 E(ANGL)=415.750 | | E(DIHE)=4096.229 E(IMPR)=92.018 E(VDW )=1742.838 E(ELEC)=-32646.386 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=95.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25423.926 grad(E)=1.510 E(BOND)=776.179 E(ANGL)=414.774 | | E(DIHE)=4096.289 E(IMPR)=88.699 E(VDW )=1741.390 E(ELEC)=-32641.286 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=95.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25430.006 grad(E)=1.034 E(BOND)=777.079 E(ANGL)=414.878 | | E(DIHE)=4096.062 E(IMPR)=87.674 E(VDW )=1743.539 E(ELEC)=-32649.115 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=95.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-25431.103 grad(E)=1.392 E(BOND)=778.561 E(ANGL)=415.460 | | E(DIHE)=4095.943 E(IMPR)=88.225 E(VDW )=1745.013 E(ELEC)=-32654.123 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=95.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25435.404 grad(E)=1.891 E(BOND)=780.212 E(ANGL)=415.228 | | E(DIHE)=4095.338 E(IMPR)=89.472 E(VDW )=1748.807 E(ELEC)=-32664.078 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=95.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-25435.813 grad(E)=1.427 E(BOND)=779.592 E(ANGL)=415.118 | | E(DIHE)=4095.468 E(IMPR)=88.266 E(VDW )=1747.912 E(ELEC)=-32661.819 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=95.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25441.175 grad(E)=1.180 E(BOND)=780.537 E(ANGL)=414.147 | | E(DIHE)=4095.361 E(IMPR)=87.569 E(VDW )=1751.131 E(ELEC)=-32669.422 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=95.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25441.280 grad(E)=1.350 E(BOND)=780.906 E(ANGL)=414.119 | | E(DIHE)=4095.349 E(IMPR)=87.827 E(VDW )=1751.671 E(ELEC)=-32670.641 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=95.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25444.576 grad(E)=1.892 E(BOND)=782.384 E(ANGL)=413.001 | | E(DIHE)=4095.704 E(IMPR)=88.806 E(VDW )=1755.183 E(ELEC)=-32678.995 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=94.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-25444.975 grad(E)=1.384 E(BOND)=781.817 E(ANGL)=413.157 | | E(DIHE)=4095.609 E(IMPR)=87.716 E(VDW )=1754.290 E(ELEC)=-32676.933 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=95.006 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-25449.209 grad(E)=1.013 E(BOND)=782.716 E(ANGL)=412.587 | | E(DIHE)=4095.811 E(IMPR)=86.957 E(VDW )=1756.972 E(ELEC)=-32683.590 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=94.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25449.301 grad(E)=1.161 E(BOND)=783.021 E(ANGL)=412.595 | | E(DIHE)=4095.851 E(IMPR)=87.167 E(VDW )=1757.447 E(ELEC)=-32684.727 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=94.939 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25453.580 grad(E)=0.862 E(BOND)=782.478 E(ANGL)=412.118 | | E(DIHE)=4095.558 E(IMPR)=86.751 E(VDW )=1759.530 E(ELEC)=-32689.404 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=94.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-25454.405 grad(E)=1.211 E(BOND)=782.655 E(ANGL)=412.162 | | E(DIHE)=4095.396 E(IMPR)=87.489 E(VDW )=1760.996 E(ELEC)=-32692.538 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=94.991 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-25458.990 grad(E)=1.352 E(BOND)=780.717 E(ANGL)=411.016 | | E(DIHE)=4095.364 E(IMPR)=87.447 E(VDW )=1764.631 E(ELEC)=-32697.624 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=95.035 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25459.038 grad(E)=1.222 E(BOND)=780.770 E(ANGL)=411.042 | | E(DIHE)=4095.363 E(IMPR)=87.212 E(VDW )=1764.282 E(ELEC)=-32697.157 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=95.029 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-25461.758 grad(E)=1.567 E(BOND)=778.901 E(ANGL)=410.424 | | E(DIHE)=4095.453 E(IMPR)=87.556 E(VDW )=1767.515 E(ELEC)=-32700.984 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=95.037 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-25462.317 grad(E)=1.051 E(BOND)=779.173 E(ANGL)=410.431 | | E(DIHE)=4095.417 E(IMPR)=86.601 E(VDW )=1766.540 E(ELEC)=-32699.870 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=95.031 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25465.232 grad(E)=0.882 E(BOND)=778.080 E(ANGL)=410.511 | | E(DIHE)=4095.184 E(IMPR)=85.865 E(VDW )=1768.159 E(ELEC)=-32702.363 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=95.026 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25465.357 grad(E)=1.074 E(BOND)=777.964 E(ANGL)=410.635 | | E(DIHE)=4095.128 E(IMPR)=85.998 E(VDW )=1768.586 E(ELEC)=-32702.998 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=95.026 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-25467.403 grad(E)=1.383 E(BOND)=777.806 E(ANGL)=411.397 | | E(DIHE)=4094.735 E(IMPR)=86.035 E(VDW )=1770.821 E(ELEC)=-32707.505 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=95.031 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25467.648 grad(E)=1.008 E(BOND)=777.717 E(ANGL)=411.128 | | E(DIHE)=4094.829 E(IMPR)=85.505 E(VDW )=1770.257 E(ELEC)=-32706.395 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=95.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25470.424 grad(E)=0.759 E(BOND)=777.704 E(ANGL)=411.185 | | E(DIHE)=4094.763 E(IMPR)=85.113 E(VDW )=1771.757 E(ELEC)=-32710.295 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=95.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-25470.877 grad(E)=1.052 E(BOND)=778.036 E(ANGL)=411.449 | | E(DIHE)=4094.734 E(IMPR)=85.447 E(VDW )=1772.688 E(ELEC)=-32712.627 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=95.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-25473.079 grad(E)=1.571 E(BOND)=778.633 E(ANGL)=411.304 | | E(DIHE)=4094.663 E(IMPR)=86.271 E(VDW )=1775.223 E(ELEC)=-32718.791 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=95.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-25473.327 grad(E)=1.165 E(BOND)=778.366 E(ANGL)=411.253 | | E(DIHE)=4094.676 E(IMPR)=85.529 E(VDW )=1774.594 E(ELEC)=-32717.305 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=95.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25476.254 grad(E)=0.778 E(BOND)=778.840 E(ANGL)=410.750 | | E(DIHE)=4094.437 E(IMPR)=85.231 E(VDW )=1776.627 E(ELEC)=-32721.862 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=95.279 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25476.369 grad(E)=0.924 E(BOND)=779.102 E(ANGL)=410.727 | | E(DIHE)=4094.384 E(IMPR)=85.473 E(VDW )=1777.136 E(ELEC)=-32722.966 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=95.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25478.879 grad(E)=0.672 E(BOND)=780.005 E(ANGL)=410.092 | | E(DIHE)=4094.138 E(IMPR)=85.348 E(VDW )=1779.005 E(ELEC)=-32727.212 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=95.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25479.155 grad(E)=0.883 E(BOND)=780.657 E(ANGL)=409.951 | | E(DIHE)=4094.037 E(IMPR)=85.730 E(VDW )=1779.886 E(ELEC)=-32729.158 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=95.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-25481.591 grad(E)=1.036 E(BOND)=782.432 E(ANGL)=409.713 | | E(DIHE)=4094.014 E(IMPR)=85.722 E(VDW )=1782.697 E(ELEC)=-32735.840 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=95.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25481.596 grad(E)=0.992 E(BOND)=782.334 E(ANGL)=409.707 | | E(DIHE)=4094.014 E(IMPR)=85.662 E(VDW )=1782.577 E(ELEC)=-32735.562 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=95.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25484.188 grad(E)=0.822 E(BOND)=783.721 E(ANGL)=410.051 | | E(DIHE)=4093.871 E(IMPR)=85.221 E(VDW )=1785.321 E(ELEC)=-32742.126 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=95.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25484.198 grad(E)=0.874 E(BOND)=783.850 E(ANGL)=410.099 | | E(DIHE)=4093.863 E(IMPR)=85.283 E(VDW )=1785.508 E(ELEC)=-32742.560 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=95.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25486.663 grad(E)=0.757 E(BOND)=783.596 E(ANGL)=410.103 | | E(DIHE)=4093.875 E(IMPR)=84.796 E(VDW )=1787.820 E(ELEC)=-32746.755 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=95.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-25486.788 grad(E)=0.939 E(BOND)=783.684 E(ANGL)=410.214 | | E(DIHE)=4093.884 E(IMPR)=84.919 E(VDW )=1788.489 E(ELEC)=-32747.936 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=95.670 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25487.880 grad(E)=1.510 E(BOND)=782.885 E(ANGL)=409.964 | | E(DIHE)=4094.072 E(IMPR)=85.715 E(VDW )=1791.628 E(ELEC)=-32752.037 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=95.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-25488.429 grad(E)=0.894 E(BOND)=783.044 E(ANGL)=409.959 | | E(DIHE)=4093.999 E(IMPR)=84.737 E(VDW )=1790.459 E(ELEC)=-32750.537 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=95.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25490.562 grad(E)=0.605 E(BOND)=782.087 E(ANGL)=409.373 | | E(DIHE)=4094.269 E(IMPR)=84.313 E(VDW )=1792.312 E(ELEC)=-32752.585 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=95.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25491.061 grad(E)=0.818 E(BOND)=781.713 E(ANGL)=409.166 | | E(DIHE)=4094.489 E(IMPR)=84.439 E(VDW )=1793.778 E(ELEC)=-32754.158 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=95.350 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-25492.486 grad(E)=1.336 E(BOND)=781.066 E(ANGL)=409.370 | | E(DIHE)=4094.283 E(IMPR)=84.964 E(VDW )=1796.589 E(ELEC)=-32758.053 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=95.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-25492.689 grad(E)=0.965 E(BOND)=781.132 E(ANGL)=409.245 | | E(DIHE)=4094.332 E(IMPR)=84.452 E(VDW )=1795.844 E(ELEC)=-32757.039 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=95.176 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25494.415 grad(E)=0.659 E(BOND)=780.841 E(ANGL)=409.576 | | E(DIHE)=4094.012 E(IMPR)=84.161 E(VDW )=1797.813 E(ELEC)=-32760.067 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=95.001 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25494.421 grad(E)=0.699 E(BOND)=780.848 E(ANGL)=409.614 | | E(DIHE)=4093.993 E(IMPR)=84.199 E(VDW )=1797.942 E(ELEC)=-32760.260 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=94.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25495.796 grad(E)=0.530 E(BOND)=780.464 E(ANGL)=409.387 | | E(DIHE)=4094.085 E(IMPR)=84.050 E(VDW )=1798.935 E(ELEC)=-32761.818 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=94.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-25496.314 grad(E)=0.801 E(BOND)=780.339 E(ANGL)=409.312 | | E(DIHE)=4094.207 E(IMPR)=84.332 E(VDW )=1800.051 E(ELEC)=-32763.523 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=94.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-25497.967 grad(E)=0.932 E(BOND)=779.889 E(ANGL)=408.948 | | E(DIHE)=4094.315 E(IMPR)=84.297 E(VDW )=1802.228 E(ELEC)=-32766.349 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=94.465 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25497.994 grad(E)=0.822 E(BOND)=779.897 E(ANGL)=408.960 | | E(DIHE)=4094.301 E(IMPR)=84.168 E(VDW )=1801.978 E(ELEC)=-32766.031 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=94.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25499.880 grad(E)=0.695 E(BOND)=779.794 E(ANGL)=408.717 | | E(DIHE)=4094.143 E(IMPR)=84.192 E(VDW )=1803.916 E(ELEC)=-32769.224 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=94.304 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25499.909 grad(E)=0.784 E(BOND)=779.839 E(ANGL)=408.722 | | E(DIHE)=4094.125 E(IMPR)=84.316 E(VDW )=1804.195 E(ELEC)=-32769.670 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=94.278 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-25501.428 grad(E)=0.907 E(BOND)=780.925 E(ANGL)=408.560 | | E(DIHE)=4094.072 E(IMPR)=84.744 E(VDW )=1806.336 E(ELEC)=-32774.567 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=94.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25501.452 grad(E)=0.802 E(BOND)=780.765 E(ANGL)=408.550 | | E(DIHE)=4094.075 E(IMPR)=84.582 E(VDW )=1806.094 E(ELEC)=-32774.024 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=94.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-25502.898 grad(E)=0.778 E(BOND)=782.127 E(ANGL)=408.471 | | E(DIHE)=4094.343 E(IMPR)=84.518 E(VDW )=1808.110 E(ELEC)=-32778.904 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=94.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25502.903 grad(E)=0.730 E(BOND)=782.027 E(ANGL)=408.464 | | E(DIHE)=4094.326 E(IMPR)=84.467 E(VDW )=1807.989 E(ELEC)=-32778.617 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=94.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25504.382 grad(E)=0.599 E(BOND)=782.972 E(ANGL)=408.459 | | E(DIHE)=4094.236 E(IMPR)=84.258 E(VDW )=1809.700 E(ELEC)=-32782.381 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=94.223 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-25504.470 grad(E)=0.751 E(BOND)=783.368 E(ANGL)=408.516 | | E(DIHE)=4094.215 E(IMPR)=84.379 E(VDW )=1810.242 E(ELEC)=-32783.552 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=94.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25505.384 grad(E)=1.137 E(BOND)=784.226 E(ANGL)=408.275 | | E(DIHE)=4094.005 E(IMPR)=84.702 E(VDW )=1812.667 E(ELEC)=-32787.624 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=94.232 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-25505.576 grad(E)=0.772 E(BOND)=783.902 E(ANGL)=408.298 | | E(DIHE)=4094.064 E(IMPR)=84.282 E(VDW )=1811.945 E(ELEC)=-32786.429 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=94.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25507.042 grad(E)=0.553 E(BOND)=783.999 E(ANGL)=407.898 | | E(DIHE)=4094.031 E(IMPR)=83.762 E(VDW )=1813.789 E(ELEC)=-32788.936 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=94.226 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-25507.216 grad(E)=0.730 E(BOND)=784.190 E(ANGL)=407.799 | | E(DIHE)=4094.023 E(IMPR)=83.767 E(VDW )=1814.692 E(ELEC)=-32790.141 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=94.226 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-25508.716 grad(E)=0.745 E(BOND)=784.368 E(ANGL)=407.711 | | E(DIHE)=4093.867 E(IMPR)=83.652 E(VDW )=1817.356 E(ELEC)=-32794.092 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=94.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25508.717 grad(E)=0.764 E(BOND)=784.381 E(ANGL)=407.714 | | E(DIHE)=4093.863 E(IMPR)=83.671 E(VDW )=1817.427 E(ELEC)=-32794.194 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=94.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25510.225 grad(E)=0.647 E(BOND)=784.589 E(ANGL)=408.108 | | E(DIHE)=4093.603 E(IMPR)=83.600 E(VDW )=1820.232 E(ELEC)=-32798.657 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=94.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25510.225 grad(E)=0.650 E(BOND)=784.591 E(ANGL)=408.111 | | E(DIHE)=4093.602 E(IMPR)=83.603 E(VDW )=1820.245 E(ELEC)=-32798.677 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=94.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25511.559 grad(E)=0.571 E(BOND)=784.135 E(ANGL)=408.128 | | E(DIHE)=4093.538 E(IMPR)=83.802 E(VDW )=1822.302 E(ELEC)=-32801.627 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=94.145 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25511.627 grad(E)=0.709 E(BOND)=784.092 E(ANGL)=408.185 | | E(DIHE)=4093.524 E(IMPR)=84.009 E(VDW )=1822.890 E(ELEC)=-32802.458 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=94.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-25512.512 grad(E)=0.925 E(BOND)=783.363 E(ANGL)=408.010 | | E(DIHE)=4093.482 E(IMPR)=84.327 E(VDW )=1825.678 E(ELEC)=-32805.409 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=94.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-25512.651 grad(E)=0.649 E(BOND)=783.490 E(ANGL)=408.012 | | E(DIHE)=4093.491 E(IMPR)=83.994 E(VDW )=1824.920 E(ELEC)=-32804.616 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=94.059 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25513.814 grad(E)=0.480 E(BOND)=782.692 E(ANGL)=407.702 | | E(DIHE)=4093.394 E(IMPR)=83.812 E(VDW )=1826.697 E(ELEC)=-32806.129 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=94.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-25513.975 grad(E)=0.649 E(BOND)=782.384 E(ANGL)=407.619 | | E(DIHE)=4093.351 E(IMPR)=83.944 E(VDW )=1827.658 E(ELEC)=-32806.935 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=93.977 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-25515.224 grad(E)=0.711 E(BOND)=782.050 E(ANGL)=407.589 | | E(DIHE)=4093.150 E(IMPR)=84.072 E(VDW )=1830.243 E(ELEC)=-32810.314 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=93.951 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-25515.228 grad(E)=0.675 E(BOND)=782.051 E(ANGL)=407.581 | | E(DIHE)=4093.159 E(IMPR)=84.030 E(VDW )=1830.112 E(ELEC)=-32810.146 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=93.952 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-25516.271 grad(E)=0.790 E(BOND)=782.460 E(ANGL)=407.603 | | E(DIHE)=4092.957 E(IMPR)=84.230 E(VDW )=1832.396 E(ELEC)=-32813.882 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=93.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25516.301 grad(E)=0.670 E(BOND)=782.366 E(ANGL)=407.576 | | E(DIHE)=4092.985 E(IMPR)=84.088 E(VDW )=1832.065 E(ELEC)=-32813.346 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=93.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25517.469 grad(E)=0.628 E(BOND)=783.058 E(ANGL)=407.542 | | E(DIHE)=4092.967 E(IMPR)=83.911 E(VDW )=1834.001 E(ELEC)=-32816.918 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=93.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-25517.483 grad(E)=0.701 E(BOND)=783.177 E(ANGL)=407.559 | | E(DIHE)=4092.967 E(IMPR)=83.960 E(VDW )=1834.246 E(ELEC)=-32817.364 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=93.926 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-25518.297 grad(E)=0.869 E(BOND)=783.899 E(ANGL)=407.327 | | E(DIHE)=4093.008 E(IMPR)=84.205 E(VDW )=1836.326 E(ELEC)=-32821.060 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=93.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-25518.384 grad(E)=0.641 E(BOND)=783.683 E(ANGL)=407.353 | | E(DIHE)=4092.996 E(IMPR)=83.948 E(VDW )=1835.826 E(ELEC)=-32820.183 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=93.939 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25519.460 grad(E)=0.421 E(BOND)=783.904 E(ANGL)=407.037 | | E(DIHE)=4092.914 E(IMPR)=83.864 E(VDW )=1837.011 E(ELEC)=-32822.205 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=93.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-25519.704 grad(E)=0.556 E(BOND)=784.255 E(ANGL)=406.920 | | E(DIHE)=4092.861 E(IMPR)=84.015 E(VDW )=1837.919 E(ELEC)=-32823.724 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=94.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-25520.936 grad(E)=0.523 E(BOND)=785.044 E(ANGL)=406.789 | | E(DIHE)=4092.865 E(IMPR)=83.931 E(VDW )=1839.312 E(ELEC)=-32826.943 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=94.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-25521.014 grad(E)=0.667 E(BOND)=785.399 E(ANGL)=406.807 | | E(DIHE)=4092.872 E(IMPR)=84.037 E(VDW )=1839.769 E(ELEC)=-32827.977 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=94.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-25521.819 grad(E)=0.934 E(BOND)=786.833 E(ANGL)=407.040 | | E(DIHE)=4092.975 E(IMPR)=84.096 E(VDW )=1841.504 E(ELEC)=-32832.403 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=94.054 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-25521.960 grad(E)=0.648 E(BOND)=786.372 E(ANGL)=406.934 | | E(DIHE)=4092.944 E(IMPR)=83.833 E(VDW )=1841.014 E(ELEC)=-32831.173 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=94.049 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25523.103 grad(E)=0.488 E(BOND)=786.872 E(ANGL)=406.977 | | E(DIHE)=4092.897 E(IMPR)=83.797 E(VDW )=1842.180 E(ELEC)=-32833.961 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=94.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-25523.202 grad(E)=0.630 E(BOND)=787.167 E(ANGL)=407.059 | | E(DIHE)=4092.885 E(IMPR)=83.947 E(VDW )=1842.649 E(ELEC)=-32835.057 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=94.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-25524.159 grad(E)=0.749 E(BOND)=787.029 E(ANGL)=406.968 | | E(DIHE)=4092.821 E(IMPR)=84.150 E(VDW )=1844.371 E(ELEC)=-32837.634 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=94.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-25524.192 grad(E)=0.626 E(BOND)=787.013 E(ANGL)=406.959 | | E(DIHE)=4092.828 E(IMPR)=84.008 E(VDW )=1844.101 E(ELEC)=-32837.237 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=94.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25525.224 grad(E)=0.537 E(BOND)=786.125 E(ANGL)=406.753 | | E(DIHE)=4092.856 E(IMPR)=83.808 E(VDW )=1845.604 E(ELEC)=-32838.446 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=94.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-25525.226 grad(E)=0.563 E(BOND)=786.094 E(ANGL)=406.751 | | E(DIHE)=4092.858 E(IMPR)=83.823 E(VDW )=1845.680 E(ELEC)=-32838.506 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=94.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25526.124 grad(E)=0.578 E(BOND)=785.335 E(ANGL)=406.971 | | E(DIHE)=4092.746 E(IMPR)=83.894 E(VDW )=1846.948 E(ELEC)=-32840.046 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=94.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25526.131 grad(E)=0.629 E(BOND)=785.281 E(ANGL)=407.003 | | E(DIHE)=4092.737 E(IMPR)=83.945 E(VDW )=1847.068 E(ELEC)=-32840.190 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=94.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-25526.834 grad(E)=0.757 E(BOND)=784.826 E(ANGL)=407.415 | | E(DIHE)=4092.678 E(IMPR)=84.099 E(VDW )=1848.540 E(ELEC)=-32842.395 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=93.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25526.871 grad(E)=0.609 E(BOND)=784.882 E(ANGL)=407.321 | | E(DIHE)=4092.688 E(IMPR)=83.958 E(VDW )=1848.269 E(ELEC)=-32841.994 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=93.979 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25527.790 grad(E)=0.413 E(BOND)=784.688 E(ANGL)=407.499 | | E(DIHE)=4092.686 E(IMPR)=83.665 E(VDW )=1849.495 E(ELEC)=-32843.829 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=93.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-25527.901 grad(E)=0.537 E(BOND)=784.686 E(ANGL)=407.649 | | E(DIHE)=4092.694 E(IMPR)=83.679 E(VDW )=1850.100 E(ELEC)=-32844.720 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=93.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-25528.848 grad(E)=0.509 E(BOND)=784.534 E(ANGL)=407.539 | | E(DIHE)=4092.620 E(IMPR)=83.595 E(VDW )=1851.582 E(ELEC)=-32846.659 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=93.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-25528.880 grad(E)=0.610 E(BOND)=784.546 E(ANGL)=407.546 | | E(DIHE)=4092.605 E(IMPR)=83.668 E(VDW )=1851.915 E(ELEC)=-32847.089 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=93.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25529.682 grad(E)=0.628 E(BOND)=784.734 E(ANGL)=407.205 | | E(DIHE)=4092.675 E(IMPR)=83.654 E(VDW )=1853.691 E(ELEC)=-32849.462 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=93.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-25529.709 grad(E)=0.524 E(BOND)=784.674 E(ANGL)=407.236 | | E(DIHE)=4092.663 E(IMPR)=83.566 E(VDW )=1853.416 E(ELEC)=-32849.099 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=93.777 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25530.537 grad(E)=0.430 E(BOND)=784.945 E(ANGL)=406.751 | | E(DIHE)=4092.626 E(IMPR)=83.642 E(VDW )=1854.517 E(ELEC)=-32850.801 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=93.740 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-25530.652 grad(E)=0.597 E(BOND)=785.187 E(ANGL)=406.554 | | E(DIHE)=4092.609 E(IMPR)=83.834 E(VDW )=1855.117 E(ELEC)=-32851.715 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=93.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25531.208 grad(E)=0.807 E(BOND)=786.245 E(ANGL)=406.233 | | E(DIHE)=4092.550 E(IMPR)=84.095 E(VDW )=1856.810 E(ELEC)=-32854.918 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=93.715 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-25531.321 grad(E)=0.545 E(BOND)=785.892 E(ANGL)=406.297 | | E(DIHE)=4092.565 E(IMPR)=83.828 E(VDW )=1856.313 E(ELEC)=-32853.988 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=93.716 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25532.119 grad(E)=0.385 E(BOND)=786.611 E(ANGL)=406.261 | | E(DIHE)=4092.519 E(IMPR)=83.724 E(VDW )=1857.254 E(ELEC)=-32856.282 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=93.736 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-25532.311 grad(E)=0.534 E(BOND)=787.319 E(ANGL)=406.325 | | E(DIHE)=4092.488 E(IMPR)=83.816 E(VDW )=1858.005 E(ELEC)=-32858.086 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=93.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-25532.768 grad(E)=0.952 E(BOND)=788.133 E(ANGL)=405.998 | | E(DIHE)=4092.626 E(IMPR)=84.224 E(VDW )=1859.629 E(ELEC)=-32861.171 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=93.777 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-25532.939 grad(E)=0.599 E(BOND)=787.800 E(ANGL)=406.077 | | E(DIHE)=4092.576 E(IMPR)=83.855 E(VDW )=1859.068 E(ELEC)=-32860.116 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=93.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25533.710 grad(E)=0.417 E(BOND)=787.855 E(ANGL)=405.709 | | E(DIHE)=4092.718 E(IMPR)=83.618 E(VDW )=1860.141 E(ELEC)=-32861.535 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=93.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-25533.753 grad(E)=0.511 E(BOND)=787.921 E(ANGL)=405.631 | | E(DIHE)=4092.762 E(IMPR)=83.642 E(VDW )=1860.464 E(ELEC)=-32861.955 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=93.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25534.478 grad(E)=0.426 E(BOND)=787.459 E(ANGL)=405.429 | | E(DIHE)=4092.708 E(IMPR)=83.482 E(VDW )=1861.373 E(ELEC)=-32862.797 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=93.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-25534.515 grad(E)=0.527 E(BOND)=787.366 E(ANGL)=405.396 | | E(DIHE)=4092.696 E(IMPR)=83.533 E(VDW )=1861.634 E(ELEC)=-32863.035 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=93.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-25535.289 grad(E)=0.496 E(BOND)=786.693 E(ANGL)=405.471 | | E(DIHE)=4092.687 E(IMPR)=83.482 E(VDW )=1862.725 E(ELEC)=-32864.385 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=93.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-25535.289 grad(E)=0.504 E(BOND)=786.686 E(ANGL)=405.474 | | E(DIHE)=4092.687 E(IMPR)=83.488 E(VDW )=1862.742 E(ELEC)=-32864.405 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=93.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-25536.055 grad(E)=0.449 E(BOND)=786.046 E(ANGL)=405.625 | | E(DIHE)=4092.903 E(IMPR)=83.423 E(VDW )=1863.678 E(ELEC)=-32865.804 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=94.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-25536.059 grad(E)=0.484 E(BOND)=786.009 E(ANGL)=405.647 | | E(DIHE)=4092.923 E(IMPR)=83.447 E(VDW )=1863.756 E(ELEC)=-32865.918 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=94.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-25536.725 grad(E)=0.579 E(BOND)=785.346 E(ANGL)=405.778 | | E(DIHE)=4093.146 E(IMPR)=83.405 E(VDW )=1864.682 E(ELEC)=-32867.169 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=94.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-25536.727 grad(E)=0.547 E(BOND)=785.373 E(ANGL)=405.765 | | E(DIHE)=4093.133 E(IMPR)=83.386 E(VDW )=1864.631 E(ELEC)=-32867.101 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=94.105 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-25537.385 grad(E)=0.492 E(BOND)=784.718 E(ANGL)=405.739 | | E(DIHE)=4093.083 E(IMPR)=83.372 E(VDW )=1865.464 E(ELEC)=-32867.912 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=94.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-25537.385 grad(E)=0.484 E(BOND)=784.726 E(ANGL)=405.738 | | E(DIHE)=4093.084 E(IMPR)=83.365 E(VDW )=1865.450 E(ELEC)=-32867.899 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=94.179 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25538.083 grad(E)=0.366 E(BOND)=784.398 E(ANGL)=405.453 | | E(DIHE)=4093.057 E(IMPR)=83.287 E(VDW )=1866.064 E(ELEC)=-32868.571 | | E(HARM)=0.000 E(CDIH)=3.997 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-25538.189 grad(E)=0.504 E(BOND)=784.297 E(ANGL)=405.346 | | E(DIHE)=4093.045 E(IMPR)=83.368 E(VDW )=1866.422 E(ELEC)=-32868.954 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=94.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-25538.681 grad(E)=0.750 E(BOND)=784.716 E(ANGL)=405.070 | | E(DIHE)=4093.149 E(IMPR)=83.625 E(VDW )=1867.473 E(ELEC)=-32871.030 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=94.316 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-25538.768 grad(E)=0.521 E(BOND)=784.559 E(ANGL)=405.122 | | E(DIHE)=4093.118 E(IMPR)=83.402 E(VDW )=1867.175 E(ELEC)=-32870.450 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=94.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25539.425 grad(E)=0.447 E(BOND)=785.262 E(ANGL)=405.080 | | E(DIHE)=4093.200 E(IMPR)=83.307 E(VDW )=1868.000 E(ELEC)=-32872.550 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=94.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-25539.437 grad(E)=0.509 E(BOND)=785.393 E(ANGL)=405.088 | | E(DIHE)=4093.213 E(IMPR)=83.339 E(VDW )=1868.128 E(ELEC)=-32872.873 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=94.326 | | E(COUP)=0.000 E(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 =-25539.940 grad(E)=0.607 E(BOND)=786.307 E(ANGL)=405.041 | | E(DIHE)=4093.233 E(IMPR)=83.397 E(VDW )=1869.024 E(ELEC)=-32875.259 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=94.356 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25539.963 grad(E)=0.493 E(BOND)=786.128 E(ANGL)=405.037 | | E(DIHE)=4093.229 E(IMPR)=83.311 E(VDW )=1868.865 E(ELEC)=-32874.842 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=94.350 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25540.603 grad(E)=0.339 E(BOND)=786.714 E(ANGL)=404.841 | | E(DIHE)=4093.219 E(IMPR)=83.234 E(VDW )=1869.529 E(ELEC)=-32876.535 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=94.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-25540.667 grad(E)=0.435 E(BOND)=787.029 E(ANGL)=404.795 | | E(DIHE)=4093.218 E(IMPR)=83.298 E(VDW )=1869.819 E(ELEC)=-32877.263 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=94.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-25541.300 grad(E)=0.421 E(BOND)=787.412 E(ANGL)=404.402 | | E(DIHE)=4093.323 E(IMPR)=83.120 E(VDW )=1870.571 E(ELEC)=-32878.594 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=94.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25541.315 grad(E)=0.491 E(BOND)=787.507 E(ANGL)=404.347 | | E(DIHE)=4093.344 E(IMPR)=83.141 E(VDW )=1870.709 E(ELEC)=-32878.835 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=94.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25541.791 grad(E)=0.621 E(BOND)=787.950 E(ANGL)=404.166 | | E(DIHE)=4093.266 E(IMPR)=83.213 E(VDW )=1871.626 E(ELEC)=-32880.447 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=94.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-25541.828 grad(E)=0.480 E(BOND)=787.830 E(ANGL)=404.187 | | E(DIHE)=4093.282 E(IMPR)=83.110 E(VDW )=1871.431 E(ELEC)=-32880.108 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=94.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25542.436 grad(E)=0.342 E(BOND)=787.952 E(ANGL)=404.229 | | E(DIHE)=4093.211 E(IMPR)=83.065 E(VDW )=1872.094 E(ELEC)=-32881.399 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=94.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-25542.470 grad(E)=0.421 E(BOND)=788.029 E(ANGL)=404.267 | | E(DIHE)=4093.193 E(IMPR)=83.126 E(VDW )=1872.296 E(ELEC)=-32881.786 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=94.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-25543.088 grad(E)=0.353 E(BOND)=787.784 E(ANGL)=404.339 | | E(DIHE)=4093.234 E(IMPR)=83.058 E(VDW )=1872.871 E(ELEC)=-32882.811 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=94.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-25543.134 grad(E)=0.453 E(BOND)=787.751 E(ANGL)=404.398 | | E(DIHE)=4093.250 E(IMPR)=83.109 E(VDW )=1873.079 E(ELEC)=-32883.175 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=94.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-25543.521 grad(E)=0.679 E(BOND)=786.929 E(ANGL)=404.376 | | E(DIHE)=4093.251 E(IMPR)=83.287 E(VDW )=1873.802 E(ELEC)=-32883.637 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=94.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-25543.603 grad(E)=0.460 E(BOND)=787.135 E(ANGL)=404.359 | | E(DIHE)=4093.250 E(IMPR)=83.105 E(VDW )=1873.586 E(ELEC)=-32883.503 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=94.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25544.119 grad(E)=0.414 E(BOND)=786.411 E(ANGL)=404.241 | | E(DIHE)=4093.204 E(IMPR)=83.099 E(VDW )=1874.111 E(ELEC)=-32883.610 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=94.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25544.125 grad(E)=0.458 E(BOND)=786.343 E(ANGL)=404.236 | | E(DIHE)=4093.200 E(IMPR)=83.127 E(VDW )=1874.172 E(ELEC)=-32883.622 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=94.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25544.516 grad(E)=0.571 E(BOND)=785.870 E(ANGL)=404.080 | | E(DIHE)=4093.170 E(IMPR)=83.261 E(VDW )=1874.751 E(ELEC)=-32884.014 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=94.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-25544.541 grad(E)=0.451 E(BOND)=785.945 E(ANGL)=404.099 | | E(DIHE)=4093.176 E(IMPR)=83.166 E(VDW )=1874.637 E(ELEC)=-32883.938 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=94.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-25545.083 grad(E)=0.313 E(BOND)=785.826 E(ANGL)=403.989 | | E(DIHE)=4093.208 E(IMPR)=83.107 E(VDW )=1875.054 E(ELEC)=-32884.617 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=94.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-25545.152 grad(E)=0.413 E(BOND)=785.822 E(ANGL)=403.972 | | E(DIHE)=4093.229 E(IMPR)=83.173 E(VDW )=1875.270 E(ELEC)=-32884.958 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=94.292 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-25545.707 grad(E)=0.404 E(BOND)=786.011 E(ANGL)=404.219 | | E(DIHE)=4093.279 E(IMPR)=83.114 E(VDW )=1875.726 E(ELEC)=-32886.406 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=94.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-25545.712 grad(E)=0.442 E(BOND)=786.043 E(ANGL)=404.252 | | E(DIHE)=4093.285 E(IMPR)=83.133 E(VDW )=1875.772 E(ELEC)=-32886.547 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=94.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-25546.065 grad(E)=0.601 E(BOND)=786.395 E(ANGL)=404.572 | | E(DIHE)=4093.270 E(IMPR)=83.116 E(VDW )=1876.250 E(ELEC)=-32888.022 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=94.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-25546.121 grad(E)=0.424 E(BOND)=786.272 E(ANGL)=404.468 | | E(DIHE)=4093.273 E(IMPR)=83.022 E(VDW )=1876.120 E(ELEC)=-32887.626 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=94.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25546.598 grad(E)=0.328 E(BOND)=786.413 E(ANGL)=404.438 | | E(DIHE)=4093.267 E(IMPR)=82.918 E(VDW )=1876.381 E(ELEC)=-32888.372 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=94.310 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-25546.631 grad(E)=0.416 E(BOND)=786.496 E(ANGL)=404.449 | | E(DIHE)=4093.267 E(IMPR)=82.949 E(VDW )=1876.473 E(ELEC)=-32888.629 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=94.326 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-25547.101 grad(E)=0.457 E(BOND)=786.892 E(ANGL)=404.357 | | E(DIHE)=4093.337 E(IMPR)=82.896 E(VDW )=1876.749 E(ELEC)=-32889.770 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=94.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-25547.102 grad(E)=0.439 E(BOND)=786.872 E(ANGL)=404.358 | | E(DIHE)=4093.334 E(IMPR)=82.887 E(VDW )=1876.738 E(ELEC)=-32889.726 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=94.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25547.551 grad(E)=0.429 E(BOND)=787.514 E(ANGL)=404.365 | | E(DIHE)=4093.373 E(IMPR)=82.887 E(VDW )=1876.939 E(ELEC)=-32891.193 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=94.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-25547.552 grad(E)=0.410 E(BOND)=787.482 E(ANGL)=404.362 | | E(DIHE)=4093.371 E(IMPR)=82.876 E(VDW )=1876.930 E(ELEC)=-32891.130 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=94.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25547.954 grad(E)=0.448 E(BOND)=787.923 E(ANGL)=404.320 | | E(DIHE)=4093.349 E(IMPR)=82.996 E(VDW )=1877.108 E(ELEC)=-32892.302 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=94.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-25547.954 grad(E)=0.455 E(BOND)=787.931 E(ANGL)=404.320 | | E(DIHE)=4093.349 E(IMPR)=83.001 E(VDW )=1877.111 E(ELEC)=-32892.320 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=94.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25548.378 grad(E)=0.357 E(BOND)=788.138 E(ANGL)=404.282 | | E(DIHE)=4093.327 E(IMPR)=82.989 E(VDW )=1877.331 E(ELEC)=-32893.155 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=94.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-25548.379 grad(E)=0.376 E(BOND)=788.154 E(ANGL)=404.283 | | E(DIHE)=4093.326 E(IMPR)=83.002 E(VDW )=1877.343 E(ELEC)=-32893.201 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=94.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($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= 2.831 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.271 E(NOE)= 3.681 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.066 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.226 E(NOE)= 2.551 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.711 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.211 E(NOE)= 2.226 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.760 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.260 E(NOE)= 3.369 ========== 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= 3.723 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.213 E(NOE)= 2.278 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.067 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.227 E(NOE)= 2.568 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.710 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.210 E(NOE)= 2.208 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.726 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.417 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.287 E(NOE)= 4.129 ========== spectrum 1 restraint 3765 ========== set-i-atoms 88 LEU HA set-j-atoms 88 LEU HD11 88 LEU HD12 88 LEU HD13 88 LEU HD21 88 LEU HD22 88 LEU HD23 R= 3.313 NOE= 0.00 (- 0.00/+ 3.09) Delta= -0.223 E(NOE)= 2.489 ========== spectrum 1 restraint 4058 ========== set-i-atoms 388 LEU HA set-j-atoms 388 LEU HD11 388 LEU HD12 388 LEU HD13 388 LEU HD21 388 LEU HD22 388 LEU HD23 R= 3.309 NOE= 0.00 (- 0.00/+ 3.09) Delta= -0.219 E(NOE)= 2.394 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 11 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 11 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 11.0000 (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= 2.831 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.271 E(NOE)= 3.681 ========== 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= 4.213 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.329 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.199 E(NOE)= 1.979 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.066 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.226 E(NOE)= 2.551 ========== spectrum 1 restraint 276 ========== set-i-atoms 13 PHE HE1 13 PHE HE2 set-j-atoms 14 ARG HG1 14 ARG HG2 R= 5.603 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 392 ========== set-i-atoms 13 PHE HE1 13 PHE HE2 set-j-atoms 31 LEU HG R= 4.520 NOE= 0.00 (- 0.00/+ 4.41) Delta= -0.110 E(NOE)= 0.608 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.633 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.133 E(NOE)= 0.878 ========== spectrum 1 restraint 651 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 81 ALA HN R= 5.613 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.133 E(NOE)= 0.883 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.650 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.150 E(NOE)= 1.123 ========== spectrum 1 restraint 963 ========== set-i-atoms 63 PRO HD1 set-j-atoms 66 ILE HG12 R= 5.661 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.161 E(NOE)= 1.295 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.203 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.143 E(NOE)= 1.016 ========== spectrum 1 restraint 1020 ========== 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 HG1 74 ARG HG2 R= 4.635 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.711 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.211 E(NOE)= 2.226 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.347 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.127 E(NOE)= 0.803 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.760 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.260 E(NOE)= 3.369 ========== spectrum 1 restraint 1453 ========== set-i-atoms 80 GLU HN set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 5.645 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.175 E(NOE)= 1.524 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.416 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.186 E(NOE)= 1.721 ========== spectrum 1 restraint 1613 ========== set-i-atoms 17 HIS HD2 set-j-atoms 19 GLU HB2 R= 5.331 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.171 E(NOE)= 1.467 ========== 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= 3.723 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.213 E(NOE)= 2.278 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.120 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.170 E(NOE)= 1.447 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.067 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.227 E(NOE)= 2.568 ========== spectrum 1 restraint 2115 ========== set-i-atoms 336 ARG HD1 set-j-atoms 340 ARG HN R= 5.622 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 2296 ========== set-i-atoms 359 LEU HD21 359 LEU HD22 359 LEU HD23 set-j-atoms 381 ALA HN R= 5.598 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.630 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.130 E(NOE)= 0.844 ========== spectrum 1 restraint 2520 ========== set-i-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 set-j-atoms 389 ARG HD1 389 ARG HD2 R= 4.583 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.123 E(NOE)= 0.757 ========== spectrum 1 restraint 2585 ========== set-i-atoms 363 PRO HD1 set-j-atoms 366 ILE HG12 R= 5.643 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.200 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.140 E(NOE)= 0.976 ========== 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= 4.419 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.710 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.210 E(NOE)= 2.208 ========== spectrum 1 restraint 2839 ========== set-i-atoms 389 ARG HN set-j-atoms 390 ARG HN R= 4.424 NOE= 0.00 (- 0.00/+ 4.24) Delta= -0.184 E(NOE)= 1.690 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.726 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 3077 ========== set-i-atoms 380 GLU HN set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 5.651 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.181 E(NOE)= 1.640 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.341 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.417 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.287 E(NOE)= 4.129 ========== spectrum 1 restraint 3259 ========== set-i-atoms 317 HIS HD2 set-j-atoms 319 GLU HB2 R= 5.280 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.101 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.151 E(NOE)= 1.137 ========== spectrum 1 restraint 3391 ========== set-i-atoms 24 PRO HD1 set-j-atoms 25 GLN HE21 25 GLN HE22 R= 5.498 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.158 E(NOE)= 1.244 ========== spectrum 1 restraint 3512 ========== set-i-atoms 37 GLN HG1 37 GLN HG2 set-j-atoms 40 ARG HG1 40 ARG HG2 R= 5.269 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.139 E(NOE)= 0.973 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.774 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.184 E(NOE)= 1.699 ========== spectrum 1 restraint 3765 ========== set-i-atoms 88 LEU HA set-j-atoms 88 LEU HD11 88 LEU HD12 88 LEU HD13 88 LEU HD21 88 LEU HD22 88 LEU HD23 R= 3.313 NOE= 0.00 (- 0.00/+ 3.09) Delta= -0.223 E(NOE)= 2.489 ========== 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 3877 ========== set-i-atoms 337 GLN HG1 337 GLN HG2 set-j-atoms 340 ARG HG1 340 ARG HG2 R= 5.246 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 3930 ========== set-i-atoms 347 GLU HG1 347 GLU HG2 set-j-atoms 348 GLN HN R= 4.052 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.182 E(NOE)= 1.663 ========== spectrum 1 restraint 3938 ========== set-i-atoms 351 GLU HN set-j-atoms 351 GLU HG1 351 GLU HG2 R= 3.773 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.183 E(NOE)= 1.681 ========== spectrum 1 restraint 4058 ========== set-i-atoms 388 LEU HA set-j-atoms 388 LEU HD11 388 LEU HD12 388 LEU HD13 388 LEU HD21 388 LEU HD22 388 LEU HD23 R= 3.309 NOE= 0.00 (- 0.00/+ 3.09) Delta= -0.219 E(NOE)= 2.394 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 45 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 45 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 45.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.215834E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.504 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.503535 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 25 N | 25 CA ) 1.388 1.458 -0.070 1.210 250.000 ( 25 CA | 25 CB ) 1.478 1.530 -0.052 0.686 250.000 ( 30 CD | 30 NE2 ) 1.276 1.328 -0.052 0.677 250.000 ( 319 N | 319 CA ) 1.402 1.458 -0.056 0.776 250.000 ( 325 CD | 325 NE2 ) 1.276 1.328 -0.052 0.669 250.000 ( 359 N | 359 CA ) 1.404 1.458 -0.054 0.717 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.178944E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CZ | 10 NH1 | 10 HH12) 125.188 119.999 5.188 0.410 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 112.779 120.002 -7.223 0.795 50.000 ( 10 HH21| 10 NH2 | 10 HH22) 112.658 120.002 -7.344 0.821 50.000 ( 11 HN | 11 N | 11 CA ) 113.061 119.237 -6.176 0.581 50.000 ( 11 CB | 11 CG | 11 HG ) 100.335 109.249 -8.913 1.210 50.000 ( 12 HH11| 12 NH1 | 12 HH12) 114.407 120.002 -5.594 0.477 50.000 ( 14 CZ | 14 NH2 | 14 HH22) 126.072 119.999 6.073 0.562 50.000 ( 17 CD2 | 17 NE2 | 17 HE2 ) 117.551 125.505 -7.954 0.964 50.000 ( 22 N | 22 CA | 22 CB ) 103.956 111.488 -7.531 4.319 250.000 ( 22 CA | 22 CB | 22 HB ) 97.572 108.278 -10.706 1.746 50.000 ( 22 CA | 22 CB | 22 CG2 ) 116.580 110.488 6.091 2.826 250.000 ( 32 HH11| 32 NH1 | 32 HH12) 114.941 120.002 -5.061 0.390 50.000 ( 49 CG | 49 SD | 49 CE ) 95.892 100.899 -5.007 1.909 250.000 ( 53 HN | 53 N | 53 CA ) 113.724 119.237 -5.513 0.463 50.000 ( 52 C | 53 N | 53 HN ) 124.415 119.249 5.166 0.407 50.000 ( 55 CA | 55 CB | 55 HB1 ) 103.571 109.283 -5.712 0.497 50.000 ( 62 CA | 62 CB | 62 HB2 ) 103.882 109.283 -5.401 0.444 50.000 ( 74 HH21| 74 NH2 | 74 HH22) 114.952 120.002 -5.049 0.388 50.000 ( 89 CZ | 89 NH1 | 89 HH11) 126.152 119.999 6.153 0.577 50.000 ( 89 HH11| 89 NH1 | 89 HH12) 113.689 120.002 -6.313 0.607 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 112.476 120.002 -7.526 0.863 50.000 ( 311 HN | 311 N | 311 CA ) 113.316 119.237 -5.920 0.534 50.000 ( 311 CB | 311 CG | 311 HG ) 100.642 109.249 -8.607 1.128 50.000 ( 314 CD | 314 NE | 314 HE ) 112.096 118.099 -6.002 0.549 50.000 ( 317 CD2 | 317 NE2 | 317 HE2 ) 119.901 125.505 -5.604 0.478 50.000 ( 325 CA | 325 CB | 325 HB2 ) 104.147 109.283 -5.136 0.402 50.000 ( 325 HB2 | 325 CB | 325 CG ) 102.833 108.724 -5.891 0.529 50.000 ( 339 CG | 339 CD1 | 339 HD13) 101.744 109.473 -7.729 0.910 50.000 ( 340 HN | 340 N | 340 CA ) 114.166 119.237 -5.071 0.392 50.000 ( 340 HH11| 340 NH1 | 340 HH12) 114.753 120.002 -5.249 0.420 50.000 ( 349 CG | 349 SD | 349 CE ) 95.643 100.899 -5.256 2.104 250.000 ( 353 HN | 353 N | 353 CA ) 114.211 119.237 -5.026 0.385 50.000 ( 353 CB | 353 CA | 353 C ) 116.239 110.109 6.130 2.861 250.000 ( 359 CA | 359 CB | 359 HB1 ) 102.724 109.283 -6.560 0.655 50.000 ( 369 HH11| 369 NH1 | 369 HH12) 114.539 120.002 -5.462 0.454 50.000 ( 388 HA | 388 CA | 388 C ) 103.549 108.991 -5.442 0.451 50.000 ( 389 HN | 389 N | 389 CA ) 112.671 119.237 -6.566 0.657 50.000 ( 389 HH11| 389 NH1 | 389 HH12) 114.166 120.002 -5.836 0.519 50.000 ( 388 C | 389 N | 389 CA ) 126.730 121.654 5.076 1.962 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 39 RMS deviation= 1.222 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.22162 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 39.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 172.862 180.000 7.138 1.552 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -173.873 180.000 -6.127 1.143 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.334 180.000 5.666 0.978 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 174.484 180.000 5.516 0.927 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 172.427 180.000 7.573 1.747 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -173.092 180.000 -6.908 1.453 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -174.884 180.000 -5.116 0.797 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 171.454 180.000 8.546 2.225 100.000 0 ( 313 CA | 313 C | 314 N | 314 CA ) -172.076 180.000 -7.924 1.912 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 173.837 180.000 6.163 1.157 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 173.599 180.000 6.401 1.248 100.000 0 ( 339 CA | 339 C | 340 N | 340 CA ) 174.532 180.000 5.468 0.911 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 173.459 180.000 6.541 1.303 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 173.234 180.000 6.766 1.394 100.000 0 ( 358 CA | 358 C | 359 N | 359 CA ) -173.978 180.000 -6.022 1.105 100.000 0 ( 370 CA | 370 C | 371 N | 371 CA ) -174.592 180.000 -5.408 0.891 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -174.907 180.000 -5.093 0.790 100.000 0 ( 388 CA | 388 C | 389 N | 389 CA ) 173.131 180.000 6.869 1.437 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.128 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.12764 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($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 7267 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7267 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 354076 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6720.978 grad(E)=3.064 E(BOND)=87.072 E(ANGL)=347.592 | | E(DIHE)=818.665 E(IMPR)=83.002 E(VDW )=-753.775 E(ELEC)=-7402.248 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=94.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7267 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_10.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= 7267 current= 0 HEAP: maximum use= 3115171 current use= 822672 X-PLOR: total CPU time= 1501.2900 s X-PLOR: entry time at 16:24:12 21-Dec-05 X-PLOR: exit time at 16:49:15 21-Dec-05